{ "compound_structure": [ { "compound_id": 2321158, "pref_name": "DAVALINTIDE", "inchikey": "SLYFITHISHUGLZ-LWZDQURMSA-N", "inchi": 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"VOMKSBFLAZZBOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H57FN4O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-36(45)47-34-17-16-24-44-38(34)41-29(2)32(39(44)46)23-27-43-25-21-30(22-26-43)37-33-20-19-31(40)28-35(33)48-42-37/h19-20,28,30,34H,3-18,21-27H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCC(=O)OC1CCCn2c1nc(C)c(CCN1CCC(c3noc4cc(F)ccc34)CC1)c2=O" }, { "compound_id": 2125920, "pref_name": "BARUSIBAN", "inchikey": "UGNGRKKDUVKQDF-IHOMMZCZSA-N", "inchi": "InChI=1S/C40H63N9O8S/c1-6-23(3)34-38(55)46-31(20-32(42)51)36(53)45-29(40(57)49(5)26(22-50)11-10-16-41)14-17-58-18-15-33(52)44-30(19-25-21-43-28-13-9-8-12-27(25)28)37(54)47-35(24(4)7-2)39(56)48-34/h8-9,12-13,21,23-24,26,29-31,34-35,43,50H,6-7,10-11,14-20,22,41H2,1-5H3,(H2,42,51)(H,44,52)(H,45,53)(H,46,55)(H,47,54)(H,48,56)/t23-,24+,26+,29+,30-,31+,34+,35+/m1/s1", "smiles": "CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CCSCC[C@@H](C(=O)N(C)[C@H](CO)CCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@H](C)CC)NC1=O" }, { "compound_id": 2123504, "pref_name": "CLORAZEPATE DIPOTASSIUM", "inchikey": "QCHSEDTUUKDTIG-UHFFFAOYSA-L", "inchi": "InChI=1S/C16H11ClN2O3.2K.H2O/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12;;;/h1-8,14H,(H,18,20)(H,21,22);;;1H2/q;2*+1;/p-2", "smiles": "O=C([O-])C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O.[K+].[K+].[OH-]" }, { "compound_id": 2320953, "pref_name": "BITHIONOL", "inchikey": "JFIOVJDNOJYLKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H", "smiles": "Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O" }, { "compound_id": 2126549, "pref_name": "ELACESTRANT", "inchikey": "SIFNOOUKXBRGGB-AREMUKBSSA-N", "inchi": "InChI=1S/C30H38N2O2/c1-4-31-17-16-22-6-8-23(9-7-22)21-32(5-2)30-20-28(34-3)14-15-29(30)26-11-10-25-19-27(33)13-12-24(25)18-26/h6-9,12-15,19-20,26,31,33H,4-5,10-11,16-18,21H2,1-3H3/t26-/m1/s1", "smiles": "CCNCCc1ccc(CN(CC)c2cc(OC)ccc2[C@@H]2CCc3cc(O)ccc3C2)cc1" }, { "compound_id": 2321683, "pref_name": "ROSE BENGAL", "inchikey": "IICCLYANAQEHCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H4Cl4I4O5/c21-9-7-8(10(22)12(24)11(9)23)20(33-19(7)31)3-1-5(25)15(29)13(27)17(3)32-18-4(20)2-6(26)16(30)14(18)28/h1-2,29-30H", "smiles": "O=C1OC2(c3cc(I)c(O)c(I)c3Oc3c2cc(I)c(O)c3I)c2c(Cl)c(Cl)c(Cl)c(Cl)c21" }, { "compound_id": 2319142, "pref_name": "AVN-944", "inchikey": "GYCPCOJTCINIFZ-OXJNMPFZSA-N", "inchi": "InChI=1S/C25H27N5O5/c1-4-20(10-11-26)35-25(32)28-16(2)17-6-5-7-18(12-17)29-24(31)30-19-8-9-21(22(13-19)33-3)23-14-27-15-34-23/h5-9,12-16,20H,4,10H2,1-3H3,(H,28,32)(H2,29,30,31)/t16-,20+/m0/s1", "smiles": "CC[C@H](CC#N)OC(=O)N[C@@H](C)c1cccc(NC(=O)Nc2ccc(-c3cnco3)c(OC)c2)c1" }, { "compound_id": 2126950, "pref_name": "HYPOCHLOROUS ACID", "inchikey": "QWPPOHNGKGFGJK-UHFFFAOYSA-N", "inchi": "InChI=1S/ClHO/c1-2/h2H", "smiles": "OCl" }, { "compound_id": 2320871, "pref_name": "VERALIPRIDE", "inchikey": "RYJXBGGBZJGVQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25N3O5S/c1-4-7-20-8-5-6-12(20)11-19-17(21)14-9-13(26(18,22)23)10-15(24-2)16(14)25-3/h4,9-10,12H,1,5-8,11H2,2-3H3,(H,19,21)(H2,18,22,23)", "smiles": "C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC" }, { "compound_id": 2320353, "pref_name": "FENTICONAZOLE NITRATE", "inchikey": "FJNRUWDGCVDXLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20Cl2N2OS.HNO3/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20;2-1(3)4/h1-14,17,24H,15-16H2;(H,2,3,4)", "smiles": "Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1.O=[N+]([O-])O" }, { "compound_id": 2128461, "pref_name": "TIBOLONE", "inchikey": "WZDGZWOAQTVYBX-XOINTXKNSA-N", "inchi": "InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3/t13-,17-,18+,19-,20+,21+/m1/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@H]3[C@H](CC[C@@]21C)C1=C(CC(=O)CC1)C[C@H]3C" }, { "compound_id": 2123044, "pref_name": "ARMODAFINIL", "inchikey": "YFGHCGITMMYXAQ-LJQANCHMSA-N", "inchi": "InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)/t19-/m1/s1", "smiles": "NC(=O)C[S@@+]([O-])C(c1ccccc1)c1ccccc1" }, { "compound_id": 2124531, "pref_name": "LUSUTROMBOPAG", "inchikey": "NOZIJMHMKORZBA-KJCUYJGMSA-N", "inchi": "InChI=1S/C29H32Cl2N2O5S/c1-5-6-7-8-12-38-18(3)20-10-9-11-21(26(20)37-4)25-16-39-29(32-25)33-27(34)19-14-23(30)22(24(31)15-19)13-17(2)28(35)36/h9-11,13-16,18H,5-8,12H2,1-4H3,(H,35,36)(H,32,33,34)/b17-13+/t18-/m0/s1", "smiles": "CCCCCCO[C@@H](C)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\\C)C(=O)O)c(Cl)c3)n2)c1OC" }, { "compound_id": 2128287, "pref_name": "STRONTIUM RANELATE", "inchikey": "XXUZFRDUEGQHOV-UHFFFAOYSA-J", "inchi": "InChI=1S/C12H10N2O8S.2Sr/c13-2-6-5(1-7(15)16)10(12(21)22)23-11(6)14(3-8(17)18)4-9(19)20;;/h1,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22);;/q;2*+2/p-4", "smiles": "N#Cc1c(N(CC(=O)[O-])CC(=O)[O-])sc(C(=O)[O-])c1CC(=O)[O-].[Sr+2].[Sr+2]" }, { "compound_id": 2318968, "pref_name": "KOSN-1724", "inchikey": "JAYGOFBXDFAXBW-CYEKYUJNSA-N", "inchi": "InChI=1S/C27H39NO6/c1-16-9-8-10-17(2)25(31)20(5)26(32)27(6,7)23(29)15-24(30)33-22(12-11-16)18(3)13-21-14-19(4)34-28-21/h8,10-11,13-14,17,20,22-23,25,29,31H,9,12,15H2,1-7H3/b10-8-,16-11-,18-13+/t17-,20+,22-,23-,25-/m0/s1", "smiles": "C/C1=C/C[C@@H](/C(C)=C/c2cc(C)on2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)/C=C\\C1" }, { "compound_id": 2124349, "pref_name": "IOPANOIC ACID", "inchikey": "OIRFJRBSRORBCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17)", "smiles": "CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O" }, { "compound_id": 2125153, "pref_name": "RIFAMYCIN", "inchikey": "HJYYPODYNSCCOU-ODRIEIDWSA-N", "inchi": "InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1", "smiles": "CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\\C=C\\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C" }, { "compound_id": 2125088, "pref_name": "PROTIRELIN", "inchikey": "XNSAINXGIQZQOO-SRVKXCTJSA-N", "inchi": "InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1", "smiles": "NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1" }, { "compound_id": 2137903, "pref_name": "1-[4-(C-CARBAMOYLHYDROXYMETHYL)PHENOXY]-3-ISOPROPYLAMINOPROPAN-2-OL", "inchikey": "GSZUNNBDULASMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22N2O4/c1-9(2)16-7-11(17)8-20-12-5-3-10(4-6-12)13(18)14(15)19/h3-6,9,11,13,16-18H,7-8H2,1-2H3,(H2,15,19)", "smiles": "CC(C)NCC(O)COc1ccc(C(O)C(N)=O)cc1" }, { "compound_id": 2324904, "pref_name": "SNDX-5613", "inchikey": "AXNUWYROYVRYIM-OQIJCFCCSA-N", "inchi": "InChI=1S/2C32H47FN6O4S.3C4H4O4/c2*1-5-39(23(3)4)31(40)27-17-25(33)9-12-28(27)43-29-18-34-22-35-30(29)38-20-32(21-38)13-15-37(16-14-32)19-24-7-10-26(11-8-24)36-44(41,42)6-2;3*5-3(6)1-2-4(7)8/h2*9,12,17-18,22-24,26,36H,5-8,10-11,13-16,19-21H2,1-4H3;3*1-2H,(H,5,6)(H,7,8)/b;;3*2-1+/t2*24-,26-;;;", "smiles": "CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@H]3CC[C@H](NS(=O)(=O)CC)CC3)CC2)C1)C(C)C.CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@H]3CC[C@H](NS(=O)(=O)CC)CC3)CC2)C1)C(C)C.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O" }, { "compound_id": 2126013, "pref_name": "BLONANSERIN", "inchikey": "XVGOZDAJGBALKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H30FN3/c1-2-26-13-15-27(16-14-26)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3", "smiles": "CCN1CCN(c2cc(-c3ccc(F)cc3)c3c(n2)CCCCCC3)CC1" }, { "compound_id": 2124523, "pref_name": "LOVASTATIN", "inchikey": "PCZOHLXUXFIOCF-BXMDZJJMSA-N", "inchi": "InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1", "smiles": "CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21" }, { "compound_id": 2123681, "pref_name": "DIAZOXIDE", "inchikey": "GDLBFKVLRPITMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11)", "smiles": "CC1=NS(=O)(=O)c2cc(Cl)ccc2N1" }, { "compound_id": 2125678, "pref_name": "ACECLOFENAC", "inchikey": "MNIPYSSQXLZQLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13Cl2NO4/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21/h1-7,19H,8-9H2,(H,20,21)", "smiles": "O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl" }, { "compound_id": 2124941, "pref_name": "PENTOLINIUM TARTRATE", "inchikey": "HSMKTIKKPMTUQH-WBPXWQEISA-L", "inchi": "InChI=1S/C15H32N2.2C4H6O6/c1-16(12-6-7-13-16)10-4-3-5-11-17(2)14-8-9-15-17;2*5-1(3(7)8)2(6)4(9)10/h3-15H2,1-2H3;2*1-2,5-6H,(H,7,8)(H,9,10)/q+2;;/p-2/t;2*1-,2-/m.11/s1", "smiles": "C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1.O=C([O-])[C@H](O)[C@@H](O)C(=O)O.O=C([O-])[C@H](O)[C@@H](O)C(=O)O" }, { "compound_id": 2128113, "pref_name": "SAFINGOL", "inchikey": "OTKJDMGTUTTYMP-ROUUACIJSA-N", "inchi": "InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18-/m0/s1", "smiles": "CCCCCCCCCCCCCCC[C@H](O)[C@@H](N)CO" }, { "compound_id": 2319079, "pref_name": "METHYL NICOTINATE", "inchikey": "YNBADRVTZLEFNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3", "smiles": "COC(=O)c1cccnc1" }, { "compound_id": 2125568, "pref_name": "URSODIOL", "inchikey": "RUDATBOHQWOJDD-UZVSRGJWSA-N", "inchi": "InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1", "smiles": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C" }, { "compound_id": 2124116, "pref_name": "GLYCEROL PHENYLBUTYRATE", "inchikey": "ZSDBFLMJVAGKOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H38O6/c34-31(22-10-19-27-13-4-1-5-14-27)37-25-30(39-33(36)24-12-21-29-17-8-3-9-18-29)26-38-32(35)23-11-20-28-15-6-2-7-16-28/h1-9,13-18,30H,10-12,19-26H2", "smiles": "O=C(CCCc1ccccc1)OCC(COC(=O)CCCc1ccccc1)OC(=O)CCCc1ccccc1" }, { "compound_id": 2319017, "pref_name": "MEVIDALEN", "inchikey": "XHCSBQBBGNQINS-DOTOQJQBSA-N", "inchi": "InChI=1S/C24H29Cl2NO3/c1-15-18-7-4-6-16(10-11-24(2,3)30)19(18)12-17(14-28)27(15)23(29)13-20-21(25)8-5-9-22(20)26/h4-9,15,17,28,30H,10-14H2,1-3H3/t15-,17+/m0/s1", "smiles": "C[C@H]1c2cccc(CCC(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl" }, { "compound_id": 2138376, "pref_name": "ETHER GLUCURONIDE CONJUGATE METABOLITE", "inchikey": "RBZXVQOCMCPTHC-KSPMYQCISA-N", "inchi": "InChI=1S/C19H16F2O9/c20-8-2-3-9(11(21)6-8)7-1-4-12(10(5-7)17(25)26)29-19-15(24)13(22)14(23)16(30-19)18(27)28/h1-6,13-16,19,22-24H,(H,25,26)(H,27,28)/t13-,14-,15+,16-,19+/m0/s1", "smiles": "O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O" }, { "compound_id": 2323831, "pref_name": "NORCANTHARIDIN", "inchikey": "JAABVEXCGCXWRR-KAZBKCHUSA-N", "inchi": "InChI=1S/C8H8O4/c9-7-5-3-1-2-4(11-3)6(5)8(10)12-7/h3-6H,1-2H2/t3-,4-,5-,6+/m1/s1", "smiles": "O=C1OC(=O)[C@@H]2[C@H]1[C@H]1CC[C@H]2O1" }, { "compound_id": 2324308, "pref_name": "ADL-5859", "inchikey": "OPIKUXLJQFYMSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N2O3/c1-3-26(4-2)23(28)18-10-8-17(9-11-18)19-16-24(12-14-25-15-13-24)29-21-7-5-6-20(27)22(19)21/h5-11,16,25,27H,3-4,12-15H2,1-2H3", "smiles": "CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cccc(O)c32)cc1" }, { "compound_id": 2127793, "pref_name": "PF-06305591", "inchikey": "APWZIFIAVVFPNT-PELKAZGASA-N", "inchi": "InChI=1S/C15H22N4O/c1-8(13(17)20)12(16)14-18-10-6-5-9(15(2,3)4)7-11(10)19-14/h5-8,12H,16H2,1-4H3,(H2,17,20)(H,18,19)/t8-,12+/m1/s1", "smiles": "C[C@@H](C(N)=O)[C@H](N)c1nc2ccc(C(C)(C)C)cc2[nH]1" }, { "compound_id": 2128167, "pref_name": "SELUMETINIB SULFATE", "inchikey": "GRKFGZYYYYISDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15BrClFN4O3.H2O4S/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19;1-5(2,3)4/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26);(H2,1,2,3,4)", "smiles": "Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21.O=S(=O)(O)O" }, { "compound_id": 2126177, "pref_name": "CEFADROXIL", "inchikey": "BOEGTKLJZSQCCD-UEKVPHQBSA-N", "inchi": "InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/t10-,11-,15-/m1/s1", "smiles": "CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1" }, { "compound_id": 2322063, "pref_name": "MEPAZINE", "inchikey": "CBHCDHNUZWWAPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2S/c1-20-12-6-7-15(13-20)14-21-16-8-2-4-10-18(16)22-19-11-5-3-9-17(19)21/h2-5,8-11,15H,6-7,12-14H2,1H3", "smiles": "CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1" }, { "compound_id": 2123948, "pref_name": "ETRETINATE", "inchikey": "HQMNCQVAMBCHCO-DJRRULDNSA-N", "inchi": "InChI=1S/C23H30O3/c1-8-26-23(24)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(25-7)20(6)19(21)5/h9-15H,8H2,1-7H3/b11-9+,13-12+,16-10+,17-14+", "smiles": "CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1C" }, { "compound_id": 2320483, "pref_name": "BERZOSERTIB", "inchikey": "JZCWLJDSIRUGIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25N5O3S/c1-15(2)33(30,31)19-10-8-18(9-11-19)21-14-27-24(25)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)13-26-3/h4-12,14-15,26H,13H2,1-3H3,(H2,25,27)", "smiles": "CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)on2)cc1" }, { "compound_id": 2138234, "pref_name": "3-DECHLOROETHYLIFOSFAMIDE", "inchikey": "DZKGMGPLDJOVCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12ClN2O2P/c6-2-4-8-11(9)7-3-1-5-10-11/h1-5H2,(H2,7,8,9)", "smiles": "O=P1(NCCCl)NCCCO1" }, { "compound_id": 2321286, "pref_name": "CP-195543", "inchikey": "NZQDWKCNBOELAI-KSFYIVLOSA-N", "inchi": "InChI=1S/C24H19F3O4/c25-24(26,27)17-7-9-18(23(29)30)20(12-17)15-6-8-19-21(11-15)31-13-16(22(19)28)10-14-4-2-1-3-5-14/h1-9,11-12,16,22,28H,10,13H2,(H,29,30)/t16-,22+/m0/s1", "smiles": "O=C(O)c1ccc(C(F)(F)F)cc1-c1ccc2c(c1)OC[C@H](Cc1ccccc1)[C@H]2O" }, { "compound_id": 2132356, "pref_name": "(+)-EPICATECHIN", "inchikey": "PFTAWBLQPZVEMU-ZFWWWQNUSA-N", "inchi": "InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m0/s1", "smiles": "Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)C2" }, { "compound_id": 2123635, "pref_name": "DESVENLAFAXINE FUMARATE", "inchikey": "YETWCSLOYUZBLK-JITBQSAISA-N", "inchi": "InChI=1S/C16H25NO2.C4H4O4.H2O/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16;5-3(6)1-2-4(7)8;/h6-9,15,18-19H,3-5,10-12H2,1-2H3;1-2H,(H,5,6)(H,7,8);1H2/b;2-1+;", "smiles": "CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1.O.O=C(O)/C=C/C(=O)O" }, { "compound_id": 2124653, "pref_name": "METHYSERGIDE MALEATE", "inchikey": "LWYXFDXUMVEZKS-TZTNOGQLSA-N", "inchi": "InChI=1S/C21H27N3O2.C4H4O4/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14;5-3(6)1-2-4(7)8/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26);1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,15?,19-;/m1./s1", "smiles": "CCC(CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1.O=C(O)/C=C\\C(=O)O" }, { "compound_id": 2323950, "pref_name": "AMIODARONE HYDROCHLORIDE", "inchikey": "ITPDYQOUSLNIHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H29I2NO3.ClH/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3;/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3;1H", "smiles": "CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.Cl" }, { "compound_id": 2321925, "pref_name": "REPOTRECTINIB", "inchikey": "FIKPXCOQUIZNHB-WDEREUQCSA-N", "inchi": "InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11+/m0/s1", "smiles": "C[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1" }, { "compound_id": 2124712, "pref_name": "MYCOPHENOLATE MOFETIL", "inchikey": "RTGDFNSFWBGLEC-SYZQJQIISA-N", "inchi": "InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+", "smiles": "COc1c(C)c2c(c(O)c1C/C=C(\\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2" }, { "compound_id": 2124019, "pref_name": "FLUOROMETHOLONE", "inchikey": "FAOZLTXFLGPHNG-KNAQIMQKSA-N", "inchi": "InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3/t12-,15-,17-,18-,19-,20-,21-,22-/m0/s1", "smiles": "CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C" }, { "compound_id": 2125069, "pref_name": "PROCYCLIDINE HYDROCHLORIDE", "inchikey": "ZFSPFXJSEHCTTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H29NO.ClH/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20;/h1,3-4,9-10,18,21H,2,5-8,11-16H2;1H", "smiles": "Cl.OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1" }, { "compound_id": 2123350, "pref_name": "CEFEPIME HYDROCHLORIDE", "inchikey": "LRAJHPGSGBRUJN-OMIVUECESA-N", "inchi": "InChI=1S/C19H24N6O5S2.2ClH.H2O/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11;;;/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29);2*1H;1H2/b23-12-;;;/t13-,17-;;;/m1.../s1", "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1.Cl.O.[Cl-]" }, { "compound_id": 2323630, "pref_name": "MOMELOTINIB", "inchikey": "ZVHNDZWQTBEVRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)", "smiles": "N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1" }, { "compound_id": 2124100, "pref_name": "GENTIAN VIOLET", "inchikey": "ZXJXZNDDNMQXFV-UHFFFAOYSA-M", "inchi": "InChI=1S/C25H30N3.ClH/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;/h7-18H,1-6H3;1H/q+1;/p-1", "smiles": "CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.[Cl-]" }, { "compound_id": 2320457, "pref_name": "PIPENZOLATE", "inchikey": "WPUKUEMZZRVAKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28NO3/c1-3-23(2)16-10-15-20(17-23)26-21(24)22(25,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,20,25H,3,10,15-17H2,1-2H3/q+1", "smiles": "CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1" }, { "compound_id": 2124142, "pref_name": "GUANFACINE HYDROCHLORIDE", "inchikey": "DGFYECXYGUIODH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9Cl2N3O.ClH/c10-6-2-1-3-7(11)5(6)4-8(15)14-9(12)13;/h1-3H,4H2,(H4,12,13,14,15);1H", "smiles": "Cl.N=C(N)NC(=O)Cc1c(Cl)cccc1Cl" }, { "compound_id": 2320499, "pref_name": "TRAMIPROSATE", "inchikey": "SNKZJIOFVMKAOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7)", "smiles": "NCCCS(=O)(=O)O" }, { "compound_id": 2125597, "pref_name": "VIDARABINE", "inchikey": "OIRDTQYFTABQOQ-UHTZMRCNSA-N", "inchi": "InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7+,10-/m1/s1", "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O" }, { "compound_id": 2323926, "pref_name": "DERAZANTINIB", "inchikey": "KPJDVVCDVBFRMU-AREMUKBSSA-N", "inchi": "InChI=1S/C29H29FN4O/c1-35-16-15-31-14-13-20-7-6-8-22(17-20)33-29-32-19-21-18-26(24-10-4-5-12-27(24)30)23-9-2-3-11-25(23)28(21)34-29/h2-12,17,19,26,31H,13-16,18H2,1H3,(H,32,33,34)/t26-/m1/s1", "smiles": "COCCNCCc1cccc(Nc2ncc3c(n2)-c2ccccc2[C@H](c2ccccc2F)C3)c1" }, { "compound_id": 2124467, "pref_name": "LEVOCETIRIZINE DIHYDROCHLORIDE", "inchikey": "PGLIUCLTXOYQMV-GHVWMZMZSA-N", "inchi": "InChI=1S/C21H25ClN2O3.2ClH/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26;;/h1-9,21H,10-16H2,(H,25,26);2*1H/t21-;;/m1../s1", "smiles": "Cl.Cl.O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1" }, { "compound_id": 2124962, "pref_name": "PHENINDIONE", "inchikey": "NFBAXHOPROOJAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13H", "smiles": "O=C1c2ccccc2C(=O)C1c1ccccc1" }, { "compound_id": 2324172, "pref_name": "GSK-3117391", "inchikey": "AFDPFLDWOXXHQM-NRFANRHFSA-N", "inchi": "InChI=1S/C22H33N3O4/c26-20(25-28)13-12-18-11-10-16(14-23-18)15-24-21(17-6-2-1-3-7-17)22(27)29-19-8-4-5-9-19/h10-11,14,17,19,21,24,28H,1-9,12-13,15H2,(H,25,26)/t21-/m0/s1", "smiles": "O=C(CCc1ccc(CN[C@H](C(=O)OC2CCCC2)C2CCCCC2)cn1)NO" }, { "compound_id": 2128665, "pref_name": "VILANTEROL", "inchikey": "DAFYYTQWSAWIGS-DEOSSOPVSA-N", "inchi": "InChI=1S/C24H33Cl2NO5/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28/h5-9,14,24,27-30H,1-4,10-13,15-17H2/t24-/m0/s1", "smiles": "OCc1cc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O" }, { "compound_id": 2324160, "pref_name": "OXYCODONE", "inchikey": "BRUQQQPBMZOVGD-XFKAJCMBSA-N", "inchi": "InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1", "smiles": "COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314" }, { "compound_id": 2321482, "pref_name": "ACETOSIDE", "inchikey": "FBSKJMQYURKNSU-ZLSOWSIRSA-N", "inchi": "InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1", "smiles": "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O" }, { "compound_id": 2128031, "pref_name": "RESINIFERATOXIN", "inchikey": "DSDNAKHZNJAGHN-MXTYGGKSSA-N", "inchi": "InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36-,37-/m1/s1", "smiles": "C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@H]14)O2" }, { "compound_id": 2126074, "pref_name": "BRILACIDIN", "inchikey": "QPDYBCZNGUJZDK-DNQXCXABSA-N", "inchi": "InChI=1S/C40H50F6N14O6/c41-39(42,43)21-13-25(57-31(61)5-1-3-9-53-37(47)48)33(65-23-7-11-51-18-23)27(15-21)59-35(63)29-17-30(56-20-55-29)36(64)60-28-16-22(40(44,45)46)14-26(34(28)66-24-8-12-52-19-24)58-32(62)6-2-4-10-54-38(49)50/h13-17,20,23-24,51-52H,1-12,18-19H2,(H,57,61)(H,58,62)(H,59,63)(H,60,64)(H4,47,48,53)(H4,49,50,54)/t23-,24-/m1/s1", "smiles": "N=C(N)NCCCCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCNC(=N)N)c3O[C@@H]3CCNC3)ncn2)c1O[C@@H]1CCNC1" }, { "compound_id": 2125295, "pref_name": "SPINOSAD", "inchikey": "JFLRKDZMHNBDQS-UCQUSYKYSA-N", "inchi": "InChI=1S/C42H67NO10.C41H65NO10/c1-11-26-13-12-14-35(53-37-16-15-34(43(6)7)24(4)49-37)23(3)38(45)33-20-31-29(32(33)21-36(44)51-26)17-22(2)28-18-27(19-30(28)31)52-42-41(48-10)40(47-9)39(46-8)25(5)50-42;1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h17,20,23-32,34-35,37,39-42H,11-16,18-19,21H2,1-10H3;14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3/t23-,24-,25+,26+,27-,28+,29-,30-,31-,32+,34+,35+,37+,39+,40-,41-,42+;22-,23-,24+,25-,26+,27-,28-,29-,30-,31?,33+,34+,36+,38+,39-,40-,41+/m11/s1", "smiles": "CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)C2CC(=O)O1.CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@H]4C(C)=C[C@H]3[C@@H]2CC(=O)O1" }, { "compound_id": 2123595, "pref_name": "DAROLUTAMIDE", "inchikey": "BLIJXOOIHRSQRB-PXYINDEMSA-N", "inchi": "InChI=1S/C19H19ClN6O2/c1-11(22-19(28)18-8-17(12(2)27)23-24-18)10-26-6-5-16(25-26)13-3-4-14(9-21)15(20)7-13/h3-8,11-12,27H,10H2,1-2H3,(H,22,28)(H,23,24)/t11-,12?/m0/s1", "smiles": "CC(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n[nH]1" }, { "compound_id": 2124852, "pref_name": "OXAPROZIN POTASSIUM", "inchikey": "QTAQWNSMRSLSCG-UHFFFAOYSA-M", "inchi": "InChI=1S/C18H15NO3.K/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14;/h1-10H,11-12H2,(H,20,21);/q;+1/p-1", "smiles": "O=C([O-])CCc1nc(-c2ccccc2)c(-c2ccccc2)o1.[K+]" }, { "compound_id": 2320926, "pref_name": "POTASSIUM BICARBONATE", "inchikey": "TYJJADVDDVDEDZ-UHFFFAOYSA-M", "inchi": "InChI=1S/CH2O3.K/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1", "smiles": "O=C([O-])O.[K+]" }, { "compound_id": 2125121, "pref_name": "RAMELTEON", "inchikey": "YLXDSYKOBKBWJQ-LBPRGKRZSA-N", "inchi": "InChI=1S/C16H21NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5-6,12H,2-4,7-10H2,1H3,(H,17,18)/t12-/m0/s1", "smiles": "CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3" }, { "compound_id": 2318560, "pref_name": "ADEMETIONINE", "inchikey": "MEFKEPWMEQBLKI-AIRLBKTGSA-N", "inchi": "InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1", "smiles": "C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O" }, { "compound_id": 2127976, "pref_name": "QUINIDINE", "inchikey": "LOUPRKONTZGTKE-NBGVHYBESA-N", "inchi": "InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14?,19+,20-/m0/s1", "smiles": "C=C[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12" }, { "compound_id": 2321022, "pref_name": "AVIPTADIL", "inchikey": "OIDGWOIMPADMGM-GXSWRUKYSA-N", "inchi": "InChI=1S/C145H232N40O43S/c1-19-74(13)114(141(224)175-94(55-71(7)8)130(213)178-102(144(227)228)62-109(153)195)183-138(221)104(67-187)180-133(216)99(61-108(152)194)172-129(212)93(54-70(5)6)169-131(214)95(57-80-37-41-83(189)42-38-80)170-124(207)87(34-25-28-49-147)163-123(206)88(35-26-29-50-148)166-139(222)112(72(9)10)181-118(201)76(15)159-121(204)91(47-52-229-18)165-126(209)90(45-46-106(150)192)164-122(205)86(33-24-27-48-146)162-117(200)75(14)160-127(210)92(53-69(3)4)168-125(208)89(36-30-51-157-145(154)155)167-143(226)116(105(191)20-2)185-136(219)96(58-81-39-43-84(190)44-40-81)171-132(215)98(60-107(151)193)173-134(217)101(64-111(198)199)177-142(225)115(78(17)188)184-135(218)97(56-79-31-22-21-23-32-79)176-140(223)113(73(11)12)182-119(202)77(16)161-128(211)100(63-110(196)197)174-137(220)103(66-186)179-120(203)85(149)59-82-65-156-68-158-82/h21-23,31-32,37-44,65,68-78,85-105,112-116,186-191H,19-20,24-30,33-36,45-64,66-67,146-149H2,1-18H3,(H2,150,192)(H2,151,193)(H2,152,194)(H2,153,195)(H,156,158)(H,159,204)(H,160,210)(H,161,211)(H,162,200)(H,163,206)(H,164,205)(H,165,209)(H,166,222)(H,167,226)(H,168,208)(H,169,214)(H,170,207)(H,171,215)(H,172,212)(H,173,217)(H,174,220)(H,175,224)(H,176,223)(H,177,225)(H,178,213)(H,179,203)(H,180,216)(H,181,201)(H,182,202)(H,183,221)(H,184,218)(H,185,219)(H,196,197)(H,198,199)(H,227,228)(H4,154,155,157)/t74-,75-,76-,77-,78+,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105+,112-,113-,114-,115-,116-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C)[C@@H](C)O)[C@H](O)CC)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)O" }, { "compound_id": 2125488, "pref_name": "TOLTERODINE TARTRATE", "inchikey": "TWHNMSJGYKMTRB-VEIFNGETSA-N", "inchi": "InChI=1S/C22H31NO.C4H6O6/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24;5-1(3(7)8)2(6)4(9)10/h6-12,15-17,20,24H,13-14H2,1-5H3;1-2,5-6H,(H,7,8)(H,9,10)/t20-;/m1./s1", "smiles": "Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1.O=C(O)C(O)C(O)C(=O)O" }, { "compound_id": 2321176, "pref_name": "OCHROMYCINONE", "inchikey": "ZAWXOCUFQSQDJS-VIFPVBQESA-N", "inchi": "InChI=1S/C19H14O4/c1-9-7-10-5-6-12-17(15(10)14(21)8-9)19(23)11-3-2-4-13(20)16(11)18(12)22/h2-6,9,20H,7-8H2,1H3/t9-/m0/s1", "smiles": "C[C@@H]1CC(=O)c2c(ccc3c2C(=O)c2cccc(O)c2C3=O)C1" }, { "compound_id": 2137843, "pref_name": "4-FLUORO-5-(6-HYDROXY-5-METHYLPYRROLO[1,2-F][1,2,4]TRIAZIN-4-YLOXY)-1H-INDOLE-2-CARBOXYLIC ACID", "inchikey": "JSVNPIBNQXYPLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11FN4O4/c1-7-11(22)5-21-14(7)15(18-6-19-21)25-12-3-2-9-8(13(12)17)4-10(20-9)16(23)24/h2-6,20,22H,1H3,(H,23,24)", "smiles": "Cc1c(O)cn2ncnc(Oc3ccc4[nH]c(C(=O)O)cc4c3F)c12" }, { "compound_id": 2127115, "pref_name": "LACIDIPINE", "inchikey": "GKQPCPXONLDCMU-CCEZHUSRSA-N", "inchi": "InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3/b15-14+", "smiles": "CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C" }, { "compound_id": 2127228, "pref_name": "LOBEGLITAZONE", "inchikey": "CHHXEZSCHQVSRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24N4O5S/c1-28(21-14-22(26-15-25-21)33-19-9-7-17(31-2)8-10-19)11-12-32-18-5-3-16(4-6-18)13-20-23(29)27-24(30)34-20/h3-10,14-15,20H,11-13H2,1-2H3,(H,27,29,30)", "smiles": "COc1ccc(Oc2cc(N(C)CCOc3ccc(CC4SC(=O)NC4=O)cc3)ncn2)cc1" }, { "compound_id": 2138015, "pref_name": "CANRENOIC ACID", "inchikey": "PBKZPPIHUVSDNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25)", "smiles": "CC12CCC(=O)C=C1C=CC1C2CCC2(C)C1CCC2(O)CCC(=O)O" }, { "compound_id": 2128731, "pref_name": "ZINC GLUCONATE", "inchikey": "WHMDKBIGKVEYHS-IYEMJOQQSA-L", "inchi": "InChI=1S/2C6H12O7.Zn/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1", "smiles": "O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Zn+2]" }, { "compound_id": 2123731, "pref_name": "DOBUTAMINE HYDROCHLORIDE", "inchikey": "BQKADKWNRWCIJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23NO3.ClH/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15;/h4-9,12-13,19-22H,2-3,10-11H2,1H3;1H", "smiles": "CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1.Cl" }, { "compound_id": 2321717, "pref_name": "DEMECARIUM", "inchikey": "RWZVPVOZTJJMNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H52N4O4/c1-33(31(37)39-29-21-17-19-27(25-29)35(3,4)5)23-15-13-11-9-10-12-14-16-24-34(2)32(38)40-30-22-18-20-28(26-30)36(6,7)8/h17-22,25-26H,9-16,23-24H2,1-8H3/q+2", "smiles": "CN(CCCCCCCCCCN(C)C(=O)Oc1cccc([N+](C)(C)C)c1)C(=O)Oc1cccc([N+](C)(C)C)c1" }, { "compound_id": 2127628, "pref_name": "OPIPRAMOL", "inchikey": "YNZFUWZUGRBMHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H29N3O/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26/h1-4,6-11,27H,5,12-19H2", "smiles": "OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1" }, { "compound_id": 2323980, "pref_name": "NNZ-2591", "inchikey": "WVKCGUOWPZAROG-JTQLQIEISA-N", "inchi": "InChI=1S/C10H14N2O2/c1-2-4-10-5-3-6-12(10)8(13)7-11-9(10)14/h2H,1,3-7H2,(H,11,14)/t10-/m0/s1", "smiles": "C=CC[C@@]12CCCN1C(=O)CNC2=O" }, { "compound_id": 2125926, "pref_name": "BAZEDOXIFENE", "inchikey": "UCJGJABZCDBEDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H34N2O3/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31/h6-15,20,33-34H,2-5,16-19,21H2,1H3", "smiles": "Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12" }, { "compound_id": 2319160, "pref_name": "DENAGLIPTIN", "inchikey": "URRAHSMDPCMOTH-LNLFQRSKSA-N", "inchi": "InChI=1S/C20H18F3N3O/c21-14-5-1-12(2-6-14)18(13-3-7-15(22)8-4-13)19(25)20(27)26-11-16(23)9-17(26)10-24/h1-8,16-19H,9,11,25H2/t16-,17-,19-/m0/s1", "smiles": "N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)C(c1ccc(F)cc1)c1ccc(F)cc1" }, { "compound_id": 2127930, "pref_name": "PROPATYL NITRATE", "inchikey": "YZZCJYJBCUJISI-UHFFFAOYSA-N", "inchi": 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"Cc1cc(O)cc(C)c1Cl" }, { "compound_id": 2138166, "pref_name": "DIPHENYLDANTOIC ACID", "inchikey": "UESCARMREGSPTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N2O3/c16-14(20)17-15(13(18)19,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,18,19)(H3,16,17,20)", "smiles": "NC(=O)NC(C(=O)O)(c1ccccc1)c1ccccc1" }, { "compound_id": 2126844, "pref_name": "GILTERITINIB", "inchikey": "GYQYAJJFPNQOOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H44N8O3/c1-4-23-28(31-20-9-17-40-18-10-20)34-29(26(33-23)27(30)38)32-21-5-6-24(25(19-21)39-3)37-11-7-22(8-12-37)36-15-13-35(2)14-16-36/h5-6,19-20,22H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34)", "smiles": "CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1" }, { "compound_id": 2125417, "pref_name": "TENOFOVIR DISOPROXIL FUMARATE", "inchikey": "VCMJCVGFSROFHV-WZGZYPNHSA-N", "inchi": 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"smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C" }, { "compound_id": 2127253, "pref_name": "LUCERASTAT", "inchikey": "UQRORFVVSGFNRO-XFWSIPNHSA-N", "inchi": "InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9+,10-/m1/s1", "smiles": "CCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO" }, { "compound_id": 2128607, "pref_name": "UT-231B", "inchikey": "DZRQMHSNVNTFAQ-IVGJVWKCSA-N", "inchi": "InChI=1S/C14H29NO4.C4H6O6/c1-3-19-9-7-5-4-6-8-15-10-12(16)14(18)13(17)11(15)2;5-1(3(7)8)2(6)4(9)10/h11-14,16-18H,3-10H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t11-,12+,13+,14-;1-,2-/m11/s1", "smiles": 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"InChI=1S/C23H33N5O2/c1-2-14-27-15-17-28(18-16-27)20-8-6-19(7-9-20)21(29)26-23(10-4-3-5-11-23)22(30)25-13-12-24/h6-9H,2-5,10-11,13-18H2,1H3,(H,25,30)(H,26,29)", "smiles": "CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1" }, { "compound_id": 2128351, "pref_name": "TALOTREXIN AMMONIUM", "inchikey": "CURXCENNYPPKOS-FYZYNONXSA-N", "inchi": "InChI=1S/C27H27N9O6.H3N/c28-21-20-22(36-27(29)35-21)32-13-16(33-20)12-31-15-9-7-14(8-10-15)23(37)34-19(26(41)42)6-3-11-30-24(38)17-4-1-2-5-18(17)25(39)40;/h1-2,4-5,7-10,13,19,31H,3,6,11-12H2,(H,30,38)(H,34,37)(H,39,40)(H,41,42)(H4,28,29,32,35,36);1H3/t19-;/m0./s1", "smiles": "N.Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)cnc2n1" }, { "compound_id": 2126732, "pref_name": "FLECAINIDE", "inchikey": "DJBNUMBKLMJRSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)", "smiles": "O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F" }, { "compound_id": 2123368, "pref_name": "CEFTIZOXIME SODIUM", "inchikey": "ADLFUPFRVXCDMO-LIGXYSTNSA-M", "inchi": "InChI=1S/C13H13N5O5S2.Na/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18;/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22);/q;+1/p-1/b17-7-;/t8-,11-;/m1./s1", "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=CCS[C@H]12)c1csc(N)n1.[Na+]" }, { "compound_id": 2321314, "pref_name": "MELPHALAN FLUFENAMIDE", "inchikey": "YQZNKYXGZSVEHI-VXKWHMMOSA-N", "inchi": "InChI=1S/C24H30Cl2FN3O3/c1-2-33-24(32)22(16-18-3-7-19(27)8-4-18)29-23(31)21(28)15-17-5-9-20(10-6-17)30(13-11-25)14-12-26/h3-10,21-22H,2,11-16,28H2,1H3,(H,29,31)/t21-,22-/m0/s1", "smiles": "CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1" }, { "compound_id": 2126474, "pref_name": "DIHYDROERGOTAMINE", "inchikey": "LUZRJRNZXALNLM-JGRZULCMSA-N", "inchi": "InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1", "smiles": "CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21" }, { "compound_id": 2125222, "pref_name": "SELENIUM SULFIDE", "inchikey": "JNMWHTHYDQTDQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/S2Se/c1-3-2", "smiles": "S=[Se]=S" }, { "compound_id": 2319925, "pref_name": "ETHANE", "inchikey": "OTMSDBZUPAUEDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6/c1-2/h1-2H3", "smiles": "CC" }, { "compound_id": 2319617, "pref_name": "TD-139", "inchikey": "YGIDGBAHDZEYMT-MQFIMZJJSA-N", "inchi": "InChI=1S/C28H30F2N6O8S/c29-15-5-1-3-13(7-15)17-9-35(33-31-17)21-23(39)19(11-37)43-27(25(21)41)45-28-26(42)22(24(40)20(12-38)44-28)36-10-18(32-34-36)14-4-2-6-16(30)8-14/h1-10,19-28,37-42H,11-12H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1", "smiles": "OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O" }, { "compound_id": 2124526, "pref_name": "LOXAPINE SUCCINATE", "inchikey": "YQZBAXDVDZTKEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClN3O.C4H6O4/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18;5-3(6)1-2-4(7)8/h2-7,12H,8-11H2,1H3;1-2H2,(H,5,6)(H,7,8)", "smiles": "CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1.O=C(O)CCC(=O)O" }, { "compound_id": 2324268, "pref_name": "TETRACHLORODECAOXIDE", "inchikey": "IVFGWWGNVIZDAS-UHFFFAOYSA-N", "inchi": "InChI=1S/4ClHO2.O2/c4*2-1-3;1-2/h4*(H,2,3);", "smiles": "O=O.[O-][Cl+]O.[O-][Cl+]O.[O-][Cl+]O.[O-][Cl+]O" }, { "compound_id": 2323768, "pref_name": "RISUTEGANIB", "inchikey": "MYZAXBZLEILEBR-RVFOSREFSA-N", "inchi": "InChI=1S/C22H39N9O11S/c1-11(32)17(20(37)31-7-3-5-14(31)21(38)39)30-19(36)13(10-43(40,41)42)29-16(34)9-27-18(35)12(28-15(33)8-23)4-2-6-26-22(24)25/h11-14,17,32H,2-10,23H2,1H3,(H,27,35)(H,28,33)(H,29,34)(H,30,36)(H,38,39)(H4,24,25,26)(H,40,41,42)/t11-,12+,13+,14+,17+/m1/s1", "smiles": "C[C@@H](O)[C@H](NC(=O)[C@H](CS(=O)(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)O" }, { "compound_id": 2319410, "pref_name": "CO-TRIMOXAZOLE", "inchikey": "WZRJTRPJURQBRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N4O3.C10H11N3O3S/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15;1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h5-7H,4H2,1-3H3,(H4,15,16,17,18);2-6H,11H2,1H3,(H,12,13)", "smiles": "COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1" }, { "compound_id": 2321850, "pref_name": "CENSAVUDINE", "inchikey": "OSYWBJSVKUFFSU-SKDRFNHKSA-N", "inchi": "InChI=1S/C12H12N2O4/c1-3-12(7-15)5-4-9(18-12)14-6-8(2)10(16)13-11(14)17/h1,4-6,9,15H,7H2,2H3,(H,13,16,17)/t9-,12+/m1/s1", "smiles": "C#C[C@@]1(CO)C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1" }, { "compound_id": 2138152, "pref_name": "2-CARBOXYMETHYL-2-METHYLSUCCINIMIDE", "inchikey": "VQYNQRGUEVLDON-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO4/c1-7(3-5(10)11)2-4(9)8-6(7)12/h2-3H2,1H3,(H,10,11)(H,8,9,12)", "smiles": "CC1(CC(=O)O)CC(=O)NC1=O" }, { "compound_id": 2124003, "pref_name": "FLOXURIDINE", "inchikey": "ODKNJVUHOIMIIZ-RRKCRQDMSA-N", "inchi": "InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1", "smiles": "O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F" }, { "compound_id": 2321943, "pref_name": "RG-547", "inchikey": "JRNJNYBQQYBCLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24)", "smiles": "COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N" }, { "compound_id": 2324437, "pref_name": "PRAZOSIN HYDROCHLORIDE", "inchikey": "WFXFYZULCQKPIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N5O4.ClH/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14;/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22);1H", "smiles": "COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC.Cl" }, { "compound_id": 2318771, "pref_name": "GSK-356278", "inchikey": "AWDJJMXJUOHGLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25N7O2S/c1-4-28-20-15(11-23-28)19(25-14-5-7-29-8-6-14)16(10-22-20)21-27-26-18(30-21)9-17-12(2)24-13(3)31-17/h10-11,14H,4-9H2,1-3H3,(H,22,25)", "smiles": "CCn1ncc2c(NC3CCOCC3)c(-c3nnc(Cc4sc(C)nc4C)o3)cnc21" }, { "compound_id": 2127109, "pref_name": "KW-2478", "inchikey": "CKMGYWHSTADSIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H42N2O9.ClH/c1-5-22-23(19-28(35)32(11-13-37-2)12-14-38-3)29(25(34)20-24(22)33)30(36)21-6-7-26(27(18-21)39-4)41-17-10-31-8-15-40-16-9-31;/h6-7,18,20,33-34H,5,8-17,19H2,1-4H3;1H", "smiles": "CCc1c(O)cc(O)c(C(=O)c2ccc(OCCN3CCOCC3)c(OC)c2)c1CC(=O)N(CCOC)CCOC.Cl" }, { "compound_id": 2322347, "pref_name": "FURSULTIAMINE", "inchikey": "JTLXCMOFVBXEKD-FOWTUZBSSA-N", "inchi": "InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)/b16-12+", "smiles": "C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N" }, { "compound_id": 2128548, "pref_name": "TRIMEBUTINE", "inchikey": "LORDFXWUHHSAQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3", "smiles": "CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C" }, { "compound_id": 2128427, "pref_name": "TERAZOSIN", "inchikey": "VCKUSRYTPJJLNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)", "smiles": "COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC" }, { "compound_id": 2127516, "pref_name": "NEPADUTANT", "inchikey": "NGCNKEZHGRXHNL-WVWQGFTISA-N", "inchi": "InChI=1S/C45H58N10O13/c1-21(2)13-27-39(62)53-31(17-35(59)55-45-36(48-22(3)57)38(61)37(60)33(20-56)68-45)43(66)52-30-16-34(58)47-19-32(44(67)49-27)54-40(63)28(14-23-9-5-4-6-10-23)50-41(64)29(51-42(30)65)15-24-18-46-26-12-8-7-11-25(24)26/h4-12,18,21,27-33,36-38,45-46,56,60-61H,13-17,19-20H2,1-3H3,(H,47,58)(H,48,57)(H,49,67)(H,50,64)(H,51,65)(H,52,66)(H,53,62)(H,54,63)(H,55,59)/t27-,28-,29-,30-,31-,32-,33+,36+,37+,38+,45+/m0/s1", "smiles": "CC(=O)N[C@H]1[C@H](NC(=O)C[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CNC(=O)C[C@H](NC2=O)C(=O)N[C@@H](Cc2c[nH]c4ccccc24)C(=O)N[C@@H](Cc2ccccc2)C(=O)N3)O[C@H](CO)[C@@H](O)[C@@H]1O" }, { "compound_id": 2122925, "pref_name": "ALLOPURINOL SODIUM", "inchikey": "PTJRZVJXXNYNLN-UHFFFAOYSA-M", "inchi": "InChI=1S/C5H4N4O.Na/c10-5-3-1-8-9-4(3)6-2-7-5;/h1-2H,(H2,6,7,8,9,10);/q;+1/p-1", "smiles": "O=c1[n-]cnc2[nH]ncc12.[Na+]" }, { "compound_id": 2124673, "pref_name": "MIDAZOLAM", "inchikey": "DDLIGBOFAVUZHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3", "smiles": "Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2" }, { "compound_id": 2124599, "pref_name": "MESORIDAZINE BESYLATE", "inchikey": "CRJHBCPQHRVYBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N2OS2.C6H6O3S/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23;7-10(8,9)6-4-2-1-3-5-6/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3;1-5H,(H,7,8,9)", "smiles": "CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21.O=S(=O)(O)c1ccccc1" }, { "compound_id": 2323844, "pref_name": "PYRROLE", "inchikey": "KAESVJOAVNADME-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H", "smiles": "c1cc[nH]c1" }, { "compound_id": 2126869, "pref_name": "GLYCERYL TRIOLEATE", "inchikey": "PHYFQTYBJUILEZ-IUPFWZBJSA-N", "inchi": "InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-", "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC" }, { "compound_id": 2123912, "pref_name": "ETHACRYNATE SODIUM", "inchikey": "CWCSCNSKBSCYCS-UHFFFAOYSA-M", "inchi": "InChI=1S/C13H12Cl2O4.Na/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17;/h4-5H,2-3,6H2,1H3,(H,16,17);/q;+1/p-1", "smiles": "C=C(CC)C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl.[Na+]" }, { "compound_id": 2137651, "pref_name": "25-DESACETYL-RIFAMPIN", "inchikey": "KUJZTIJOBQNKDR-OACVHIRKSA-N", "inchi": "InChI=1S/C41H56N4O11/c1-20-11-10-12-21(2)40(53)43-31-26(19-42-45-16-14-44(8)15-17-45)36(50)28-29(37(31)51)35(49)25(6)38-30(28)39(52)41(7,56-38)55-18-13-27(54-9)22(3)33(47)24(5)34(48)23(4)32(20)46/h10-13,18-20,22-24,27,32-34,46-51H,14-17H2,1-9H3,(H,43,53)/b11-10+,18-13+,21-12-,42-19+/t20-,22+,23+,24-,27-,32-,33+,34+,41-/m0/s1", "smiles": "CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\\C=C\\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C" }, { "compound_id": 2133199, "pref_name": "PIOGLITAZONE", "inchikey": "HYAFETHFCAUJAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)", "smiles": "CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1" }, { "compound_id": 2132847, "pref_name": "SACUBITRIL", "inchikey": "PYNXFZCZUAOOQC-UTKZUKDTSA-N", "inchi": "InChI=1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28)/t17-,21+/m1/s1", "smiles": "CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O" }, { "compound_id": 2323743, "pref_name": "ALFADEX", "inchikey": "HFHDHCJBZVLPGP-RWMJIURBSA-N", "inchi": "InChI=1S/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-/m1/s1", "smiles": "OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O" }, { "compound_id": 2324246, "pref_name": "PIDOLIC ACID", "inchikey": "ODHCTXKNWHHXJC-VKHMYHEASA-N", "inchi": "InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1", "smiles": "O=C1CC[C@@H](C(=O)O)N1" }, { "compound_id": 2320290, "pref_name": "AR9281", "inchikey": "HUDQLWBKJOMXSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H29N3O2/c1-12(22)21-4-2-16(3-5-21)19-17(23)20-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-16H,2-11H2,1H3,(H2,19,20,23)", "smiles": "CC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1" }, { "compound_id": 2324636, "pref_name": "OMEGA-3-PENTAENOIC ACIDS", "inchikey": "MSHVEAAKYBMOTM-VVUKEZRKSA-N", "inchi": "InChI=1S/C22H34O2.C21H32O2.C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24);3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-20H2,1H3,(H,22,23);3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b3*4-3+,7-6+,10-9+,13-12+,16-15+", "smiles": "CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O.CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)O.CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)O" }, { "compound_id": 2138043, "pref_name": "OLANZAPINE_2-HYDROXYMETHYL METABOLITE", "inchikey": "FPDIERBPQFAFSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N4OS/c1-20-6-8-21(9-7-20)16-13-10-12(11-22)23-17(13)19-15-5-3-2-4-14(15)18-16/h2-5,10,19,22H,6-9,11H2,1H3", "smiles": "CN1CCN(C2=Nc3ccccc3Nc3sc(CO)cc32)CC1" }, { "compound_id": 2319534, "pref_name": "CALCIUM OXYBATE", "inchikey": "AZRRVLSHRWGNRS-UHFFFAOYSA-L", "inchi": "InChI=1S/2C4H8O3.Ca/c2*5-3-1-2-4(6)7;/h2*5H,1-3H2,(H,6,7);/q;;+2/p-2", "smiles": "O=C([O-])CCCO.O=C([O-])CCCO.[Ca+2]" }, { "compound_id": 2324936, "pref_name": "EMVODODSTAT", "inchikey": "SRSHBZRURUNOSM-DEOSSOPVSA-N", "inchi": "InChI=1S/C25H20Cl2N2O3/c1-31-18-7-2-15(3-8-18)24-23-20(21-14-17(27)6-11-22(21)28-23)12-13-29(24)25(30)32-19-9-4-16(26)5-10-19/h2-11,14,24,28H,12-13H2,1H3/t24-/m0/s1", "smiles": "COc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1" }, { "compound_id": 2128054, "pref_name": "RILAPLADIB", "inchikey": "NNBGCSGCRSCFEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H38F5N3O3S/c1-51-22-21-46-19-17-32(18-20-46)47(24-27-9-11-28(12-10-27)29-13-15-31(16-14-29)40(43,44)45)37(50)25-48-35-8-3-2-6-33(35)36(49)23-38(48)52-26-30-5-4-7-34(41)39(30)42/h2-16,23,32H,17-22,24-26H2,1H3", "smiles": "COCCN1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(SCc3cccc(F)c3F)cc(=O)c3ccccc32)CC1" }, { "compound_id": 2125192, "pref_name": "RUFINAMIDE", "inchikey": "POGQSBRIGCQNEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8F2N4O/c11-7-2-1-3-8(12)6(7)4-16-5-9(10(13)17)14-15-16/h1-3,5H,4H2,(H2,13,17)", "smiles": "NC(=O)c1cn(Cc2c(F)cccc2F)nn1" }, { "compound_id": 2126285, "pref_name": "CLODRONIC ACID", "inchikey": "ACSIXWWBWUQEHA-UHFFFAOYSA-N", "inchi": "InChI=1S/CH4Cl2O6P2/c2-1(3,10(4,5)6)11(7,8)9/h(H2,4,5,6)(H2,7,8,9)", "smiles": "O=P(O)(O)C(Cl)(Cl)P(=O)(O)O" }, { "compound_id": 2126939, "pref_name": "HYDROQUINIDINE", "inchikey": "LJOQGZACKSYWCH-NBGVHYBESA-N", "inchi": "InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14?,19+,20-/m0/s1", "smiles": "CC[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12" }, { "compound_id": 2127371, "pref_name": "MINNELIDE", "inchikey": "ZHBJMVNZRZUQEP-KIKMAQITSA-L", "inchi": "InChI=1S/C21H27O10P.2Na/c1-9(2)19-14(30-19)15-21(31-15)18(3)5-4-10-11(7-26-16(10)22)12(18)6-13-20(21,29-13)17(19)27-8-28-32(23,24)25;;/h9,12-15,17H,4-8H2,1-3H3,(H2,23,24,25);;/q;2*+1/p-2/t12-,13-,14-,15-,17+,18-,19-,20+,21+;;/m0../s1", "smiles": "CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@@H]2OCOP(=O)([O-])[O-].[Na+].[Na+]" }, { "compound_id": 2126075, "pref_name": "BRILLIANT BLUE G", "inchikey": "RWVGQQGBQSJDQV-UHFFFAOYSA-M", "inchi": "InChI=1S/C47H49N3O7S2.Na/c1-6-49(31-35-11-9-13-43(29-35)58(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56;/h9-30H,6-8,31-32H2,1-5H3,(H2,51,52,53,54,55,56);/q;+1/p-1", "smiles": "CCOc1ccc(Nc2ccc(/C(=C3/C=C/C(=[N+](/CC)Cc4cccc(S(=O)(=O)[O-])c4)C=C3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)[O-])c4)cc3C)cc2)cc1.[Na+]" }, { "compound_id": 2128035, "pref_name": "RETINOL", "inchikey": "FPIPGXGPPPQFEQ-OVSJKPMPSA-N", "inchi": "InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+", "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1" }, { "compound_id": 2324286, "pref_name": "VALOMACICLOVIR", "inchikey": "ATSZELKUSAREPW-ZJUUUORDSA-N", "inchi": "InChI=1S/C15H24N6O4/c1-8(2)10(16)14(24)25-4-3-9(6-22)5-21-7-18-11-12(21)19-15(17)20-13(11)23/h7-10,22H,3-6,16H2,1-2H3,(H3,17,19,20,23)/t9-,10+/m1/s1", "smiles": "CC(C)[C@H](N)C(=O)OCC[C@@H](CO)Cn1cnc2c(=O)[nH]c(N)nc21" }, { "compound_id": 2122872, "pref_name": "ACRISORCIN", "inchikey": "YZODJQFXMFEJRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N2.C12H18O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h1-8H,(H2,14,15);7-9,13-14H,2-6H2,1H3", "smiles": "CCCCCCc1ccc(O)cc1O.Nc1c2ccccc2nc2ccccc12" }, { "compound_id": 2123867, "pref_name": "ERYTHROMYCIN ESTOLATE", "inchikey": "AWMFUEJKWXESNL-JZBHMOKNSA-N", "inchi": "InChI=1S/C40H71NO14.C12H26O4S/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3;2-12H2,1H3,(H,13,14,15)/t20-,21-,22+,23+,24-,25+,26+,27-,29+,31+,32-,33-,34+,35-,37+,38-,39-,40-;/m1./s1", "smiles": "CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O" }, { "compound_id": 2126174, "pref_name": "CEDAZURIDINE", "inchikey": "VUDZSIYXZUYWSC-DBRKOABJSA-N", "inchi": "InChI=1S/C9H14F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h4-7,14-16H,1-3H2,(H,12,17)/t4-,5-,6-,7-/m1/s1", "smiles": "O=C1N[C@H](O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F" }, { "compound_id": 2138161, "pref_name": "31,15-DIDEMETHYL TACROLIMUS (M-V)", "inchikey": "SQPNWJSCMPVMSP-QSAHFJMLSA-N", "inchi": "InChI=1S/C42H65NO12/c1-8-11-29-17-23(2)16-24(3)18-35(48)38-36(53-7)20-26(5)42(52,55-38)39(49)40(50)43-15-10-9-12-30(43)41(51)54-37(27(6)32(45)22-33(29)46)25(4)19-28-13-14-31(44)34(47)21-28/h8,17,19,24,26-32,34-38,44-45,47-48,52H,1,9-16,18,20-22H2,2-7H3/b23-17+,25-19+/t24-,26+,27+,28-,29+,30-,31+,32-,34+,35-,36-,37+,38+,42+/m0/s1", "smiles": "C=CC[C@@H]1/C=C(\\C)C[C@H](C)C[C@H](O)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](O)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC" }, { "compound_id": 2124663, "pref_name": "METRONIDAZOLE", "inchikey": "VAOCPAMSLUNLGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3", "smiles": "Cc1ncc([N+](=O)[O-])n1CCO" }, { "compound_id": 2324704, "pref_name": "NBI-921352", "inchikey": "UCSHINHOAVARGQ-SFHVURJKSA-N", "inchi": "InChI=1S/C22H25FN4O2S2/c1-16-10-21(31(28,29)25-22-14-30-15-24-22)19(23)11-20(16)26(2)18-8-9-27(13-18)12-17-6-4-3-5-7-17/h3-7,10-11,14-15,18,25H,8-9,12-13H2,1-2H3/t18-/m0/s1", "smiles": "Cc1cc(S(=O)(=O)Nc2cscn2)c(F)cc1N(C)[C@H]1CCN(Cc2ccccc2)C1" }, { "compound_id": 2322078, "pref_name": "TELENZEPINE", "inchikey": "VSWPGAIWKHPTKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N4O2S/c1-13-18-14(12-26-13)19(25)20-15-5-3-4-6-16(15)23(18)17(24)11-22-9-7-21(2)8-10-22/h3-6,12H,7-11H2,1-2H3,(H,20,25)", "smiles": "Cc1scc2c1N(C(=O)CN1CCN(C)CC1)c1ccccc1NC2=O" }, { "compound_id": 2132576, "pref_name": "VINBLASTINE", "inchikey": "JXLYSJRDGCGARV-CFWMRBGOSA-N", "inchi": "InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1", "smiles": "CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1" }, { "compound_id": 2133464, "pref_name": "LUTEIN", "inchikey": "KBPHJBAIARWVSC-RGZFRNHPSA-N", "inchi": "InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1", "smiles": "CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C" }, { "compound_id": 2324409, "pref_name": "DOTHIEPIN", "inchikey": "PHTUQLWOUWZIMZ-BOPFTXTBSA-N", "inchi": "InChI=1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-", "smiles": "CN(C)CC/C=C1/c2ccccc2CSc2ccccc21" }, { "compound_id": 2137661, "pref_name": "5 BETA,3 BETA-TETRAHYDRONORETHINDRONE GLUCURONIDE CONJUGATE", "inchikey": "PBDWQQNKJZGOEK-QJIDXWMCSA-N", "inchi": "InChI=1S/C26H38O8/c1-3-26(32)11-9-18-17-6-4-13-12-14(5-7-15(13)16(17)8-10-25(18,26)2)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h1,13-22,24,27-29,32H,4-12H2,2H3,(H,30,31)/t13-,14+,15+,16-,17-,18+,19+,20+,21-,22+,24?,25+,26+/m1/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OC5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@H]4[C@H]3CC[C@@]21C" }, { "compound_id": 2126144, "pref_name": "CARBOXYAMIDOTRIAZOLE", "inchikey": "WNRZHQBJSXRYJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12Cl3N5O2/c18-10-3-1-9(2-4-10)15(26)13-11(19)5-8(6-12(13)20)7-25-16(21)14(17(22)27)23-24-25/h1-6H,7,21H2,(H2,22,27)", "smiles": "NC(=O)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(Cl)cc3)c(Cl)c2)c1N" }, { "compound_id": 2127745, "pref_name": "PERAZINE", "inchikey": "WEYVCQFUGFRXOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25N3S/c1-21-13-15-22(16-14-21)11-6-12-23-17-7-2-4-9-19(17)24-20-10-5-3-8-18(20)23/h2-5,7-10H,6,11-16H2,1H3", "smiles": "CN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1" }, { "compound_id": 2319636, "pref_name": "NIKKOMYCIN", "inchikey": "WWJFFVUVFNBJTN-VHDFTHOZSA-N", "inchi": "InChI=1S/C20H25N5O10/c1-7(13(28)9-3-2-8(26)6-22-9)11(21)17(31)24-12(19(32)33)16-14(29)15(30)18(35-16)25-5-4-10(27)23-20(25)34/h2-7,11-16,18,26,28-30H,21H2,1H3,(H,24,31)(H,32,33)(H,23,27,34)/t7-,11-,12-,13-,14-,15+,16+,18+/m0/s1", "smiles": "C[C@@H]([C@H](N)C(=O)N[C@H](C(=O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)[C@H](O)c1ccc(O)cn1" }, { "compound_id": 2137989, "pref_name": "BRL18275", "inchikey": "JNVOSYBERVWSGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18O2/c1-11(16)3-4-12-5-6-14-10-15(17-2)8-7-13(14)9-12/h5-11,16H,3-4H2,1-2H3", "smiles": "COc1ccc2cc(CCC(C)O)ccc2c1" }, { "compound_id": 2324729, "pref_name": "LXH254", "inchikey": "UEPXBTCUIIGYCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25F3N4O4/c1-16-2-3-19(30-24(34)17-4-5-29-21(12-17)25(26,27)28)15-20(16)18-13-22(32-6-9-35-10-7-32)31-23(14-18)36-11-8-33/h2-5,12-15,33H,6-11H2,1H3,(H,30,34)", "smiles": "Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(OCCO)nc(N2CCOCC2)c1" }, { "compound_id": 2125581, "pref_name": "VARDENAFIL HYDROCHLORIDE", "inchikey": "XCMULUAPJXCOHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H32N6O4S.ClH/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28;/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30);1H", "smiles": "CCCc1nc(C)c2c(O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)nn12.Cl" }, { "compound_id": 2124767, "pref_name": "NICARDIPINE HYDROCHLORIDE", "inchikey": "AIKVCUNQWYTVTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29N3O6.ClH/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19;/h5-12,15,24,27H,13-14,16H2,1-4H3;1H", "smiles": "COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1.Cl" }, { "compound_id": 2124704, "pref_name": "MORPHINE SULFATE", "inchikey": "USAHOPJHPJHUNS-IFCNUISUSA-N", "inchi": "InChI=1S/2C17H19NO3.H2O4S/c2*1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;1-5(2,3)4/h2*2-5,10-11,13,16,19-20H,6-8H2,1H3;(H2,1,2,3,4)/t2*10-,11+,13-,16-,17-;/m00./s1", "smiles": "CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.O=S(=O)(O)O" }, { "compound_id": 2321844, "pref_name": "TLC-388", "inchikey": "JCCCLGDYMMTBPM-HXDHBHDHSA-N", "inchi": "InChI=1S/C39H30N8O15/c1-5-39(26-13-30-34-18(14-43(30)36(49)25(26)16-60-38(39)51)8-21-24(15-42(3)4)31(48)7-6-27(21)40-34)61-37(50)17(2)62-41-35-22-9-19(44(52)53)11-28(46(56)57)32(22)33-23(35)10-20(45(54)55)12-29(33)47(58)59/h6-13,17,48H,5,14-16H2,1-4H3/t17?,39-/m0/s1", "smiles": "CC[C@@]1(OC(=O)C(C)ON=C2c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1" }, { "compound_id": 2125693, "pref_name": "ACYLINE", "inchikey": "ZWNUQDJANZGVFO-YHSALVGYSA-N", "inchi": "InChI=1S/C80H102ClN15O14/c1-46(2)37-63(72(102)89-62(18-11-12-35-84-47(3)4)80(110)96-36-14-19-70(96)79(109)85-48(5)71(82)101)90-74(104)66(40-53-23-30-60(31-24-53)86-49(6)98)92-76(106)67(41-54-25-32-61(33-26-54)87-50(7)99)94-78(108)69(45-97)95-77(107)68(43-56-15-13-34-83-44-56)93-75(105)65(39-52-21-28-59(81)29-22-52)91-73(103)64(88-51(8)100)42-55-20-27-57-16-9-10-17-58(57)38-55/h9-10,13,15-17,20-34,38,44,46-48,62-70,84,97H,11-12,14,18-19,35-37,39-43,45H2,1-8H3,(H2,82,101)(H,85,109)(H,86,98)(H,87,99)(H,88,100)(H,89,102)(H,90,104)(H,91,103)(H,92,106)(H,93,105)(H,94,108)(H,95,107)/t48-,62+,63+,64-,65-,66-,67+,68-,69+,70+/m1/s1", "smiles": "CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1" }, { "compound_id": 2321456, "pref_name": "BP-14979", "inchikey": "PLMAPPWZOQMTBI-XUTJKUGGSA-N", "inchi": "InChI=1S/C23H34N4O2/c1-29-16-10-23(28)25-21-7-5-19(6-8-21)9-11-26-12-14-27(15-13-26)22-4-2-3-20(17-22)18-24/h2-4,17,19,21H,5-16H2,1H3,(H,25,28)/t19-,21-", "smiles": "COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(C#N)c3)CC2)CC1" }, { "compound_id": 2127523, "pref_name": "NERISPIRDINE", "inchikey": "BTDHTARYCBHHPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18FN3/c1-3-10-20(17-8-9-19-11-15(17)18)21-12-13(2)14-6-4-5-7-16(14)21/h4-9,11-12H,3,10H2,1-2H3", "smiles": "CCCN(c1ccncc1F)n1cc(C)c2ccccc21" }, { "compound_id": 2124703, "pref_name": "MORICIZINE HYDROCHLORIDE", "inchikey": "GAQAKFHSULJNAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N3O4S.ClH/c1-2-29-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)30-20)21(26)9-10-24-11-13-28-14-12-24;/h3-8,15H,2,9-14H2,1H3,(H,23,27);1H", "smiles": "CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2.Cl" }, { "compound_id": 2126859, "pref_name": "GLUCOSAMINE HYDROCHLORIDE", "inchikey": "QKPLRMLTKYXDST-NSEZLWDYSA-N", "inchi": "InChI=1S/C6H13NO5.ClH/c7-3-5(10)4(9)2(1-8)12-6(3)11;/h2-6,8-11H,1,7H2;1H/t2-,3-,4-,5-,6?;/m1./s1", "smiles": "Cl.N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O" }, { "compound_id": 2126635, "pref_name": "ESFLURBIPROFEN", "inchikey": "SYTBZMRGLBWNTM-JTQLQIEISA-N", "inchi": "InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m0/s1", "smiles": "C[C@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1" }, { "compound_id": 2127357, "pref_name": "MIBEFRADIL", "inchikey": "HBNPJJILLOYFJU-VMPREFPWSA-N", "inchi": "InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1", "smiles": "COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C" }, { "compound_id": 2127354, "pref_name": "MEXILETINE", "inchikey": "VLPIATFUUWWMKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3", "smiles": "Cc1cccc(C)c1OCC(C)N" }, { "compound_id": 2319139, "pref_name": "THIOPROPAZATE", "inchikey": "AIUHRQHVWSUTGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28ClN3O2S/c1-18(28)29-16-15-26-13-11-25(12-14-26)9-4-10-27-20-5-2-3-6-22(20)30-23-8-7-19(24)17-21(23)27/h2-3,5-8,17H,4,9-16H2,1H3", "smiles": "CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1" }, { "compound_id": 2124822, "pref_name": "OLODATEROL HYDROCHLORIDE", "inchikey": "KCEHVJZZIGJAAW-FERBBOLQSA-N", "inchi": "InChI=1S/C21H26N2O5.ClH/c1-21(2,10-13-4-6-15(27-3)7-5-13)22-11-18(25)16-8-14(24)9-17-20(16)28-12-19(26)23-17;/h4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26);1H/t18-;/m0./s1", "smiles": "COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1.Cl" }, { "compound_id": 2124336, "pref_name": "IOCETAMIC ACID", "inchikey": "GSVQIUGOUKJHRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13I3N2O3/c1-5(12(19)20)4-17(6(2)18)11-8(14)3-7(13)10(16)9(11)15/h3,5H,4,16H2,1-2H3,(H,19,20)", "smiles": "CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I" }, { "compound_id": 2319953, "pref_name": "NAPHTHALENE", "inchikey": "UFWIBTONFRDIAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H", "smiles": "c1ccc2ccccc2c1" }, { "compound_id": 2319856, "pref_name": "DU 125530", "inchikey": "LYXKFNHUJJDTIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26ClN3O5S/c24-17-15-19(22-20(16-17)31-13-14-32-22)26-11-9-25(10-12-26)7-3-4-8-27-23(28)18-5-1-2-6-21(18)33(27,29)30/h1-2,5-6,15-16H,3-4,7-14H2", "smiles": "O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2cc(Cl)cc3c2OCCO3)CC1" }, { "compound_id": 2318853, "pref_name": "TERTATOLOL", "inchikey": "HTWFXPCUFWKXOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25NO2S/c1-16(2,3)17-10-13(18)11-19-14-8-4-6-12-7-5-9-20-15(12)14/h4,6,8,13,17-18H,5,7,9-11H2,1-3H3", "smiles": "CC(C)(C)NCC(O)COc1cccc2c1SCCC2" }, { "compound_id": 2138157, "pref_name": "PHENYLCYCLOHEXYLGLYCOLIC ACID", "inchikey": "YTRNSQPXEDGWMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12,17H,2,5-6,9-10H2,(H,15,16)", "smiles": "O=C(O)C(O)(c1ccccc1)C1CCCCC1" }, { "compound_id": 2321007, "pref_name": "SSR125543", "inchikey": "IEAKXXNRGSLYTQ-DEOSSOPVSA-N", "inchi": "InChI=1S/C27H28ClFN2OS/c1-6-11-31(24(13-19-8-9-19)20-10-7-16(2)23(29)14-20)27-30-26(18(4)33-27)21-12-17(3)25(32-5)15-22(21)28/h1,7,10,12,14-15,19,24H,8-9,11,13H2,2-5H3/t24-/m0/s1", "smiles": "C#CCN(c1nc(-c2cc(C)c(OC)cc2Cl)c(C)s1)[C@@H](CC1CC1)c1ccc(C)c(F)c1" }, { "compound_id": 2127240, "pref_name": "LOPINAVIR", "inchikey": "KJHKTHWMRKYKJE-SUGCFTRWSA-N", "inchi": "InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1", "smiles": "Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O" }, { "compound_id": 2122944, "pref_name": "AMCINONIDE", "inchikey": "ILKJAFIWWBXGDU-MOGDOJJUSA-N", "inchi": "InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,27-,28+/m0/s1", "smiles": "CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C" }, { "compound_id": 2320504, "pref_name": "CR-6086", "inchikey": "CADWTPLFEZSAHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27F3N2O3/c27-26(28,29)20-5-1-17(2-6-20)16-31-14-13-24(9-10-24)15-21(31)22(32)30-25(11-12-25)19-7-3-18(4-8-19)23(33)34/h1-8,21H,9-16H2,(H,30,32)(H,33,34)", "smiles": "O=C(O)c1ccc(C2(NC(=O)C3CC4(CCN3Cc3ccc(C(F)(F)F)cc3)CC4)CC2)cc1" }, { "compound_id": 2318921, "pref_name": "TG100-801", "inchikey": "JMGXJHWTVBGOKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H30ClN5O3/c1-22-19-24(28-21-27(13-14-29(28)34)42-32(40)23-7-3-2-4-8-23)20-30-31(22)36-33(38-37-30)35-25-9-11-26(12-10-25)41-18-17-39-15-5-6-16-39/h2-4,7-14,19-21H,5-6,15-18H2,1H3,(H,35,36,38)", "smiles": "Cc1cc(-c2cc(OC(=O)c3ccccc3)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12" }, { "compound_id": 2320858, "pref_name": "ACEGLUMATE", "inchikey": "RFMMMVDNIPUKGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)", "smiles": "CC(=O)NC(CCC(=O)O)C(=O)O" }, { "compound_id": 2324626, "pref_name": "MBC-11", "inchikey": "HUIKCRXUQCSUJS-ZLRZYOKSSA-N", "inchi": "InChI=1S/C11H20N3O14P3/c1-11(18,29(19,20)21)30(22,23)28-31(24,25)26-4-5-7(15)8(16)9(27-5)14-3-2-6(12)13-10(14)17/h2-3,5,7-9,15-16,18H,4H2,1H3,(H,22,23)(H,24,25)(H2,12,13,17)(H2,19,20,21)/t5-,7-,8+,9-,11?/m1/s1", "smiles": "CC(O)(P(=O)(O)O)P(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O" }, { "compound_id": 2125154, "pref_name": "RIFAPENTINE", "inchikey": "WDZCUPBHRAEYDL-GZAUEHORSA-N", "inchi": "InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,53-57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12+,22-17+,25-14-,48-23+/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1", "smiles": "CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\\C=C\\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C" }, { "compound_id": 2127972, "pref_name": "QUINACRINE", "inchikey": "GPKJTRJOBQGKQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)", "smiles": "CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12" }, { "compound_id": 2131168, "pref_name": "HPPH", "inchikey": "PVXGCBZIVFCMJK-NMWXTPPCSA-N", "inchi": "InChI=1S/C39H48N4O4/c1-8-10-11-12-15-47-24(7)36-22(5)30-17-29-21(4)26(13-14-35(45)46)38(42-29)27-16-34(44)37-23(6)31(43-39(27)37)18-32-25(9-2)20(3)28(40-32)19-33(36)41-30/h17-19,21,24,26,41,43H,8-16H2,1-7H3,(H,45,46)/b28-19-,29-17-,30-17-,31-18-,32-18-,33-19-,38-27-/t21-,24?,26-/m0/s1", "smiles": "CCCCCCOC(C)c1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)O)[C@@H]3C" }, { "compound_id": 2126596, "pref_name": "ENOXIMONE", "inchikey": "ZJKNESGOIKRXQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O2S/c1-7-10(14-12(16)13-7)11(15)8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H2,13,14,16)", "smiles": "CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1" }, { "compound_id": 2128200, "pref_name": "SILIBININ", "inchikey": "SEBFKMXJBCUCAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3", "smiles": "COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O" }, { "compound_id": 2124878, "pref_name": "PALBOCICLIB", "inchikey": "AHJRHEGDXFFMBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29)", "smiles": "CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O" }, { "compound_id": 2320062, "pref_name": "ZINC OLEATE", "inchikey": "LPEBYPDZMWMCLZ-CVBJKYQLSA-L", "inchi": "InChI=1S/2C18H34O2.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;+2/p-2/b2*10-9-;", "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)[O-].CCCCCCCC/C=C\\CCCCCCCC(=O)[O-].[Zn+2]" }, { "compound_id": 2321638, "pref_name": "BRANEBRUTINIB", "inchikey": "VJPPLCNBDLZIFG-ZDUSSCGKSA-N", "inchi": "InChI=1S/C20H23FN4O2/c1-4-6-16(26)24-13-7-5-8-25(10-13)19-15(21)9-14(20(22)27)18-17(19)11(2)12(3)23-18/h9,13,23H,5,7-8,10H2,1-3H3,(H2,22,27)(H,24,26)/t13-/m0/s1", "smiles": "CC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1" }, { "compound_id": 2127229, "pref_name": "LOBELINE", "inchikey": "MXYUKLILVYORSK-HKBOAZHASA-N", "inchi": "InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21+/m1/s1", "smiles": "CN1[C@H](CC(=O)c2ccccc2)CCC[C@@H]1C[C@H](O)c1ccccc1" }, { "compound_id": 2319134, "pref_name": "RO-5045337", "inchikey": "QBGKPEROWUKSBK-QPPIDDCLSA-N", "inchi": "InChI=1S/C38H48Cl2N4O4S/c1-8-48-33-26-29(36(2,3)4)14-19-32(33)34-41-37(5,27-10-15-30(39)16-11-27)38(6,28-12-17-31(40)18-13-28)44(34)35(45)43-23-21-42(22-24-43)20-9-25-49(7,46)47/h10-19,26H,8-9,20-25H2,1-7H3/t37-,38+/m0/s1", "smiles": "CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1" }, { "compound_id": 2138220, "pref_name": "GLUCURONIDE CONJUGATE OF THE CARBOXYLIC ACID METABOLITE OF CELECOXIB", "inchikey": "ZSTBSABHKHAHNU-CTNWFZKLSA-N", "inchi": "InChI=1S/C23H20F3N3O10S/c24-23(25,26)15-9-14(29(28-15)12-5-7-13(8-6-12)40(27,36)37)10-1-3-11(4-2-10)21(35)39-22-18(32)16(30)17(31)19(38-22)20(33)34/h1-9,16-19,22,30-32H,(H,33,34)(H2,27,36,37)/t16-,17-,18+,19-,22?/m0/s1", "smiles": "NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C(=O)OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1" }, { "compound_id": 2323873, "pref_name": "13-DEOXYDOXORUBICIN", "inchikey": "RGVRUQHYQSORBY-JIGXQNLBSA-N", "inchi": "InChI=1S/C27H31NO10/c1-11-22(30)14(28)8-17(37-11)38-16-10-27(35,6-7-29)9-13-19(16)26(34)21-20(24(13)32)23(31)12-4-3-5-15(36-2)18(12)25(21)33/h3-5,11,14,16-17,22,29-30,32,34-35H,6-10,28H2,1-2H3/t11-,14-,16-,17-,22+,27-/m0/s1", "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(CCO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1" }, { "compound_id": 2125219, "pref_name": "SELEGILINE", "inchikey": "MEZLKOACVSPNER-GFCCVEGCSA-N", "inchi": "InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1", "smiles": "C#CCN(C)[C@H](C)Cc1ccccc1" }, { "compound_id": 2324471, "pref_name": "PULRODEMSTAT BESILATE", "inchikey": "AWZCBGWZNHQCIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23F2N5O2.C6H6O3S/c1-30-23(32)21(14-5-6-20(33-2)19(26)11-14)22(15-3-4-16(13-27)18(25)12-15)29-24(30)31-9-7-17(28)8-10-31;7-10(8,9)6-4-2-1-3-5-6/h3-6,11-12,17H,7-10,28H2,1-2H3;1-5H,(H,7,8,9)", "smiles": "COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)n(C)c2=O)cc1F.O=S(=O)(O)c1ccccc1" }, { "compound_id": 2127528, "pref_name": "NETAZEPIDE", "inchikey": "YDZYKNJZCVIKPP-VWLOTQADSA-N", "inchi": "InChI=1S/C28H30N6O3/c1-28(2,3)23(35)17-34-22-14-6-5-12-20(22)24(21-13-7-8-15-30-21)32-25(26(34)36)33-27(37)31-19-11-9-10-18(16-19)29-4/h5-16,25,29H,17H2,1-4H3,(H2,31,33,37)/t25-/m0/s1", "smiles": "CNc1cccc(NC(=O)N[C@@H]2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1" }, { "compound_id": 2127470, "pref_name": "NAFCILLIN", "inchikey": "GPXLMGHLHQJAGZ-JTDSTZFVSA-N", "inchi": "InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1", "smiles": "CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12" }, { "compound_id": 2322154, "pref_name": "MEBANAZINE", "inchikey": "HHRZAEJMHSGZNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2/c1-7(10-9)8-5-3-2-4-6-8/h2-7,10H,9H2,1H3", "smiles": "CC(NN)c1ccccc1" }, { "compound_id": 2324782, "pref_name": "PENTALYTE", "inchikey": "DWAYUNSAAKQFJZ-UHFFFAOYSA-G", "inchi": "InChI=1S/2ClH.2K.Mg.3Na.2H3O4P.H2O4S/c;;;;;;;;3*1-5(2,3)4/h2*1H;;;;;;;2*(H3,1,2,3,4);(H2,1,2,3,4)/q;;2*+1;+2;3*+1;;;/p-7", "smiles": "O=P([O-])(O)O.O=P([O-])([O-])O.O=S(=O)([O-])[O-].[Cl-].[Cl-].[K+].[K+].[Mg+2].[Na+].[Na+].[Na+]" }, { "compound_id": 2126252, "pref_name": "CILOFEXOR", "inchikey": "KZSKGLFYQAYZCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H22Cl3N3O5/c29-20-2-1-3-21(30)24(20)25-18(26(39-33-25)15-4-5-15)12-38-17-6-7-19(22(31)11-17)28(37)13-34(14-28)23-10-16(27(35)36)8-9-32-23/h1-3,6-11,15,37H,4-5,12-14H2,(H,35,36)", "smiles": "O=C(O)c1ccnc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1" }, { "compound_id": 2129136, "pref_name": "FLUCICLOVINE F18", "inchikey": "ILMJJAKSEOUEPX-DZQYMRDVSA-N", "inchi": "InChI=1S/C6H10FNO2/c1-5(7)2-6(8,3-5)4(9)10/h2-3,8H2,1H3,(H,9,10)/t5-,6-/i7-1", "smiles": "C[C@]1([18F])C[C@@](N)(C(=O)O)C1" }, { "compound_id": 2322143, "pref_name": "AVOBENZONE", "inchikey": "XNEFYCZVKIDDMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22O3/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15/h5-12H,13H2,1-4H3", "smiles": "COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1" }, { "compound_id": 2320802, "pref_name": "BEKANAMYCIN", "inchikey": "SKKLOUVUUNMCJE-FQSMHNGLSA-N", "inchi": "InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1", "smiles": "NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O" }, { "compound_id": 2123788, "pref_name": "EDETATE CALCIUM DISODIUM", "inchikey": "SHWNNYZBHZIQQV-UHFFFAOYSA-J", "inchi": "InChI=1S/C10H16N2O8.Ca.2Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;/q;+2;2*+1/p-4", "smiles": "O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Ca+2].[Na+].[Na+]" }, { "compound_id": 2138377, "pref_name": "7-HYDROXYTICLOPIDINE", "inchikey": "GWHGEZHHJDSDMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14ClNOS/c15-12-4-2-1-3-10(12)7-16-8-11-5-6-18-14(11)13(17)9-16/h1-6,13,17H,7-9H2", "smiles": "OC1CN(Cc2ccccc2Cl)Cc2ccsc21" }, { "compound_id": 2127779, "pref_name": "PF-04937319", "inchikey": "MASKQITXHVYVFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20N6O4/c1-12-8-24-19(11-23-12)27-21(29)14-6-17-16(5-13(2)31-17)18(7-14)32-15-9-25-20(26-10-15)22(30)28(3)4/h5-11H,1-4H3,(H,24,27,29)", "smiles": "Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)nc3)c3cc(C)oc3c2)cn1" }, { "compound_id": 2128227, "pref_name": "SODIUM BENZOATE", "inchikey": "WXMKPNITSTVMEF-UHFFFAOYSA-M", "inchi": "InChI=1S/C7H6O2.Na/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);/q;+1/p-1", "smiles": "O=C([O-])c1ccccc1.[Na+]" }, { "compound_id": 2125975, "pref_name": "BEXAGLIFLOZIN", "inchikey": "BTCRKOKVYTVOLU-SJSRKZJXSA-N", "inchi": "InChI=1S/C24H29ClO7/c25-19-8-3-15(24-23(29)22(28)21(27)20(13-26)32-24)12-16(19)11-14-1-4-17(5-2-14)30-9-10-31-18-6-7-18/h1-5,8,12,18,20-24,26-29H,6-7,9-11,13H2/t20-,21-,22+,23-,24+/m1/s1", "smiles": "OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O" }, { "compound_id": 2127691, "pref_name": "PAPAVERINE HYDROCHLORIDE", "inchikey": "UOTMYNBWXDUBNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21NO4.ClH/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16;/h5-8,10-12H,9H2,1-4H3;1H", "smiles": "COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.Cl" }, { "compound_id": 2126346, "pref_name": "CROLIBULIN", "inchikey": "JXONINOYTKKXQQ-CQSZACIVSA-N", "inchi": "InChI=1S/C18H17BrN4O3/c1-24-13-6-8(5-11(19)17(13)25-2)14-9-3-4-12(21)15(22)16(9)26-18(23)10(14)7-20/h3-6,14H,21-23H2,1-2H3/t14-/m1/s1", "smiles": "COc1cc([C@H]2C(C#N)=C(N)Oc3c2ccc(N)c3N)cc(Br)c1OC" }, { "compound_id": 2319173, "pref_name": "BARBEXACLONE", "inchikey": "MJCBWPMBFCUHBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O3.C10H21N/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;1-9(11-2)8-10-6-4-3-5-7-10/h3-7H,2H2,1H3,(H2,13,14,15,16,17);9-11H,3-8H2,1-2H3", "smiles": "CCC1(c2ccccc2)C(=O)NC(=O)NC1=O.CNC(C)CC1CCCCC1" }, { "compound_id": 2319673, "pref_name": "FOLITIXORIN CALCIUM", "inchikey": "AKUPTUNGFOADRT-ZEDZUCNESA-L", "inchi": "InChI=1S/C20H23N7O6.Ca/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29;/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31);/q;+2/p-2/t12?,13-;/m0./s1", "smiles": "Nc1nc(=O)c2c([nH]1)NCC1CN(c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)CN21.[Ca+2]" }, { "compound_id": 2324091, "pref_name": "GALUNISERTIB", "inchikey": "IVRXNBXKWIJUQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19N5O/c1-13-4-2-5-18(25-13)21-20(19-6-3-11-27(19)26-21)15-9-10-24-17-8-7-14(22(23)28)12-16(15)17/h2,4-5,7-10,12H,3,6,11H2,1H3,(H2,23,28)", "smiles": "Cc1cccc(-c2nn3c(c2-c2ccnc4ccc(C(N)=O)cc24)CCC3)n1" }, { "compound_id": 2128164, "pref_name": "SELONSERTIB", "inchikey": "YIDDLAAKOYYGJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33)", "smiles": "Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1" }, { "compound_id": 2127083, "pref_name": "JNJ-39220675", "inchikey": "IQOWHZHNGJXGHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24FN3O2/c22-17-6-8-19(9-7-17)27-20-10-5-16(15-23-20)21(26)25-12-2-11-24(13-14-25)18-3-1-4-18/h5-10,15,18H,1-4,11-14H2", "smiles": "O=C(c1ccc(Oc2ccc(F)cc2)nc1)N1CCCN(C2CCC2)CC1" }, { "compound_id": 2319689, "pref_name": "POTASSIUM HYDROXIDE", "inchikey": "KWYUFKZDYYNOTN-UHFFFAOYSA-M", "inchi": "InChI=1S/K.H2O/h;1H2/q+1;/p-1", "smiles": "[K+].[OH-]" }, { "compound_id": 2125245, "pref_name": "SIROLIMUS", "inchikey": "QFJCIRLUMZQUOT-HPLJOQBZSA-N", "inchi": "InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1", "smiles": "CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C" }, { "compound_id": 2319504, "pref_name": "OSEMOZOTAN", "inchikey": "MEEQBDCQPIZMLY-HNNXBMFYSA-N", "inchi": "InChI=1S/C19H21NO5/c1-2-5-18-16(4-1)22-12-15(25-18)11-20-8-3-9-21-14-6-7-17-19(10-14)24-13-23-17/h1-2,4-7,10,15,20H,3,8-9,11-13H2/t15-/m0/s1", "smiles": "c1ccc2c(c1)OC[C@H](CNCCCOc1ccc3c(c1)OCO3)O2" }, { "compound_id": 2323970, "pref_name": "HT-0712", "inchikey": "ABEJDMOBAFLQNJ-NHCUHLMSSA-N", "inchi": "InChI=1S/C25H31NO3/c1-17-6-5-7-18(12-17)13-20-14-21(16-26-25(20)27)19-10-11-23(28-2)24(15-19)29-22-8-3-4-9-22/h5-7,10-12,15,20-22H,3-4,8-9,13-14,16H2,1-2H3,(H,26,27)/t20-,21-/m1/s1", "smiles": "COc1ccc([C@H]2CNC(=O)[C@H](Cc3cccc(C)c3)C2)cc1OC1CCCC1" }, { "compound_id": 2319435, "pref_name": "PHOLCODINE", "inchikey": "GPFAJKDEDBRFOS-FKQDBXSBSA-N", "inchi": "InChI=1S/C23H30N2O4/c1-24-7-6-23-16-3-4-18(26)22(23)29-21-19(5-2-15(20(21)23)14-17(16)24)28-13-10-25-8-11-27-12-9-25/h2-5,16-18,22,26H,6-14H2,1H3/t16-,17+,18-,22-,23-/m0/s1", "smiles": "CN1CC[C@]23c4c5ccc(OCCN6CCOCC6)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5" }, { "compound_id": 2320068, "pref_name": "OXATOMIDE", "inchikey": "BAINIUMDFURPJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32)", "smiles": "O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1" }, { "compound_id": 2125523, "pref_name": "TRIENTINE HYDROCHLORIDE", "inchikey": "XPVOJYDIBHYVFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H18N4.ClH/c7-1-3-9-5-6-10-4-2-8;/h9-10H,1-8H2;1H", "smiles": "Cl.NCCNCCNCCN" }, { "compound_id": 2319701, "pref_name": "MINAPRINE HYDROCHLORIDE", "inchikey": "GNUCGROXDZMCJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N4O.2ClH/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21;;/h2-6,13H,7-12H2,1H3,(H,18,20);2*1H", "smiles": "Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1.Cl.Cl" }, { "compound_id": 2138286, "pref_name": "N-DEMETHYLCLARITHROMYCIN", "inchikey": "CIJTVUQEURKBDL-RWJQBGPGSA-N", "inchi": "InChI=1S/C37H67NO13/c1-14-25-37(10,44)30(41)20(4)27(39)18(2)16-36(9,46-13)32(51-34-28(40)24(38-11)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-35(8,45-12)31(42)23(7)48-26/h18-26,28-32,34,38,40-42,44H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1", "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O" }, { "compound_id": 2321112, "pref_name": "CINACIGUAT", "inchikey": "WPYWMXNXEZFMAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41)", "smiles": "O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1" }, { "compound_id": 2320210, "pref_name": "ISOXAFLUTOLE", "inchikey": "OYIKARCXOQLFHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3", "smiles": "CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)c1cnoc1C1CC1" }, { "compound_id": 2123521, "pref_name": "COLCHICINE", "inchikey": "IAKHMKGGTNLKSZ-INIZCTEOSA-N", "inchi": "InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1", "smiles": "COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2" }, { "compound_id": 2128293, "pref_name": "SUGAMMADEX", "inchikey": "WHRODDIHRRDWEW-ZWYCLXBASA-N", "inchi": "InChI=1S/C72H112O48S8/c73-33(74)1-9-121-17-25-57-41(89)49(97)65(105-25)114-58-26(18-122-10-2-34(75)76)107-67(51(99)43(58)91)116-60-28(20-124-12-4-36(79)80)109-69(53(101)45(60)93)118-62-30(22-126-14-6-38(83)84)111-71(55(103)47(62)95)120-64-32(24-128-16-8-40(87)88)112-72(56(104)48(64)96)119-63-31(23-127-15-7-39(85)86)110-70(54(102)46(63)94)117-61-29(21-125-13-5-37(81)82)108-68(52(100)44(61)92)115-59-27(19-123-11-3-35(77)78)106-66(113-57)50(98)42(59)90/h25-32,41-72,89-104H,1-24H2,(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)/t25-,26-,27-,28-,29-,30-,31-,32-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56?,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m1/s1", "smiles": "O=C(O)CCSC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CSCCC(=O)O)O[C@H](O[C@@H]4[C@@H](CSCCC(=O)O)O[C@H](O[C@@H]5[C@@H](CSCCC(=O)O)O[C@H](O[C@@H]6[C@@H](CSCCC(=O)O)O[C@H](O[C@@H]7[C@@H](CSCCC(=O)O)O[C@H](O[C@@H]8[C@@H](CSCCC(=O)O)O[C@H](O[C@@H]9[C@@H](CSCCC(=O)O)O[C@H](O[C@H]1[C@H](O)C2O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O" }, { "compound_id": 2123747, "pref_name": "DORIPENEM", "inchikey": "AVAACINZEOAHHE-VFZPANTDSA-N", "inchi": "InChI=1S/C15H24N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t6-,7-,8+,9+,10-,11-/m1/s1", "smiles": "C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12" }, { "compound_id": 2137906, "pref_name": "4-(4-CHLOROPHENYL)-1-[4-(4-FLUOROPHENYL)-4-OXOBUTYL]-PYRIDINIUM", "inchikey": "KAPIKUHBALFONG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18ClFNO/c22-19-7-3-16(4-8-19)17-11-14-24(15-12-17)13-1-2-21(25)18-5-9-20(23)10-6-18/h3-12,14-15H,1-2,13H2/q+1", "smiles": "O=C(CCC[n+]1ccc(-c2ccc(Cl)cc2)cc1)c1ccc(F)cc1" }, { "compound_id": 2321082, "pref_name": "OLCEGEPANT", "inchikey": "ITIXDWVDFFXNEG-JHOUSYSJSA-N", "inchi": "InChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m0/s1", "smiles": "NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1" }, { "compound_id": 2320004, "pref_name": "BENORILATE", "inchikey": "FEJKLNWAOXSSNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15NO5/c1-11(19)18-13-7-9-14(10-8-13)23-17(21)15-5-3-4-6-16(15)22-12(2)20/h3-10H,1-2H3,(H,18,19)", "smiles": "CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1" }, { "compound_id": 2128520, "pref_name": "TRAMETINIB", "inchikey": "LIRYPHYGHXZJBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34)", "smiles": "CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1" }, { "compound_id": 2125523, "pref_name": "TRIENTINE HYDROCHLORIDE", "inchikey": "WYHIICXRPHEJKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H18N4.2ClH/c7-1-3-9-5-6-10-4-2-8;;/h9-10H,1-8H2;2*1H", "smiles": "Cl.Cl.NCCNCCNCCN" }, { "compound_id": 2322257, "pref_name": "ECRAPROST", "inchikey": "HITYEEHTEOQBAC-OSIGYOHNSA-N", "inchi": "InChI=1S/C28H48O6/c1-4-7-11-15-22(29)18-19-23-24(26(21-25(23)30)34-28(32)14-6-3)16-12-9-10-13-17-27(31)33-20-8-5-2/h18-19,22-23,25,29-30H,4-17,20-21H2,1-3H3/b19-18+/t22-,23+,25+/m0/s1", "smiles": "CCCCC[C@H](O)/C=C/[C@@H]1C(CCCCCCC(=O)OCCCC)=C(OC(=O)CCC)C[C@H]1O" }, { "compound_id": 2322124, "pref_name": "SELURAMPANEL", "inchikey": "MCECSFFXUPEPDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N5O4S/c1-9(2)10-8-13-12(7-11(10)14-5-6-17-20(14)3)15(22)21(16(23)18-13)19-26(4,24)25/h5-9,19H,1-4H3,(H,18,23)", "smiles": "CC(C)c1cc2[nH]c(=O)n(NS(C)(=O)=O)c(=O)c2cc1-c1ccnn1C" }, { "compound_id": 2138299, "pref_name": "N-ACETYL-P-BENZOQUINONEIMINE GLUTATHIONE CONJUGATE", "inchikey": "VFNAXGMNFCUWCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24N4O8S/c1-9(23)21-10-2-4-13(24)14(6-10)31-8-12(17(28)20-7-16(26)27)22-15(25)5-3-11(19)18(29)30/h2,4,6,11-12,24H,3,5,7-8,19H2,1H3,(H,20,28)(H,21,23)(H,22,25)(H,26,27)(H,29,30)", "smiles": "CC(=O)Nc1ccc(O)c(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)c1" }, { "compound_id": 2125532, "pref_name": "TRIMETHADIONE", "inchikey": "IRYJRGCIQBGHIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NO3/c1-6(2)4(8)7(3)5(9)10-6/h1-3H3", "smiles": "CN1C(=O)OC(C)(C)C1=O" }, { "compound_id": 2321631, "pref_name": "THIAMYLAL", "inchikey": "XLOMZPUITCYLMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)", "smiles": "C=CCC1(C(C)CCC)C(=O)N=C(S)NC1=O" }, { "compound_id": 2137795, "pref_name": "BENZYLPENICILLIN_M7", "inchikey": "UGSJWQXVINJFOC-CBXQNYCLSA-N", "inchi": "InChI=1S/C22H30N4O8S3/c1-22(2)16(21(33)34)26-18(37-22)15(25-14(27)8-11-6-4-3-5-7-11)17(28)24-13(20(31)32)10-36-35-9-12(23)19(29)30/h3-7,12-13,15-16,18,26H,8-10,23H2,1-2H3,(H,24,28)(H,25,27)(H,29,30)(H,31,32)(H,33,34)/t12?,13?,15-,16+,18-/m1/s1", "smiles": "CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NC(CSSCC(N)C(=O)O)C(=O)O)N[C@H]1C(=O)O" }, { "compound_id": 2324659, "pref_name": "COLIMYCIN", "inchikey": "RPABDKTXMKOGKI-OYTUFZPASA-N", "inchi": "InChI=1S/C45H85N13O10/c1-8-27(6)11-9-10-12-36(60)50-22-17-33-42(65)58-37(28(7)59)45(68)55-32(16-21-49)39(62)51-29(13-18-46)38(61)52-30(14-19-47)40(63)56-34(23-25(2)3)43(66)53-31(15-20-48)41(64)57-35(24-26(4)5)44(67)54-33/h25-35,37,59H,8-24,46-49H2,1-7H3,(H,50,60)(H,51,62)(H,52,61)(H,53,66)(H,54,67)(H,55,68)(H,56,63)(H,57,64)(H,58,65)/t27?,28-,29+,30+,31+,32+,33+,34+,35+,37+/m1/s1", "smiles": "CCC(C)CCCCC(=O)NCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)O)NC1=O" }, { "compound_id": 2324337, "pref_name": "MOLIBRESIB", "inchikey": "AAAQFGUYHFJNHI-SFHVURJKSA-N", "inchi": "InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1", "smiles": "CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21" }, { "compound_id": 2124749, "pref_name": "NELARABINE", "inchikey": "IXOXBSCIXZEQEQ-UHTZMRCNSA-N", "inchi": "InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7+,10-/m1/s1", "smiles": "COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O" }, { "compound_id": 2128456, "pref_name": "THYMIDINE", "inchikey": "IQFYYKKMVGJFEH-XLPZGREQSA-N", "inchi": "InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1", "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O" }, { "compound_id": 2123128, "pref_name": "BACITRACIN", "inchikey": "CLKOFPXJLQSYAH-ABRJDSQDSA-N", "inchi": "InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)59(93)74-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)75-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-72-39)77-60(94)44(27-38-18-13-12-14-19-38)80-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)73-56(40)90/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(H,71,89)(H,73,90)(H,74,93)(H,75,98)(H,76,97)(H,77,94)(H,78,96)(H,79,95)(H,80,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/t35-,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48-,52-,53-,54-/m0/s1", "smiles": "CC[C@H](C)[C@H](N)C1=N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H]2CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCCN)NC2=O)[C@@H](C)CC)CS1" }, { "compound_id": 2138090, "pref_name": "9-CARBOXYMETHOXYMETHYLGUANINE", "inchikey": "MICNQLKUSOVNNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9N5O4/c9-8-11-6-5(7(16)12-8)10-2-13(6)3-17-1-4(14)15/h2H,1,3H2,(H,14,15)(H3,9,11,12,16)", "smiles": "Nc1nc2c(ncn2COCC(=O)O)c(=O)[nH]1" }, { "compound_id": 2127398, "pref_name": "MK-1064", "inchikey": "CKTWQGHVNRYNCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20ClN5O3/c1-32-21-7-6-18(30-24(21)33-2)14-29-23(31)19-10-16(15-9-17(25)13-26-11-15)12-28-22(19)20-5-3-4-8-27-20/h3-13H,14H2,1-2H3,(H,29,31)", "smiles": "COc1ccc(CNC(=O)c2cc(-c3cncc(Cl)c3)cnc2-c2ccccn2)nc1OC" }, { "compound_id": 2125407, "pref_name": "TELMISARTAN", "inchikey": "RMMXLENWKUUMAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)", "smiles": "CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1" }, { "compound_id": 2124671, "pref_name": "MICONAZOLE NITRATE", "inchikey": "MCCACAIVAXEFAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14Cl4N2O.HNO3/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22;2-1(3)4/h1-8,11,18H,9-10H2;(H,2,3,4)", "smiles": "Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O" }, { "compound_id": 2138109, "pref_name": "ALPHA-FLUORO-BETA-UREIDOPROPIONATE", "inchikey": "FKTHAKABFGARQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7FN2O3/c5-2(3(8)9)1-7-4(6)10/h2H,1H2,(H,8,9)(H3,6,7,10)", "smiles": "NC(=O)NCC(F)C(=O)O" }, { "compound_id": 2324128, "pref_name": "LERSIVIRINE", "inchikey": "MCPUZZJBAHRIPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N4O2/c1-3-15-17(16(4-2)21(20-15)5-6-22)23-14-8-12(10-18)7-13(9-14)11-19/h7-9,22H,3-6H2,1-2H3", "smiles": "CCc1nn(CCO)c(CC)c1Oc1cc(C#N)cc(C#N)c1" }, { "compound_id": 2321782, "pref_name": "PHENACETIN", "inchikey": "CPJSUEIXXCENMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)", "smiles": "CCOc1ccc(NC(C)=O)cc1" }, { "compound_id": 2138253, "pref_name": "((4AR,6R)-9-{2-[(1R,4S)-5-((S)-3-FLUORO-PHENYL)-PYRIDIN-2-YL]-VINYL}-1-METHYL-3-OXO-DODECAHYDRO-NAPHTHO[2,3-C]FURAN-6-YL)-CARBAMIC ACID(R)-2-HYDROXY-ETHYL ESTER", "inchikey": "ZHYYTGYLGLSISZ-VERGWIBFSA-N", "inchi": "InChI=1S/C29H33FN2O5/c1-17-27-25(10-7-22-6-5-19(16-31-22)18-3-2-4-21(30)13-18)24-9-8-23(32-29(35)36-12-11-33)14-20(24)15-26(27)28(34)37-17/h2-7,10,13,16-17,20,23-27,33H,8-9,11-12,14-15H2,1H3,(H,32,35)/b10-7+/t17-,20+,23-,24-,25+,26-,27+/m1/s1", "smiles": "C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@H](NC(=O)OCCO)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12" }, { "compound_id": 2323891, "pref_name": "NAPROXEN ETEMESIL", "inchikey": "JGBUBSOKFSVXKS-LBPRGKRZSA-N", "inchi": "InChI=1S/C17H20O5S/c1-12(17(18)22-8-9-23(3,19)20)13-4-5-15-11-16(21-2)7-6-14(15)10-13/h4-7,10-12H,8-9H2,1-3H3/t12-/m0/s1", "smiles": "COc1ccc2cc([C@H](C)C(=O)OCCS(C)(=O)=O)ccc2c1" }, { "compound_id": 2319948, "pref_name": "MAGNESIUM CARBONATE", "inchikey": "ZLNQQNXFFQJAID-UHFFFAOYSA-L", "inchi": "InChI=1S/CH2O3.Mg/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2", "smiles": "O=C([O-])[O-].[Mg+2]" }, { "compound_id": 2128398, "pref_name": "TEGASEROD", "inchikey": "IKBKZGMPCYNSLU-RGVLZGJSSA-N", "inchi": "InChI=1S/C16H23N5O/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21)/b20-11+", "smiles": "CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12" }, { "compound_id": 2122998, "pref_name": "AMLODIPINE MALEATE", "inchikey": "TZNOWAJJWCGILX-BTJKTKAUSA-N", "inchi": "InChI=1S/C20H25ClN2O5.C4H4O4/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21;5-3(6)1-2-4(7)8/h5-8,17,23H,4,9-11,22H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-", "smiles": "CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O=C(O)/C=C\\C(=O)O" }, { "compound_id": 2124005, "pref_name": "FLUCONAZOLE", "inchikey": "RFHAOTPXVQNOHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2", "smiles": "OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F" }, { "compound_id": 2323947, "pref_name": "ENOBOSARM", "inchikey": "JNGVJMBLXIUVRD-SFHVURJKSA-N", "inchi": "InChI=1S/C19H14F3N3O3/c1-18(27,11-28-15-6-2-12(9-23)3-7-15)17(26)25-14-5-4-13(10-24)16(8-14)19(20,21)22/h2-8,27H,11H2,1H3,(H,25,26)/t18-/m0/s1", "smiles": "C[C@](O)(COc1ccc(C#N)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1" }, { "compound_id": 2320365, "pref_name": "SODIUM PHOSPHATE, MONOBASIC", "inchikey": "AJPJDKMHJJGVTQ-UHFFFAOYSA-M", "inchi": "InChI=1S/Na.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+1;/p-1", "smiles": "O=P([O-])(O)O.[Na+]" }, { "compound_id": 2138252, "pref_name": "(E)-5-(N-ACETYLCYSTEIN-S-YL)-2- ENE VPA", "inchikey": "XRJGVUSSFXJCDM-RUYJGKKWSA-N", "inchi": "InChI=1S/C13H21NO5S/c1-3-5-10(12(16)17)6-4-7-20-8-11(13(18)19)14-9(2)15/h6,11H,3-5,7-8H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/b10-6+/t11-/m0/s1", "smiles": "CCC/C(=C\\CCSC[C@H](NC(C)=O)C(=O)O)C(=O)O" }, { "compound_id": 2137984, "pref_name": "DOXORUBICIN AGLYCONE", "inchikey": "IBZGBXXTIGCACK-CWKPULSASA-N", "inchi": "InChI=1S/C21H18O9/c1-30-11-4-2-3-8-14(11)20(28)16-15(17(8)25)18(26)9-5-21(29,12(24)7-22)6-10(23)13(9)19(16)27/h2-4,10,22-23,26-27,29H,5-7H2,1H3/t10-,21-/m0/s1", "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O" }, { "compound_id": 2324266, "pref_name": "DEXRAZOXANE HYDROCHLORIDE", "inchikey": "BIFMNMPSIYHKDN-FJXQXJEOSA-N", "inchi": "InChI=1S/C11H16N4O4.ClH/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14;/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19);1H/t7-;/m0./s1", "smiles": "C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1.Cl" }, { "compound_id": 2322136, "pref_name": "SETANAXIB", "inchikey": "RGYQPQARIQKJKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19ClN4O2/c1-24(2)14-8-6-7-13(11-14)20-19-16(12-18(27)25(20)3)23-26(21(19)28)17-10-5-4-9-15(17)22/h4-12,23H,1-3H3", "smiles": "CN(C)c1cccc(-c2c3c(=O)n(-c4ccccc4Cl)[nH]c3cc(=O)n2C)c1" }, { "compound_id": 2319177, "pref_name": "NIROGACESTAT", "inchikey": "VFCRKLWBYMDAED-REWPJTCUSA-N", "inchi": "InChI=1S/C27H41F2N5O/c1-7-8-23(32-20-10-9-18-11-19(28)12-22(29)21(18)13-20)25(35)33-24-14-34(17-31-24)27(5,6)16-30-15-26(2,3)4/h11-12,14,17,20,23,30,32H,7-10,13,15-16H2,1-6H3,(H,33,35)/t20-,23-/m0/s1", "smiles": "CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1" }, { "compound_id": 2319957, "pref_name": "HYODEOXYCHOLIC_ACID", "inchikey": "DGABKXLVXPYZII-SIBKNCMHSA-N", "inchi": "InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1", "smiles": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C" }, { "compound_id": 2124870, "pref_name": "OXYPHENONIUM BROMIDE", "inchikey": "UKLQXHUGTKWPSR-UHFFFAOYSA-M", "inchi": "InChI=1S/C21H34NO3.BrH/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3;1H/q+1;/p-1", "smiles": "CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1.[Br-]" }, { "compound_id": 2320466, "pref_name": "RGI-7000", "inchikey": "VQFKFAKEUMHBLV-BYSUZVQFSA-N", "inchi": "InChI=1S/C50H99NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(54)51-42(41-59-50-49(58)48(57)47(56)44(40-52)60-50)46(55)43(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-44,46-50,52-53,55-58H,3-41H2,1-2H3,(H,51,54)/t42-,43+,44+,46-,47-,48-,49+,50-/m0/s1", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC" }, { "compound_id": 2319232, "pref_name": "PEN-866", "inchikey": "QTPZAEAYDWMVJO-GGCSAXROSA-N", "inchi": "InChI=1S/C49H49N7O9/c1-5-31-33-20-30(8-9-38(33)50-43-35(31)24-55-40(43)22-37-36(45(55)59)25-64-46(60)49(37,63)6-2)65-48(62)54-16-12-27(13-17-54)11-15-53-18-14-28-19-29(7-10-39(28)53)56-44(51-52-47(56)61)34-21-32(26(3)4)41(57)23-42(34)58/h7-10,14,18-23,26-27,57-58,63H,5-6,11-13,15-17,24-25H2,1-4H3,(H,52,61)/t49-/m0/s1", "smiles": "CCc1c2c(nc3ccc(OC(=O)N4CCC(CCn5ccc6cc(-n7c(-c8cc(C(C)C)c(O)cc8O)n[nH]c7=O)ccc65)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC" }, { "compound_id": 2322032, "pref_name": "CHLORPHENOXAMINE HYDROCHLORIDE", "inchikey": "PAQUKACYLLABHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22ClNO.ClH/c1-18(21-14-13-20(2)3,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16;/h4-12H,13-14H2,1-3H3;1H", "smiles": "CN(C)CCOC(C)(c1ccccc1)c1ccc(Cl)cc1.Cl" }, { "compound_id": 2123568, "pref_name": "CYTARABINE", "inchikey": "UHDGCWIWMRVCDJ-CCXZUQQUSA-N", "inchi": "InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1", "smiles": "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1" }, { "compound_id": 2126526, "pref_name": "DUVOGLUSTAT", "inchikey": "LXBIFEVIBLOUGU-JGWLITMVSA-N", "inchi": "InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1", "smiles": "OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O" }, { "compound_id": 2124580, "pref_name": "MENADIONE", "inchikey": "MJVAVZPDRWSRRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3", "smiles": "CC1=CC(=O)c2ccccc2C1=O" }, { "compound_id": 2318625, "pref_name": "MIDOMAFETAMINE", "inchikey": "SHXWCVYOXRDMCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3", "smiles": "CNC(C)Cc1ccc2c(c1)OCO2" }, { "compound_id": 2323822, "pref_name": "NACUBACTAM", "inchikey": "RSBPYSTVZQAADE-RQJHMYQMSA-N", "inchi": "InChI=1S/C9H16N4O7S/c10-3-4-19-11-8(14)7-2-1-6-5-12(7)9(15)13(6)20-21(16,17)18/h6-7H,1-5,10H2,(H,11,14)(H,16,17,18)/t6-,7+/m1/s1", "smiles": "NCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O" }, { "compound_id": 2320679, "pref_name": "BTA-9881", "inchikey": "QZSZPSDRJPPZDZ-OAQYLSRUSA-N", "inchi": "InChI=1S/C21H15ClN4O2/c22-16-5-3-15(4-6-16)21-18-13-24-9-7-17(18)20(28)26(21)11-10-25(21)19(27)14-2-1-8-23-12-14/h1-9,12-13H,10-11H2/t21-/m1/s1", "smiles": "O=C(c1cccnc1)N1CCN2C(=O)c3ccncc3[C@]12c1ccc(Cl)cc1" }, { "compound_id": 2138151, "pref_name": "7-HYDROXYCHLORPROMAZINE", "inchikey": "HICFFJZGXWEIHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19ClN2OS/c1-19(2)8-3-9-20-14-6-5-13(21)11-17(14)22-16-7-4-12(18)10-15(16)20/h4-7,10-11,21H,3,8-9H2,1-2H3", "smiles": "CN(C)CCCN1c2ccc(O)cc2Sc2ccc(Cl)cc21" }, { "compound_id": 2125617, "pref_name": "ZAFIRLUKAST", "inchikey": "YEEZWCHGZNKEEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)", "smiles": "COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12" }, { "compound_id": 2137731, "pref_name": "4-DEMETHOXYDAUNOMYCINONE", "inchikey": "ZUFQFGSMHXKORU-YUNKPMOVSA-N", "inchi": "InChI=1S/C20H16O7/c1-8(21)20(27)6-11-13(12(22)7-20)19(26)15-14(18(11)25)16(23)9-4-2-3-5-10(9)17(15)24/h2-5,12,22,25-27H,6-7H2,1H3/t12-,20-/m0/s1", "smiles": "CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O)C1)C(=O)c1ccccc1C3=O" }, { "compound_id": 2125945, "pref_name": "BENIDIPINE", "inchikey": "QZVNQOLPLYWLHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3", "smiles": "COC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCCN(Cc3ccccc3)C2)C1c1cccc([N+](=O)[O-])c1" }, { "compound_id": 2318783, "pref_name": "SALCAPROZATE SODIUM", "inchikey": "UOENJXXSKABLJL-UHFFFAOYSA-M", "inchi": "InChI=1S/C15H21NO4.Na/c17-13-9-6-5-8-12(13)15(20)16-11-7-3-1-2-4-10-14(18)19;/h5-6,8-9,17H,1-4,7,10-11H2,(H,16,20)(H,18,19);/q;+1/p-1", "smiles": "O=C([O-])CCCCCCCNC(=O)c1ccccc1O.[Na+]" }, { "compound_id": 2319884, "pref_name": "IBUTAMOREN", "inchikey": "UMUPQWIGCOZEOY-JOCHJYFZSA-N", "inchi": "InChI=1S/C27H36N4O5S/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27/h4-12,22H,13-19,28H2,1-3H3,(H,29,33)/t22-/m1/s1", "smiles": "CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12" }, { "compound_id": 2126345, "pref_name": "CROCIN", "inchikey": "SEBIKDIMAPSUBY-RTJKDTQDSA-N", "inchi": "InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,41-,42-,43+,44+/m1/s1", "smiles": "CC(/C=C/C=C(\\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O" }, { "compound_id": 2124675, "pref_name": "MIDODRINE HYDROCHLORIDE", "inchikey": "MGCQZNBCJBRZDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2O4.ClH/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13;/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16);1H", "smiles": "COc1ccc(OC)c(C(O)CNC(=O)CN)c1.Cl" }, { "compound_id": 2127153, "pref_name": "LB-100", "inchikey": "JUQMLSGOTNKJKI-IZUQBHJASA-N", "inchi": "InChI=1S/C13H20N2O4/c1-14-4-6-15(7-5-14)12(16)10-8-2-3-9(19-8)11(10)13(17)18/h8-11H,2-7H2,1H3,(H,17,18)/t8-,9+,10?,11?/m0/s1", "smiles": "CN1CCN(C(=O)C2C(C(=O)O)[C@H]3CC[C@@H]2O3)CC1" }, { "compound_id": 2126553, "pref_name": "ELAMIPRETIDE", "inchikey": "SFVLTCAESLKEHH-WKAQUBQDSA-N", "inchi": "InChI=1S/C32H49N9O5/c1-19-15-22(42)16-20(2)23(19)18-27(41-29(44)24(34)11-8-14-38-32(36)37)31(46)39-25(12-6-7-13-33)30(45)40-26(28(35)43)17-21-9-4-3-5-10-21/h3-5,9-10,15-16,24-27,42H,6-8,11-14,17-18,33-34H2,1-2H3,(H2,35,43)(H,39,46)(H,40,45)(H,41,44)(H4,36,37,38)/t24-,25+,26+,27+/m1/s1", "smiles": "Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O" }, { "compound_id": 2320492, "pref_name": "LIPOIC ACID, ALPHA", "inchikey": "AGBQKNBQESQNJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)", "smiles": "O=C(O)CCCCC1CCSS1" }, { "compound_id": 2128625, "pref_name": "VANIPREVIR", "inchikey": "HPAPGONEMPZXMM-ONAXAZCASA-N", "inchi": "InChI=1S/C38H53N5O9S/c1-7-25-18-38(25,33(46)41-53(49,50)27-14-15-27)40-31(44)29-17-26-20-43(29)32(45)30(36(2,3)4)39-34(47)51-22-37(5,6)16-9-8-11-23-12-10-13-24-19-42(21-28(23)24)35(48)52-26/h7,10,12-13,25-27,29-30H,1,8-9,11,14-22H2,2-6H3,(H,39,47)(H,40,44)(H,41,46)/t25-,26-,29+,30-,38-/m1/s1", "smiles": "C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1" }, { "compound_id": 2137802, "pref_name": "HYDROXYMEPROBAMATE", "inchikey": "KYFPTQOMOYSVDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18N2O5/c1-6(12)3-9(2,4-15-7(10)13)5-16-8(11)14/h6,12H,3-5H2,1-2H3,(H2,10,13)(H2,11,14)", "smiles": "CC(O)CC(C)(COC(N)=O)COC(N)=O" }, { "compound_id": 2324395, "pref_name": "DIMETHINDENE", "inchikey": "MVMQESMQSYOVGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N2/c1-15(19-10-6-7-12-21-19)20-17(11-13-22(2)3)14-16-8-4-5-9-18(16)20/h4-10,12,15H,11,13-14H2,1-3H3", "smiles": "CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1" }, { "compound_id": 2126381, "pref_name": "DALBAVANCIN", "inchikey": "KGPGQDLTDHGEGT-SZUNQUCBSA-N", "inchi": "InChI=1S/C88H100Cl2N10O28/c1-38(2)13-10-8-6-7-9-11-14-61(106)94-70-73(109)75(111)78(86(120)121)128-87(70)127-77-58-31-43-32-59(77)124-55-24-19-42(29-50(55)89)71(107)69-85(119)98-67(80(114)92-25-12-26-100(4)5)48-33-44(102)34-57(125-88-76(112)74(110)72(108)60(37-101)126-88)62(48)47-28-40(17-22-52(47)103)65(82(116)99-69)95-83(117)66(43)96-84(118)68-49-35-46(36-54(105)63(49)90)123-56-30-41(18-23-53(56)104)64(91-3)81(115)93-51(79(113)97-68)27-39-15-20-45(122-58)21-16-39/h15-24,28-36,38,51,60,64-76,78,87-88,91,101-105,107-112H,6-14,25-27,37H2,1-5H3,(H,92,114)(H,93,115)(H,94,106)(H,95,117)(H,96,118)(H,97,113)(H,98,119)(H,99,116)(H,120,121)/t51-,60-,64-,65-,66-,67+,68+,69+,70-,71-,72-,73-,74+,75+,76+,78+,87-,88+/m1/s1", "smiles": "CN[C@H]1C(=O)N[C@@H]2Cc3ccc(cc3)Oc3cc4cc(c3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3NC(=O)CCCCCCCCC(C)C)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc(O)cc1[C@@H](C(=O)NCCCN(C)C)NC3=O" }, { "compound_id": 2321140, "pref_name": "DIPIVEFRIN", "inchikey": "OCUJLLGVOUDECM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H29NO5/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6/h8-10,13,20-21H,11H2,1-7H3", "smiles": "CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1" }, { "compound_id": 2124991, "pref_name": "PIPERAZINE CITRATE", "inchikey": "JDDHUROHDHPVIO-UHFFFAOYSA-N", "inchi": "InChI=1S/2C6H8O7.3C4H10N2/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;3*1-2-6-4-3-5-1/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*5-6H,1-4H2", "smiles": "C1CNCCN1.C1CNCCN1.C1CNCCN1.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O" }, { "compound_id": 2125177, "pref_name": "ROFECOXIB", "inchikey": "RZJQGNCSTQAWON-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3", "smiles": "CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1" }, { "compound_id": 2318977, "pref_name": "MK-0812", "inchikey": "UNVWTBOGMHPKJM-CWKRKGSWSA-N", "inchi": "InChI=1S/C24H36F3N3O2/c1-16(2)23(7-4-19(11-23)29-21-6-9-32-14-22(21)31-3)15-30-8-5-20-17(13-30)10-18(12-28-20)24(25,26)27/h10,12,16,19,21-22,29H,4-9,11,13-15H2,1-3H3/t19-,21+,22-,23-/m1/s1", "smiles": "CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](CN2CCc3ncc(C(F)(F)F)cc3C2)(C(C)C)C1" }, { "compound_id": 2123121, "pref_name": "AZILSARTAN KAMEDOXOMIL", "inchikey": "IHWFKDWIUSZLCJ-UHFFFAOYSA-M", "inchi": "InChI=1S/C30H24N4O8.K/c1-3-38-28-31-23-10-6-9-22(27(35)39-16-24-17(2)40-30(37)41-24)25(23)34(28)15-18-11-13-19(14-12-18)20-7-4-5-8-21(20)26-32-29(36)42-33-26;/h4-14H,3,15-16H2,1-2H3,(H,32,33,36);/q;+1/p-1", "smiles": "CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[n-]2)cc1.[K+]" }, { "compound_id": 2129124, "pref_name": "PERINDOPRIL", "inchikey": "IPVQLZZIHOAWMC-QXKUPLGCSA-N", "inchi": "InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1", "smiles": "CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC" }, { "compound_id": 2125136, "pref_name": "REGADENOSON", "inchikey": "CDQVVPUXSPZONN-WPPLYIOHSA-N", "inchi": "InChI=1S/C15H18N8O5.H2O/c1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14;/h2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21);1H2/t7-,9-,10-,14-;/m1./s1", "smiles": "CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1.O" }, { "compound_id": 2124626, "pref_name": "METHOHEXITAL SODIUM", "inchikey": "KDXZREBVGAGZHS-UHFFFAOYSA-M", "inchi": "InChI=1S/C14H18N2O3.Na/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18;/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19);/q;+1/p-1", "smiles": "C=CCC1(C(C)C#CCC)C(=O)[N-]C(=O)N(C)C1=O.[Na+]" }, { "compound_id": 2321340, "pref_name": "NEVANIMIBE", "inchikey": "PKKNCEXEVUFFFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H39N3O/c1-19(2)23-10-9-11-24(20(3)4)25(23)29-26(31)28-18-27(16-7-8-17-27)21-12-14-22(15-13-21)30(5)6/h9-15,19-20H,7-8,16-18H2,1-6H3,(H2,28,29,31)", "smiles": "CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(N(C)C)cc2)CCCC1" }, { "compound_id": 2126772, "pref_name": "FOSBRETABULIN DISODIUM", "inchikey": "VXNQMUVMEIGUJW-XNOMRPDFSA-L", "inchi": "InChI=1S/C18H21O8P.2Na/c1-22-14-8-7-12(9-15(14)26-27(19,20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3;;/h5-11H,1-4H3,(H2,19,20,21);;/q;2*+1/p-2/b6-5-;;", "smiles": "COc1ccc(/C=C\\c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)([O-])[O-].[Na+].[Na+]" }, { "compound_id": 2123154, "pref_name": "BENDAMUSTINE", "inchikey": "YTKUWDBFDASYHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21Cl2N3O2/c1-20-14-6-5-12(21(9-7-17)10-8-18)11-13(14)19-15(20)3-2-4-16(22)23/h5-6,11H,2-4,7-10H2,1H3,(H,22,23)", "smiles": "Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21" }, { "compound_id": 2124013, "pref_name": "FLUOCINOLONE ACETONIDE", "inchikey": "FEBLZLNTKCEFIT-VSXGLTOVSA-N", "inchi": "InChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1", "smiles": "CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1" }, { "compound_id": 2324708, "pref_name": "ILACIRNON", "inchikey": "LUUMLYXKTPBTQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13ClF3N5O3S/c1-10-6-15(29-33(31,32)11-2-3-14(21)13(7-11)20(22,23)24)17(26-8-10)18(30)16-12-4-5-25-19(12)28-9-27-16/h2-9,29H,1H3,(H,25,27,28)", "smiles": "Cc1cnc(C(=O)c2ncnc3[nH]ccc23)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1" }, { "compound_id": 2324851, "pref_name": "BMS-984923", "inchikey": "IAYVUQJOKDFLAL-NHCUHLMSSA-N", "inchi": "InChI=1S/C22H15ClN2O2/c23-19-9-5-4-8-18(19)21-20(25-22(26)27-21)17-12-16(13-24-14-17)11-10-15-6-2-1-3-7-15/h1-9,12-14,20-21H,(H,25,26)/t20-,21-/m1/s1", "smiles": "O=C1N[C@H](c2cncc(C#Cc3ccccc3)c2)[C@@H](c2ccccc2Cl)O1" }, { "compound_id": 2126718, "pref_name": "FILGOTINIB", "inchikey": "RIJLVEAXPNLDTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27)", "smiles": "O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1" }, { "compound_id": 2126733, "pref_name": "FLOMOXEF", "inchikey": "UHRBTBZOWWGKMK-DOMZBBRYSA-N", "inchi": "InChI=1S/C15H18F2N6O7S2/c1-29-15(18-8(25)6-31-13(16)17)11(28)23-9(10(26)27)7(4-30-12(15)23)5-32-14-19-20-21-22(14)2-3-24/h12-13,24H,2-6H2,1H3,(H,18,25)(H,26,27)/t12-,15+/m1/s1", "smiles": "CO[C@@]1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)CO[C@@H]21" }, { "compound_id": 2127418, "pref_name": "MOCLOBEMIDE", "inchikey": "YHXISWVBGDMDLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)", "smiles": "O=C(NCCN1CCOCC1)c1ccc(Cl)cc1" }, { "compound_id": 2321491, "pref_name": "CPG-52852", "inchikey": "YZOQZEXYFLXNKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23N5O2S/c1-3-14-21-15-16(12-8-4-5-9-13(12)20-17(15)18)22(14)11-7-6-10-19-25(2,23)24/h4-5,8-9,19H,3,6-7,10-11H2,1-2H3,(H2,18,20)", "smiles": "CCc1nc2c(N)nc3ccccc3c2n1CCCCNS(C)(=O)=O" }, { "compound_id": 2127239, "pref_name": "LOPERAMIDE", "inchikey": "RDOIQAHITMMDAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3", "smiles": "CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1" }, { "compound_id": 2126180, "pref_name": "CEFIDEROCOL", "inchikey": "DBPPRLRVDVJOCL-FQRUVTKNSA-N", "inchi": "InChI=1S/C30H34ClN7O10S2/c1-30(2,28(46)47)48-36-19(16-13-50-29(32)34-16)24(42)35-20-25(43)37-21(27(44)45)14(12-49-26(20)37)11-38(8-3-4-9-38)10-7-33-23(41)15-5-6-17(39)22(40)18(15)31/h5-6,13,20,26H,3-4,7-12H2,1-2H3,(H7-,32,33,34,35,36,39,40,41,42,44,45,46,47)/t20-,26-/m1/s1", "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O" }, { "compound_id": 2318597, "pref_name": "VCH-759", "inchikey": "SSERCMQZZYTNBY-UHFFFAOYSA-M", "inchi": "InChI=1S/C25H31NO4S.Na/c1-16-7-9-18(10-8-16)24(28)26(19-11-13-20(27)14-12-19)21-15-22(31-23(21)25(29)30)17-5-3-2-4-6-17;/h2-6,15-16,18-20,27H,7-14H2,1H3,(H,29,30);/q;+1/p-1", "smiles": "CC1CCC(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)[O-])C2CCC(O)CC2)CC1.[Na+]" }, { "compound_id": 2133602, "pref_name": "ARTICAINE", "inchikey": "QTGIAADRBBLJGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20N2O3S/c1-5-6-14-9(3)12(16)15-10-8(2)7-19-11(10)13(17)18-4/h7,9,14H,5-6H2,1-4H3,(H,15,16)", "smiles": "CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC" }, { "compound_id": 2322322, "pref_name": "UCB-1184197", "inchikey": "QCYAXXZCQKMTMO-QFIPXVFZSA-N", "inchi": "InChI=1S/C28H29BrN4O3/c1-2-36-27(35)22(33-24-23(29)25(34)28(24)12-4-3-5-13-28)16-18-6-8-20(9-7-18)32-26-21-17-30-14-10-19(21)11-15-31-26/h6-11,14-15,17,22,33H,2-5,12-13,16H2,1H3,(H,31,32)/t22-/m0/s1", "smiles": "CCOC(=O)[C@H](Cc1ccc(Nc2nccc3ccncc23)cc1)NC1=C(Br)C(=O)C12CCCCC2" }, { "compound_id": 2125497, "pref_name": "TRANDOLAPRIL", "inchikey": "VXFJYXUZANRPDJ-WTNASJBWSA-N", "inchi": "InChI=1S/C24H34N2O5/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29)/t16-,18+,19-,20-,21-/m0/s1", "smiles": "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21" }, { "compound_id": 2128623, "pref_name": "VAMOROLONE", "inchikey": "AJAMXPWEAPICIM-XCAPYKEYSA-N", "inchi": "InChI=1S/C23H30O3/c1-5-20(25)23(26)14(2)12-19-17-7-6-15-13-16(24)8-10-21(15,3)18(17)9-11-22(19,23)4/h8-10,13-14,17,19,26H,5-7,11-12H2,1-4H3/t14-,17-,19+,21+,22+,23+/m1/s1", "smiles": "CCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@@]21C" }, { "compound_id": 2125707, "pref_name": "AFIMOXIFENE", "inchikey": "TXUZVZSFRXZGTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3", "smiles": "CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1" }, { "compound_id": 2125161, "pref_name": "RIMEXOLONE", "inchikey": "QTTRZHGPGKRAFB-OOKHYKNYSA-N", "inchi": "InChI=1S/C24H34O3/c1-6-20(27)24(5)14(2)11-18-17-8-7-15-12-16(25)9-10-22(15,3)21(17)19(26)13-23(18,24)4/h9-10,12,14,17-19,21,26H,6-8,11,13H2,1-5H3/t14-,17+,18+,19+,21-,22+,23+,24-/m1/s1", "smiles": "CCC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C" }, { "compound_id": 2321528, "pref_name": "AK-106", "inchikey": "ULNYPYSSPODXCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H25N3O3/c1-29-24-8-7-19(12-20(24)15-28-29)22-10-16(6-9-25(30)31)11-23(27)26(22)32-21-13-17-4-2-3-5-18(17)14-21/h2-5,7-8,10-12,15,21H,6,9,13-14,27H2,1H3,(H,30,31)", "smiles": "Cn1ncc2cc(-c3cc(CCC(=O)O)cc(N)c3OC3Cc4ccccc4C3)ccc21" }, { "compound_id": 2320168, "pref_name": "BI-671800", "inchikey": "XEOSTBFUCNZKGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26F3N5O3/c1-32(2)22-19(14-21(34)35)23(33(3)4)31-20(30-22)13-15-5-11-18(12-6-15)29-24(36)16-7-9-17(10-8-16)25(26,27)28/h5-12H,13-14H2,1-4H3,(H,29,36)(H,34,35)", "smiles": "CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N(C)C)c1CC(=O)O" }, { "compound_id": 2323993, "pref_name": "MEPENZOLATE", "inchikey": "GKNPSSNBBWDAGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1", "smiles": "C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1" }, { "compound_id": 2124871, "pref_name": "OXYTETRACYCLINE", "inchikey": "IWVCMVBTMGNXQD-PXOLEDIWSA-N", "inchi": "InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1", "smiles": "CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12" }, { "compound_id": 2126473, "pref_name": "DIHYDROCODEINE", "inchikey": "RBOXVHNMENFORY-DNJOTXNNSA-N", "inchi": "InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1", "smiles": "COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314" }, { "compound_id": 2138177, "pref_name": "METABOLITE M1", "inchikey": "XLDBISPSZMTXRB-LCXINAFSSA-N", "inchi": "InChI=1S/C29H51N3O6/c1-18(2)21(13-20-9-10-24(33)26(14-20)38-12-8-11-37-7)15-23(30)25(34)16-22(19(3)4)27(35)32-17-29(5,6)28(31)36/h9-10,14,18-19,21-23,25,33-34H,8,11-13,15-17,30H2,1-7H3,(H2,31,36)(H,32,35)/t21-,22-,23-,25-/m0/s1", "smiles": "COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1O" }, { "compound_id": 2324143, "pref_name": "PIVAGABINE", "inchikey": "SRPNQDXRVRCTNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17NO3/c1-9(2,3)8(13)10-6-4-5-7(11)12/h4-6H2,1-3H3,(H,10,13)(H,11,12)", "smiles": "CC(C)(C)C(=O)NCCCC(=O)O" }, { "compound_id": 2127982, "pref_name": "RABEPRAZOLE", "inchikey": "YREYEVIYCVEVJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)", "smiles": "COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C" }, { "compound_id": 2124567, "pref_name": "MECLOCYCLINE SULFOSALICYLATE", "inchikey": "FYSVKUUNXYGFLA-CCHMMTNSSA-N", "inchi": "InChI=1S/C22H21ClN2O8.C7H6O6S/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h4-5,10,14-15,17,26,28-30,33H,1H2,2-3H3,(H2,24,32);1-3,8H,(H,9,10)(H,11,12,13)/t10-,14-,15+,17+,22+;/m1./s1", "smiles": "C=C1c2c(Cl)ccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12.O=C(O)c1cc(S(=O)(=O)O)ccc1O" }, { "compound_id": 2125510, "pref_name": "TREPROSTINIL", "inchikey": "PAJMKGZZBBTTOY-ZFORQUDYSA-N", "inchi": "InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/t16-,17-,18+,19-,21+/m0/s1", "smiles": "CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O" }, { "compound_id": 2319214, "pref_name": "ORM-13070", "inchikey": "VGIYMYGMVXPMKV-KRWDZBQOSA-N", "inchi": "InChI=1S/C20H25N3O3/c1-24-14-16-5-4-8-21-20(16)23-11-9-22(10-12-23)13-17-15-25-18-6-2-3-7-19(18)26-17/h2-8,17H,9-15H2,1H3/t17-/m0/s1", "smiles": "COCc1cccnc1N1CCN(C[C@H]2COc3ccccc3O2)CC1" }, { "compound_id": 2318922, "pref_name": "MIZOLASTINE", "inchikey": "PVLJETXTTWAYEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25FN6O/c1-29(23-26-13-10-22(32)28-23)19-11-14-30(15-12-19)24-27-20-4-2-3-5-21(20)31(24)16-17-6-8-18(25)9-7-17/h2-10,13,19H,11-12,14-16H2,1H3,(H,26,28,32)", "smiles": "CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1" }, { "compound_id": 2322360, "pref_name": "TTC-352", "inchikey": "UDBMVVLTKJMPCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13FO3S/c21-13-3-1-12(2-4-13)19-17-10-7-15(23)11-18(17)25-20(19)24-16-8-5-14(22)6-9-16/h1-11,22-23H", "smiles": "Oc1ccc(Oc2sc3cc(O)ccc3c2-c2ccc(F)cc2)cc1" }, { "compound_id": 2322293, "pref_name": "ZOPTARELIN DOXORUBICIN", "inchikey": "OOUACICUAVTCEC-LZHWUUGESA-N", "inchi": "InChI=1S/C91H117N19O26/c1-44(2)31-58(83(125)104-57(17-11-29-98-90(94)95)89(131)110-30-12-18-63(110)88(130)100-40-67(93)114)105-81(123)55(16-7-8-28-97-68(115)20-10-21-70(117)134-42-66(113)91(132)36-52-73(65(37-91)136-71-35-53(92)76(118)45(3)135-71)80(122)75-74(78(52)120)77(119)51-14-9-19-64(133-4)72(51)79(75)121)103-84(126)59(32-46-22-24-49(112)25-23-46)106-87(129)62(41-111)109-85(127)60(33-47-38-99-54-15-6-5-13-50(47)54)107-86(128)61(34-48-39-96-43-101-48)108-82(124)56-26-27-69(116)102-56/h5-6,9,13-15,19,22-25,38-39,43-45,53,55-63,65,71,76,99,111-112,118,120,122,132H,7-8,10-12,16-18,20-21,26-37,40-42,92H2,1-4H3,(H2,93,114)(H,96,101)(H,97,115)(H,100,130)(H,102,116)(H,103,126)(H,104,125)(H,105,123)(H,106,129)(H,107,128)(H,108,124)(H,109,127)(H4,94,95,98)/t45-,53-,55+,56-,57-,58-,59-,60-,61-,62-,63-,65-,71-,76+,91-/m0/s1", "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCC(=O)NCCCC[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1" }, { "compound_id": 2319868, "pref_name": "OLEANDRIN", "inchikey": "JLPDBLFIVFSOCC-XYXFTTADSA-N", "inchi": "InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20+,21-,22-,23+,24-,25-,27-,28-,29-,30-,31+,32-/m0/s1", "smiles": "CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)[C@@H](OC(C)=O)C[C@]5(O)[C@@H]4CC[C@@H]3C2)O[C@@H](C)[C@@H]1O" }, { "compound_id": 2125319, "pref_name": "SULFADIAZINE", "inchikey": "SEEPANYCNGTZFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)", "smiles": "Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1" }, { "compound_id": 2125327, "pref_name": "SULFAPHENAZOLE", "inchikey": "QWCJHSGMANYXCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2", "smiles": "Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1" }, { "compound_id": 2123264, "pref_name": "BUTORPHANOL TARTRATE", "inchikey": "GMTYREVWZXJPLF-SXWPHCFWSA-N", "inchi": "InChI=1S/C21H29NO2.C4H6O6/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15;5-1(3(7)8)2(6)4(9)10/h6-7,13,15,19,23-24H,1-5,8-12,14H2;1-2,5-6H,(H,7,8)(H,9,10)/t19-,20+,21-;/m1./s1", "smiles": "O=C(O)C(O)C(O)C(=O)O.Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3" }, { "compound_id": 2126567, "pref_name": "ELVUCITABINE", "inchikey": "HSBKFSPNDWWPSL-VDTYLAMSSA-N", "inchi": "InChI=1S/C9H10FN3O3/c10-6-3-13(9(15)12-8(6)11)7-2-1-5(4-14)16-7/h1-3,5,7,14H,4H2,(H2,11,12,15)/t5-,7+/m1/s1", "smiles": "Nc1nc(=O)n([C@@H]2C=C[C@H](CO)O2)cc1F" }, { "compound_id": 2319963, "pref_name": "RADIUM", "inchikey": "HCWPIIXVSYCSAN-UHFFFAOYSA-N", "inchi": "InChI=1S/Ra", "smiles": "[Ra]" }, { "compound_id": 2324514, "pref_name": "VAROGLUTAMSTAT", "inchikey": "XHIKZWOEFZENIX-GOSISDBHSA-N", "inchi": "InChI=1S/C19H20N4O2/c1-2-9-25-15-6-3-13(4-7-15)18-11-20-19(24)23(18)14-5-8-16-17(10-14)22-12-21-16/h3-8,10,12,18H,2,9,11H2,1H3,(H,20,24)(H,21,22)/t18-/m1/s1", "smiles": "CCCOc1ccc([C@H]2CNC(=O)N2c2ccc3nc[nH]c3c2)cc1" }, { "compound_id": 2138214, "pref_name": "(S)-2-((1-(5-(4-FLUOROPHENYL)-2-METHYLTHIAZOLE-4-CARBONYL)PIPERIDIN-2-YL)METHYL)-5-HYDROXYISOQUINOLIN-1(2H)-ONE", "inchikey": "GKLCFHOWTGKAFS-IBGZPJMESA-N", "inchi": "InChI=1S/C26H24FN3O3S/c1-16-28-23(24(34-16)17-8-10-18(27)11-9-17)26(33)30-13-3-2-5-19(30)15-29-14-12-20-21(25(29)32)6-4-7-22(20)31/h4,6-12,14,19,31H,2-3,5,13,15H2,1H3/t19-/m0/s1", "smiles": "Cc1nc(C(=O)N2CCCC[C@H]2Cn2ccc3c(O)cccc3c2=O)c(-c2ccc(F)cc2)s1" }, { "compound_id": 2123497, "pref_name": "CLOFIBRATE", "inchikey": "KNHUKKLJHYUCFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3", "smiles": "CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1" }, { "compound_id": 2324107, "pref_name": "POSENACAFTOR", "inchikey": "QUDOHCFOJCNKPK-QGZVFWFLSA-N", "inchi": "InChI=1S/C27H27NO5/c1-15-8-9-23(32-17(3)18-10-12-31-13-11-18)24-20(27(29)30)14-21(28-25(15)24)26-16(2)19-6-4-5-7-22(19)33-26/h4-9,14,17-18H,10-13H2,1-3H3,(H,29,30)/t17-/m1/s1", "smiles": "Cc1c(-c2cc(C(=O)O)c3c(O[C@H](C)C4CCOCC4)ccc(C)c3n2)oc2ccccc12" }, { "compound_id": 2127241, "pref_name": "LORCASERIN", "inchikey": "XTTZERNUQAFMOF-QMMMGPOBSA-N", "inchi": "InChI=1S/C11H14ClN/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9/h2-3,6,8,13H,4-5,7H2,1H3/t8-/m0/s1", "smiles": "C[C@H]1CNCCc2ccc(Cl)cc21" }, { "compound_id": 2319942, "pref_name": "TETRAHYDROZOLINE", "inchikey": "BYJAVTDNIXVSPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13/h1-2,4,6,12H,3,5,7-9H2,(H,14,15)", "smiles": "c1ccc2c(c1)CCCC2C1=NCCN1" }, { "compound_id": 2126546, "pref_name": "EFLORNITHINE", "inchikey": "VLCYCQAOQCDTCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)", "smiles": "NCCCC(N)(C(=O)O)C(F)F" }, { "compound_id": 2130362, "pref_name": "CALCIUM SULFATE", "inchikey": "OSGAYBCDTDRGGQ-UHFFFAOYSA-L", "inchi": "InChI=1S/Ca.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2", "smiles": "O=S(=O)([O-])[O-].[Ca+2]" }, { "compound_id": 2125495, "pref_name": "TRAMADOL HYDROCHLORIDE", "inchikey": "PPKXEPBICJTCRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25NO2.ClH/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3;/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3;1H", "smiles": "COc1cccc(C2(O)CCCCC2CN(C)C)c1.Cl" }, { "compound_id": 2125042, "pref_name": "PRAVASTATIN SODIUM", "inchikey": "VWBQYTRBTXKKOG-IYNICTALSA-M", "inchi": "InChI=1S/C23H36O7.Na/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28;/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28);/q;+1/p-1/t13-,14-,16+,17+,18+,19-,20-,22-;/m0./s1", "smiles": "CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21.[Na+]" }, { "compound_id": 2320752, "pref_name": "NAFTIFINE", "inchikey": "OZGNYLLQHRPOBR-DHZHZOJOSA-N", "inchi": "InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/b11-8+", "smiles": "CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12" }, { "compound_id": 2128345, "pref_name": "TALAROZOLE", "inchikey": "SNFYYXUGUBUECJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23N5S/c1-3-15(4-2)20(26-14-22-13-23-26)16-9-11-17(12-10-16)24-21-25-18-7-5-6-8-19(18)27-21/h5-15,20H,3-4H2,1-2H3,(H,24,25)", "smiles": "CCC(CC)C(c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1" }, { "compound_id": 2125187, "pref_name": "ROSUVASTATIN CALCIUM", "inchikey": "LALFOYNTGMUKGG-BGRFNVSISA-L", "inchi": "InChI=1S/2C22H28FN3O6S.Ca/c2*1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32;/h2*5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30);/q;;+2/p-2/b2*10-9+;/t2*16-,17-;/m11./s1", "smiles": "CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Ca+2]" }, { "compound_id": 2137833, "pref_name": "SULFATE CONJUGATE OF ACETAMINOPHEN", "inchikey": "IGTYILLPRJOVFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO5S/c1-6(10)9-7-2-4-8(5-3-7)14-15(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13)", "smiles": "CC(=O)Nc1ccc(OS(=O)(=O)O)cc1" }, { "compound_id": 2123861, "pref_name": "ERLOTINIB HYDROCHLORIDE", "inchikey": "GTTBEUCJPZQMDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N3O4.ClH/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22;/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25);1H", "smiles": "C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.Cl" }, { "compound_id": 2138190, "pref_name": "N4-ACETYLSULFIXOAZOLE", "inchikey": "LPIKQBOLCCVSJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N3O5S/c1-7-8(2)14-20-11(7)15-21(18,19)10-5-3-9(4-6-10)13-12(16)17/h3-6,13,15H,1-2H3,(H,16,17)", "smiles": "Cc1noc(NS(=O)(=O)c2ccc(NC(=O)O)cc2)c1C" }, { "compound_id": 2324044, "pref_name": "FOSLEVODOPA", "inchikey": "YNDMEEULGSTYJT-LURJTMIESA-N", "inchi": "InChI=1S/C9H12NO7P/c10-6(9(12)13)3-5-1-2-8(7(11)4-5)17-18(14,15)16/h1-2,4,6,11H,3,10H2,(H,12,13)(H2,14,15,16)/t6-/m0/s1", "smiles": "N[C@@H](Cc1ccc(OP(=O)(O)O)c(O)c1)C(=O)O" }, { "compound_id": 2125330, "pref_name": "SULFINPYRAZONE", "inchikey": "MBGGBVCUIVRRBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2", "smiles": "O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1" }, { "compound_id": 2127934, "pref_name": "PROPYLENE GLYCOL", "inchikey": "DNIAPMSPPWPWGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3", "smiles": "CC(O)CO" }, { "compound_id": 2125770, "pref_name": "AMINOPTERIN", "inchikey": "TVZGACDUOSZQKY-LBPRGKRZSA-N", "inchi": "InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t12-/m0/s1", "smiles": "Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1" }, { "compound_id": 2320331, "pref_name": "BROMOPRIDE", "inchikey": "GIYAQDDTCWHPPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22BrN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)", "smiles": "CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC" }, { "compound_id": 2137976, "pref_name": "10-HYDROXY WARFARIN", "inchikey": "BPZSPAZBZFZZBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16O5/c1-11(20)17(21)15(12-7-3-2-4-8-12)16-18(22)13-9-5-6-10-14(13)24-19(16)23/h2-10,15,17,21-22H,1H3", "smiles": "CC(=O)C(O)C(c1ccccc1)c1c(O)c2ccccc2oc1=O" }, { "compound_id": 2323790, "pref_name": "ALATROFLOXACIN", "inchikey": "UUZPPAMZDFLUHD-VUJLHGSVSA-N", "inchi": "InChI=1S/C26H25F3N6O5/c1-10(30)24(37)31-11(2)25(38)32-20-14-7-34(8-15(14)20)23-18(29)6-13-21(36)16(26(39)40)9-35(22(13)33-23)19-4-3-12(27)5-17(19)28/h3-6,9-11,14-15,20H,7-8,30H2,1-2H3,(H,31,37)(H,32,38)(H,39,40)/t10-,11-,14-,15+,20+/m0/s1", "smiles": "C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H]1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]21" }, { "compound_id": 2321609, "pref_name": "GESTRINONE", "inchikey": "BJJXHLWLUDYTGC-ANULTFPQSA-N", "inchi": "InChI=1S/C21H24O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,9,11,13,18-19,23H,3,5-8,10,12H2,1H3/t18-,19+,20+,21+/m1/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC" }, { "compound_id": 2126577, "pref_name": "EMIXUSTAT", "inchikey": "WJIGGYYSZBWCGC-MRXNPFEDSA-N", "inchi": "InChI=1S/C16H25NO2/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2/t16-/m1/s1", "smiles": "NCC[C@@H](O)c1cccc(OCC2CCCCC2)c1" }, { "compound_id": 2124650, "pref_name": "METHYLPREDNISOLONE SODIUM SUCCINATE", "inchikey": "FQISKWAFAHGMGT-SGJOWKDISA-M", "inchi": "InChI=1S/C26H34O8.Na/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24;/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31);/q;+1/p-1/t14-,16-,17-,19-,23+,24-,25-,26-;/m0./s1", "smiles": "C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(=O)CCC(=O)[O-])[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12.[Na+]" }, { "compound_id": 2322118, "pref_name": "AMBUTONIUM", "inchikey": "KFZMXOLSYABOSE-UHFFFAOYSA-O", "inchi": "InChI=1S/C20H26N2O/c1-4-22(2,3)16-15-20(19(21)23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,4,15-16H2,1-3H3,(H-,21,23)/p+1", "smiles": "CC[N+](C)(C)CCC(C(N)=O)(c1ccccc1)c1ccccc1" }, { "compound_id": 2128496, "pref_name": "TOFIMILAST", "inchikey": "DHCOPPHTVOXDKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N5S/c1-2-14-13-9-10-22-17(15-8-5-11-24-15)19-20-18(22)16(13)23(21-14)12-6-3-4-7-12/h5,8,11-12H,2-4,6-7,9-10H2,1H3", "smiles": "CCc1nn(C2CCCC2)c2c1CCn1c(-c3cccs3)nnc1-2" }, { "compound_id": 2324913, "pref_name": "AFP-464 FREE SALT", "inchikey": "PRXJGLUMVDSFAU-HNNXBMFYSA-N", "inchi": "InChI=1S/C24H27F3N4O3/c1-12-20(26)22(30)19-17(32)11-18(34-23(19)21(12)27)13-7-8-16(14(25)10-13)31-24(33)15(29)6-4-2-3-5-9-28/h7-8,10-11,15H,2-6,9,28-30H2,1H3,(H,31,33)/t15-/m0/s1", "smiles": "Cc1c(F)c(N)c2c(=O)cc(-c3ccc(NC(=O)[C@@H](N)CCCCCCN)c(F)c3)oc2c1F" }, { "compound_id": 2321342, "pref_name": "PACLITAXEL DOCOSAHEXAENOIC ACID", "inchikey": "LRCZQSDQZJBHAF-PUBGEWHCSA-N", "inchi": "InChI=1S/C69H81NO15/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35-42-55(74)83-59(57(49-36-29-26-30-37-49)70-63(76)50-38-31-27-32-39-50)65(78)82-52-44-69(79)62(84-64(77)51-40-33-28-34-41-51)60-67(7,53(73)43-54-68(60,45-80-54)85-48(4)72)61(75)58(81-47(3)71)56(46(52)2)66(69,5)6/h9-10,12-13,15-16,18-19,21-22,24-34,36-41,52-54,57-60,62,73,79H,8,11,14,17,20,23,35,42-45H2,1-7H3,(H,70,76)/b10-9-,13-12-,16-15-,19-18-,22-21-,25-24-/t52-,53-,54+,57-,58+,59+,60-,62-,67+,68-,69+/m0/s1", "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@]13OC(C)=O)[C@@H](NC(=O)c1ccccc1)c1ccccc1" }, { "compound_id": 2128640, "pref_name": "VECURONIUM", "inchikey": "BGSZAXLLHYERSY-XQIGCQGXSA-N", "inchi": "InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1", "smiles": "CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1" }, { "compound_id": 2125627, "pref_name": "ZIPRASIDONE HYDROCHLORIDE", "inchikey": "ZCBZSCBNOOIHFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21ClN4OS.ClH.H2O/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21;;/h1-4,11,13H,5-10,12H2,(H,23,27);1H;1H2", "smiles": "Cl.O.O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1" }, { "compound_id": 2127764, "pref_name": "PF-03654746", "inchikey": "SXMBKHYDZOCBMT-PPUGGXLSSA-N", "inchi": "InChI=1S/C18H24F2N2O/c1-2-21-17(23)14-10-18(20,11-14)15-6-5-13(16(19)9-15)12-22-7-3-4-8-22/h5-6,9,14H,2-4,7-8,10-12H2,1H3,(H,21,23)/t14-,18-", "smiles": "CCNC(=O)[C@H]1C[C@@](F)(c2ccc(CN3CCCC3)c(F)c2)C1" }, { "compound_id": 2324591, "pref_name": "FOSCICLOPIROX", "inchikey": "NTKBXPWLNROYPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20NO6P/c1-10-7-12(11-5-3-2-4-6-11)14(13(15)8-10)19-9-20-21(16,17)18/h7-8,11H,2-6,9H2,1H3,(H2,16,17,18)", "smiles": "Cc1cc(C2CCCCC2)n(OCOP(=O)(O)O)c(=O)c1" }, { "compound_id": 2125005, "pref_name": "PODOFILOX", "inchikey": "YJGVMLPVUAXIQN-XVVDYKMHSA-N", "inchi": "InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1", "smiles": "COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC" }, { "compound_id": 2319389, "pref_name": "TICARCILLIN MONOSODIUM", "inchikey": "BVGLWBKHBMAPKY-QBGWIPKPSA-M", "inchi": "InChI=1S/C15H16N2O6S2.Na.H2O/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6;;/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23);;1H2/q;+1;/p-1/t7-,8-,9+,12-;;/m1../s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)[O-].O.[Na+]" }, { "compound_id": 2134215, "pref_name": "TOPOTECAN", "inchikey": "UCFGDBYHRUNTLO-QHCPKHFHSA-N", "inchi": "InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1", "smiles": "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1" }, { "compound_id": 2126127, "pref_name": "CANGRELOR TETRASODIUM", "inchikey": "COWWROCHWNGJHQ-OPKBHZIBSA-J", "inchi": "InChI=1S/C17H25Cl2F3N5O12P3S2.4Na/c1-43-5-3-23-12-9-13(26-15(25-12)44-4-2-16(20,21)22)27(7-24-9)14-11(29)10(28)8(38-14)6-37-42(35,36)39-41(33,34)17(18,19)40(30,31)32;;;;/h7-8,10-11,14,28-29H,2-6H2,1H3,(H,33,34)(H,35,36)(H,23,25,26)(H2,30,31,32);;;;/q;4*+1/p-4/t8-,10-,11-,14-;;;;/m1..../s1", "smiles": "CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]" }, { "compound_id": 2321990, "pref_name": "VOXTALISIB", "inchikey": "RGHYDLZMTYDBDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N6O/c1-3-19-11-8(7(2)16-13(14)17-11)6-9(12(19)20)10-4-5-15-18-10/h4-6H,3H2,1-2H3,(H,15,18)(H2,14,16,17)", "smiles": "CCn1c(=O)c(-c2cc[nH]n2)cc2c(C)nc(N)nc21" }, { "compound_id": 2133034, "pref_name": "FLUORIDE", "inchikey": "KRHYYFGTRYWZRS-UHFFFAOYSA-N", "inchi": "InChI=1S/FH/h1H", "smiles": "F" }, { "compound_id": 2126606, "pref_name": "EPALRESTAT", "inchikey": "CHNUOJQWGUIOLD-NFZZJPOKSA-N", "inchi": "InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8-", "smiles": "CC(/C=C1\\SC(=S)N(CC(=O)O)C1=O)=C\\c1ccccc1" }, { "compound_id": 2321689, "pref_name": "ENBUCRILATE", "inchikey": "JJJFUHOGVZWXNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO2/c1-3-4-5-11-8(10)7(2)6-9/h2-5H2,1H3", "smiles": "C=C(C#N)C(=O)OCCCC" }, { "compound_id": 2138076, "pref_name": "6-THIOGUANYLIC ACID", "inchikey": "BPZXYEUJBFHASJ-UUOKFMHZSA-N", "inchi": "InChI=1S/C10H14N5O7PS/c11-10-13-7-4(8(24)14-10)12-2-15(7)9-6(17)5(16)3(22-9)1-21-23(18,19)20/h2-3,5-6,9,16-17H,1H2,(H2,18,19,20)(H3,11,13,14,24)/t3-,5-,6-,9-/m1/s1", "smiles": "Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=S)[nH]1" }, { "compound_id": 2321477, "pref_name": "AG-13958", "inchikey": "JXSVVZKPEDIRTN-DHZHZOJOSA-N", "inchi": "InChI=1S/C26H22FN7O/c1-16-13-25(34(2)33-16)26(35)30-24-15-19(7-10-21(24)27)29-18-6-9-20-22(31-32-23(20)14-18)11-8-17-5-3-4-12-28-17/h3-15,29H,1-2H3,(H,30,35)(H,31,32)/b11-8+", "smiles": "Cc1cc(C(=O)Nc2cc(Nc3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)ccc2F)n(C)n1" }, { "compound_id": 2129570, "pref_name": "CODEINE", "inchikey": "OROGSEYTTFOCAN-DNJOTXNNSA-N", "inchi": "InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1", "smiles": "COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314" }, { "compound_id": 2124361, "pref_name": "IPODATE CALCIUM", "inchikey": "HVZGHKKROPCBDE-HZIJXFFPSA-L", "inchi": "InChI=1S/2C12H13I3N2O2.Ca/c2*1-17(2)6-16-12-9(14)5-8(13)7(11(12)15)3-4-10(18)19;/h2*5-6H,3-4H2,1-2H3,(H,18,19);/q;;+2/p-2/b2*16-6+;", "smiles": "CN(C)/C=N/c1c(I)cc(I)c(CCC(=O)[O-])c1I.CN(C)/C=N/c1c(I)cc(I)c(CCC(=O)[O-])c1I.[Ca+2]" }, { "compound_id": 2123203, "pref_name": "BIMATOPROST", "inchikey": "AQOKCDNYWBIDND-FTOWTWDKSA-N", "inchi": "InChI=1S/C25H37NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,16-17,20-24,27-29H,2,4,9,12-15,18H2,1H3,(H,26,30)/b8-3-,17-16+/t20-,21+,22+,23-,24+/m0/s1", "smiles": "CCNC(=O)CCC/C=C\\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccccc1" }, { "compound_id": 2321390, "pref_name": "LY-2886721", "inchikey": "NIDRNVHMMDAAIK-YPMLDQLKSA-N", "inchi": "InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1", "smiles": "NC1=N[C@@]2(c3cc(NC(=O)c4ccc(F)cn4)ccc3F)COC[C@H]2CS1" }, { "compound_id": 2126282, "pref_name": "CLIOQUINOL", "inchikey": "QCDFBFJGMNKBDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H", "smiles": "Oc1c(I)cc(Cl)c2cccnc12" }, { "compound_id": 2320622, "pref_name": "SCH-486757", "inchikey": "MQWMHMZNBGQNMT-XHNJZIHCSA-N", "inchi": "InChI=1S/C24H23Cl2N3O/c25-20-8-3-1-6-18(20)22(19-7-2-4-9-21(19)26)29-16-10-11-17(29)15-24(30,14-16)23-27-12-5-13-28-23/h1-9,12-13,16-17,22,30H,10-11,14-15H2/t16-,17+,24-", "smiles": "O[C@@]1(c2ncccn2)C[C@@H]2CC[C@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl" }, { "compound_id": 2125317, "pref_name": "SULFACETAMIDE SODIUM", "inchikey": "PQMSFAORUFMASU-UHFFFAOYSA-M", "inchi": "InChI=1S/C8H10N2O3S.Na/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8;/h2-5H,9H2,1H3,(H,10,11);/q;+1/p-1", "smiles": "CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1.[Na+]" }, { "compound_id": 2125189, "pref_name": "ROTIGOTINE", "inchikey": "KFQYTPMOWPVWEJ-INIZCTEOSA-N", "inchi": "InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/t16-/m0/s1", "smiles": "CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1" }, { "compound_id": 2318914, "pref_name": "LOTAMILAST", "inchikey": "BBTFKAOFCSOZMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24N4O5/c1-27-26-29-20-14-22(34-3)21(33-2)13-19(20)23(30-26)17-6-5-7-18(12-17)28-24(31)15-8-10-16(11-9-15)25(32)35-4/h5-14H,1-4H3,(H,28,31)(H,27,29,30)", "smiles": "CNc1nc(-c2cccc(NC(=O)c3ccc(C(=O)OC)cc3)c2)c2cc(OC)c(OC)cc2n1" }, { "compound_id": 2319594, "pref_name": "RIVOCERANIB MESYLATE", "inchikey": "FYJROXRIVQPKRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23N5O.CH4O3S/c25-17-24(11-1-2-12-24)19-5-7-20(8-6-19)29-23(30)21-4-3-13-27-22(21)28-16-18-9-14-26-15-10-18;1-5(2,3)4/h3-10,13-15H,1-2,11-12,16H2,(H,27,28)(H,29,30);1H3,(H,2,3,4)", "smiles": "CS(=O)(=O)O.N#CC1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CCCC1" }, { "compound_id": 2320122, "pref_name": "PRAMOXINE", "inchikey": "DQKXQSGTHWVTAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3", "smiles": "CCCCOc1ccc(OCCCN2CCOCC2)cc1" }, { "compound_id": 2138091, "pref_name": "SALICYLIC ACID", "inchikey": "YGSDEFSMJLZEOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)", "smiles": "O=C(O)c1ccccc1O" }, { "compound_id": 2321440, "pref_name": "GSK-1004723", "inchikey": "YANGEESWIGIKOP-UUWRZZSWSA-N", "inchi": "InChI=1S/C39H49ClN4O2/c40-33-19-15-32(16-20-33)29-38-36-13-3-4-14-37(36)39(45)44(41-38)30-34-12-9-27-43(34)26-8-5-11-31-17-21-35(22-18-31)46-28-10-25-42-23-6-1-2-7-24-42/h3-4,13-22,34H,1-2,5-12,23-30H2/t34-/m1/s1", "smiles": "O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C[C@H]1CCCN1CCCCc1ccc(OCCCN2CCCCCC2)cc1" }, { "compound_id": 2124012, "pref_name": "FLUNISOLIDE", "inchikey": "XSFJVAJPIHIPKU-XWCQMRHXSA-N", "inchi": "InChI=1S/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1", "smiles": "CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1" }, { "compound_id": 2138155, "pref_name": "PHOSPHORAMIDE MUSTARD", "inchikey": "RJXQSIKBGKVNRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11Cl2N2O2P/c5-1-3-8(4-2-6)11(7,9)10/h1-4H2,(H3,7,9,10)", "smiles": "NP(=O)(O)N(CCCl)CCCl" }, { "compound_id": 2323918, "pref_name": "BRENSOCATIB", "inchikey": "AEXFXNFMSAAELR-RXVVDRJESA-N", "inchi": "InChI=1S/C23H24N4O4/c1-27-19-12-17(7-8-20(19)31-23(27)29)16-5-3-15(4-6-16)11-18(13-24)26-22(28)21-14-25-9-2-10-30-21/h3-8,12,18,21,25H,2,9-11,14H2,1H3,(H,26,28)/t18-,21-/m0/s1", "smiles": "Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCCCO4)cc3)cc21" }, { "compound_id": 2123590, "pref_name": "DAPSONE", "inchikey": "MQJKPEGWNLWLTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2", "smiles": "Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1" }, { "compound_id": 2318572, "pref_name": "CEPHAPIRIN", "inchikey": "UQLLWWBDSUHNEB-CZUORRHYSA-N", "inchi": "InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/t13-,16-/m1/s1", "smiles": "CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1" }, { "compound_id": 2138290, "pref_name": "DAUNORUBICINOL", "inchikey": "HJEZFVLKJYFNQW-FKKRWUELSA-N", "inchi": "InChI=1S/C27H31NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10-11,14,16-17,22,29-30,32,34-35H,7-9,28H2,1-3H3/t10-,11?,14-,16-,17-,22+,27-/m0/s1", "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1" }, { "compound_id": 2319201, "pref_name": "IOXAGLIC ACID", "inchikey": "TYYBFXNZMFNZJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21I6N5O8/c1-7(37)35(3)20-17(29)10(21(39)31-2)13(25)11(18(20)30)23(41)33-6-8(38)34-19-15(27)9(22(40)32-4-5-36)14(26)12(16(19)28)24(42)43/h36H,4-6H2,1-3H3,(H,31,39)(H,32,40)(H,33,41)(H,34,38)(H,42,43)", "smiles": "CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I" }, { "compound_id": 2320443, "pref_name": "PIPERIDOLATE HYDROCHLORIDE", "inchikey": "RBGWCEWDAHDPEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25NO2.ClH/c1-2-22-15-9-14-19(16-22)24-21(23)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18;/h3-8,10-13,19-20H,2,9,14-16H2,1H3;1H", "smiles": "CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1.Cl" }, { "compound_id": 2320219, "pref_name": "S-1360", "inchikey": "HFHDGHOGHWXXDT-ZSOIEALJSA-N", "inchi": "InChI=1S/C16H12FN3O3/c17-11-3-1-10(2-4-11)7-12-5-6-15(23-12)13(21)8-14(22)16-18-9-19-20-16/h1-6,8-9,22H,7H2,(H,18,19,20)/b14-8-", "smiles": "O=C(/C=C(\\O)c1nc[nH]n1)c1ccc(Cc2ccc(F)cc2)o1" }, { "compound_id": 2323777, "pref_name": "NALMEFENE HYDROCHLORIDE", "inchikey": "GYWMRGWFQPSQLK-OPHZJPRHSA-N", "inchi": "InChI=1S/C21H25NO3.ClH/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13;/h4-5,13,16,19,23-24H,1-3,6-11H2;1H/t16-,19+,20+,21-;/m1./s1", "smiles": "C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl" }, { "compound_id": 2123342, "pref_name": "CARVEDILOL PHOSPHATE", "inchikey": "XCPXNPBILMXKNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26N2O4.H3O4P/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20;1-5(2,3)4/h2-12,17,25-27H,13-16H2,1H3;(H3,1,2,3,4)", "smiles": "COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12.O=P(O)(O)O" }, { "compound_id": 2322084, "pref_name": "MK-8033", "inchikey": "VMJFTOSOFDEKTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21N5O3S/c1-30-15-20(13-28-30)19-11-23-24(27-12-19)8-7-18-6-5-17(10-22(18)25(23)31)16-34(32,33)29-14-21-4-2-3-9-26-21/h2-13,15,29H,14,16H2,1H3", "smiles": "Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5ccccn5)cc4c(=O)c3c2)cn1" }, { "compound_id": 2319628, "pref_name": "TOLNAFTATE", "inchikey": "FUSNMLFNXJSCDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3", "smiles": "Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1" }, { "compound_id": 2320674, "pref_name": "ACALISIB", "inchikey": "DOCINCLJNAXZQF-LBPRGKRZSA-N", "inchi": "InChI=1S/C21H16FN7O/c1-12(27-19-17-18(24-10-23-17)25-11-26-19)20-28-16-8-7-13(22)9-15(16)21(30)29(20)14-5-3-2-4-6-14/h2-12H,1H3,(H2,23,24,25,26,27)/t12-/m0/s1", "smiles": "C[C@H](Nc1ncnc2[nH]cnc12)c1nc2ccc(F)cc2c(=O)n1-c1ccccc1" }, { "compound_id": 2127594, "pref_name": "OLICERIDINE", "inchikey": "DMNOVGJWPASQDL-OAQYLSRUSA-N", "inchi": "InChI=1S/C22H30N2O2S/c1-25-18-7-15-27-19(18)16-23-13-10-21(20-6-2-5-12-24-20)11-14-26-22(17-21)8-3-4-9-22/h2,5-7,12,15,23H,3-4,8-11,13-14,16-17H2,1H3/t21-/m1/s1", "smiles": "COc1ccsc1CNCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1" }, { "compound_id": 2123774, "pref_name": "DULOXETINE HYDROCHLORIDE", "inchikey": "BFFSMCNJSOPUAY-LMOVPXPDSA-N", "inchi": "InChI=1S/C18H19NOS.ClH/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16;/h2-10,13,17,19H,11-12H2,1H3;1H/t17-;/m0./s1", "smiles": "CNCC[C@H](Oc1cccc2ccccc12)c1cccs1.Cl" }, { "compound_id": 2322163, "pref_name": "METHAPYRILENE FUMARATE", "inchikey": "OLGIEIJNOQGBSS-VQYXCCSOSA-N", "inchi": "InChI=1S/2C14H19N3S.3C4H4O4/c2*1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14;3*5-3(6)1-2-4(7)8/h2*3-8,11H,9-10,12H2,1-2H3;3*1-2H,(H,5,6)(H,7,8)/b;;3*2-1+", "smiles": "CN(C)CCN(Cc1cccs1)c1ccccn1.CN(C)CCN(Cc1cccs1)c1ccccn1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O" }, { "compound_id": 2320183, "pref_name": "HYDROCORTAMATE", "inchikey": "FWFVLWGEFDIZMJ-FOMYWIRZSA-N", "inchi": "InChI=1S/C27H41NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1", "smiles": "CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C" }, { "compound_id": 2319551, "pref_name": "ZINC OXIDE", "inchikey": "RNWHGQJWIACOKP-UHFFFAOYSA-N", "inchi": "InChI=1S/O.Zn/q-2;+2", "smiles": "[O-2].[Zn+2]" }, { "compound_id": 2137751, "pref_name": "(2S,3S,4S,5R,6R)-6-((R)-2-(4-(2-(2-AMINOTHIAZOL-4-YL)ACETAMIDO)PHENETHYLAMINO)-1-PHENYLETHOXY)-3,4,5-TRIHYDROXYTETRAHYDRO-2H-PYRAN-2-CARBOXYLIC ACID", "inchikey": "SKLQDOWMJNKLOR-JBWRIQTRSA-N", "inchi": "InChI=1S/C27H32N4O8S/c28-27-31-18(14-40-27)12-20(32)30-17-8-6-15(7-9-17)10-11-29-13-19(16-4-2-1-3-5-16)38-26-23(35)21(33)22(34)24(39-26)25(36)37/h1-9,14,19,21-24,26,29,33-35H,10-13H2,(H2,28,31)(H,30,32)(H,36,37)/t19-,21-,22-,23+,24-,26+/m0/s1", "smiles": "Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c3ccccc3)cc2)cs1" }, { "compound_id": 2324621, "pref_name": "PROCAINE BENZYLPENICILLIN", "inchikey": "WHRVRSCEWKLAHX-LQDWTQKMSA-N", "inchi": "InChI=1S/C16H18N2O4S.C13H20N2O2/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);5-8H,3-4,9-10,14H2,1-2H3/t11-,12+,14-;/m1./s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.CCN(CC)CCOC(=O)c1ccc(N)cc1" }, { "compound_id": 2318770, "pref_name": "DURLOBACTAM", "inchikey": "BISPBXFUKNXOQY-RITPCOANSA-N", "inchi": "InChI=1S/C8H11N3O6S/c1-4-2-5-3-10(6(4)7(9)12)8(13)11(5)17-18(14,15)16/h2,5-6H,3H2,1H3,(H2,9,12)(H,14,15,16)/t5-,6+/m1/s1", "smiles": "CC1=C[C@@H]2CN(C(=O)N2OS(=O)(=O)O)[C@@H]1C(N)=O" }, { "compound_id": 2132187, "pref_name": "BENAZEPRIL", "inchikey": "XPCFTKFZXHTYIP-PMACEKPBSA-N", "inchi": "InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/t19-,20-/m0/s1", "smiles": "CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O" }, { "compound_id": 2123041, "pref_name": "ARGININE HYDROCHLORIDE", "inchikey": "KWTQSFXGGICVPE-WCCKRBBISA-N", "inchi": "InChI=1S/C6H14N4O2.ClH/c7-4(5(11)12)2-1-3-10-6(8)9;/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);1H/t4-;/m0./s1", "smiles": "Cl.N=C(N)NCCC[C@H](N)C(=O)O" }, { "compound_id": 2324944, "pref_name": "ONZIGOLIDE", "inchikey": "WLBJBODHTIKYSL-JFPOTJHNSA-N", "inchi": "InChI=1S/C86H116N16O12S4/c1-5-30-101-41-51(32-60-58-17-14-22-64-76(58)54(39-91-64)36-72(60)101)43-115-47-74(105)89-29-13-11-21-66(93-75(106)48-116-44-52-33-61-59-18-15-23-65-77(59)55(40-92-65)37-73(61)102(42-52)31-6-2)81(109)99-70-45-117-118-46-71(86(114)100-78(49(4)103)79(88)107)98-80(108)62(7-3)94-82(110)67(20-10-12-28-87)95-84(112)69(35-53-38-90-63-19-9-8-16-57(53)63)97-83(111)68(96-85(70)113)34-50-24-26-56(104)27-25-50/h8-9,14-19,22-27,38-40,49,51-52,60-62,66-73,78,90-92,103-104H,5-7,10-13,20-21,28-37,41-48,87H2,1-4H3,(H2,88,107)(H,89,105)(H,93,106)(H,94,110)(H,95,112)(H,96,113)(H,97,111)(H,98,108)(H,99,109)(H,100,114)/t49-,51-,52-,60-,61-,62+,66-,67+,68+,69-,70+,71+,72-,73-,78+/m1/s1", "smiles": "CCCN1C[C@H](CSCC(=O)NCCCC[C@@H](NC(=O)CSC[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(CCC)C2)C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](CC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21" }, { "compound_id": 2319886, "pref_name": "JNJ-49095397", "inchikey": "RTDCVLCTBQDLBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H36N6O4/c1-22-10-12-24(13-11-22)40-31(19-29(39-40)34(2,3)4)38-33(42)36-27-14-15-28(26-9-7-6-8-25(26)27)44-20-23-16-17-35-30(18-23)37-32(41)21-43-5/h6-19H,20-21H2,1-5H3,(H,35,37,41)(H2,36,38,42)", "smiles": "COCC(=O)Nc1cc(COc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1" }, { "compound_id": 2124463, "pref_name": "LEVOBUNOLOL HYDROCHLORIDE", "inchikey": "DNTDOBSIBZKFCP-YDALLXLXSA-N", "inchi": "InChI=1S/C17H25NO3.ClH/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20;/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3;1H/t12-;/m0./s1", "smiles": "CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O.Cl" }, { "compound_id": 2324903, "pref_name": "O-(2-FLUOROETHYL)-L-TYROSINE F-18", "inchikey": "QZZYPHBVOQMBAT-LRAGLOQXSA-N", "inchi": "InChI=1S/C11H14FNO3/c12-5-6-16-9-3-1-8(2-4-9)7-10(13)11(14)15/h1-4,10H,5-7,13H2,(H,14,15)/t10-/m0/s1/i12-1", "smiles": "N[C@@H](Cc1ccc(OCC[18F])cc1)C(=O)O" }, { "compound_id": 2320523, "pref_name": "MEPTAZINOL HYDROCHLORIDE", "inchikey": "MPJUSISYVXABBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23NO.ClH/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13;/h6-8,11,17H,3-5,9-10,12H2,1-2H3;1H", "smiles": "CCC1(c2cccc(O)c2)CCCCN(C)C1.Cl" }, { "compound_id": 2126765, "pref_name": "FORETINIB", "inchikey": "CXQHYVUVSFXTMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H34F2N4O6/c1-43-30-20-25-27(21-31(30)45-16-2-13-40-14-17-44-18-15-40)37-12-9-28(25)46-29-8-7-24(19-26(29)36)39-33(42)34(10-11-34)32(41)38-23-5-3-22(35)4-6-23/h3-9,12,19-21H,2,10-11,13-18H2,1H3,(H,38,41)(H,39,42)", "smiles": "COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCN1CCOCC1" }, { "compound_id": 2126914, "pref_name": "HEXAMINOLEVULINATE", "inchikey": "RYQOILLJDKPETL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H21NO3/c1-2-3-4-5-8-15-11(14)7-6-10(13)9-12/h2-9,12H2,1H3", "smiles": "CCCCCCOC(=O)CCC(=O)CN" }, { "compound_id": 2126872, "pref_name": "GLYCOPYRRONIUM", "inchikey": "ANGKOCUUWGHLCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28NO3/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3/q+1", "smiles": "C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1" }, { "compound_id": 2128573, "pref_name": "TULOBUTEROL", "inchikey": "YREYLAVBNPACJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18ClNO/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13/h4-7,11,14-15H,8H2,1-3H3", "smiles": "CC(C)(C)NCC(O)c1ccccc1Cl" }, { "compound_id": 2123962, "pref_name": "FEDRATINIB HYDROCHLORIDE", "inchikey": "QAFZLTVOFJHYDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H36N6O3S.2ClH.H2O/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4;;;/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31);2*1H;1H2", "smiles": "Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cl.Cl.O" }, { "compound_id": 2127156, "pref_name": "LECOZOTAN", "inchikey": "NRPQELCNMADTOZ-OAQYLSRUSA-N", "inchi": "InChI=1S/C28H29N5O3/c1-21(31-13-15-32(16-14-31)24-5-4-6-25-27(24)36-18-17-35-25)20-33(26-7-2-3-12-30-26)28(34)23-10-8-22(19-29)9-11-23/h2-12,21H,13-18,20H2,1H3/t21-/m1/s1", "smiles": "C[C@H](CN(C(=O)c1ccc(C#N)cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1" }, { "compound_id": 2124988, "pref_name": "PIPERACETAZINE", "inchikey": "BTFMCMVEUCGQDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30N2O2S/c1-18(28)20-7-8-24-22(17-20)26(21-5-2-3-6-23(21)29-24)13-4-12-25-14-9-19(10-15-25)11-16-27/h2-3,5-8,17,19,27H,4,9-16H2,1H3", "smiles": "CC(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2" }, { "compound_id": 2319022, "pref_name": "IPRONIAZID", "inchikey": "NYMGNSNKLVNMIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N3O/c1-7(2)11-12-9(13)8-3-5-10-6-4-8/h3-7,11H,1-2H3,(H,12,13)", "smiles": "CC(C)NNC(=O)c1ccncc1" }, { "compound_id": 2124208, "pref_name": "HYDROCORTISONE CYPIONATE", "inchikey": "DLVOSEUFIRPIRM-KAQKJVHQSA-N", "inchi": "InChI=1S/C29H42O6/c1-27-13-11-20(30)15-19(27)8-9-21-22-12-14-29(34,28(22,2)16-23(31)26(21)27)24(32)17-35-25(33)10-7-18-5-3-4-6-18/h15,18,21-23,26,31,34H,3-14,16-17H2,1-2H3/t21-,22-,23-,26+,27-,28-,29-/m0/s1", "smiles": "C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1" }, { "compound_id": 2131021, "pref_name": "GEMIGLIPTIN", "inchikey": "ZWPRRQZNBDYKLH-VIFPVBQESA-N", "inchi": "InChI=1S/C18H19F8N5O2/c19-16(20)3-1-12(32)31(8-16)6-9(27)5-13(33)30-4-2-10-11(7-30)28-15(18(24,25)26)29-14(10)17(21,22)23/h9H,1-8,27H2/t9-/m0/s1", "smiles": "N[C@@H](CC(=O)N1CCc2c(nc(C(F)(F)F)nc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O" }, { "compound_id": 2127839, "pref_name": "PINAVERIUM", "inchikey": "DDHUTBKXLWCZCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H41BrNO4/c1-26(2)21-6-5-19(22(26)16-21)7-11-31-12-8-28(9-13-32-14-10-28)18-20-15-24(29-3)25(30-4)17-23(20)27/h15,17,19,21-22H,5-14,16,18H2,1-4H3/q+1", "smiles": "COc1cc(Br)c(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)cc1OC" }, { "compound_id": 2322164, "pref_name": "PROTHIPENDYL HYDROCHLORIDE", "inchikey": "CQJSAKJMCVSEGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N3S.ClH/c1-18(2)11-6-12-19-13-7-3-4-8-14(13)20-15-9-5-10-17-16(15)19;/h3-5,7-10H,6,11-12H2,1-2H3;1H", "smiles": "CN(C)CCCN1c2ccccc2Sc2cccnc21.Cl" }, { "compound_id": 2321819, "pref_name": "KRYPTON KR 81M", "inchikey": "DNNSSWSSYDEUBZ-OIOBTWANSA-N", "inchi": "InChI=1S/Kr/i1-3", "smiles": "[81Kr]" }, { "compound_id": 2138353, "pref_name": "P-CHLOROBENZENESULFONAMIDE", "inchikey": "HHHDJHHNEURCNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6ClNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)", "smiles": "NS(=O)(=O)c1ccc(Cl)cc1" }, { "compound_id": 2320848, "pref_name": "ALEPLASININ", "inchikey": "HSXLMAFNWCSZGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27NO3/c1-18-6-5-7-20(14-18)21-10-13-25-23(15-21)24(26(30)27(31)32)17-29(25)16-19-8-11-22(12-9-19)28(2,3)4/h5-15,17H,16H2,1-4H3,(H,31,32)", "smiles": "Cc1cccc(-c2ccc3c(c2)c(C(=O)C(=O)O)cn3Cc2ccc(C(C)(C)C)cc2)c1" }, { "compound_id": 2124023, "pref_name": "FLUOROURACIL", "inchikey": "GHASVSINZRGABV-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)", "smiles": "O=c1[nH]cc(F)c(=O)[nH]1" }, { "compound_id": 2126399, "pref_name": "DAREXABAN", "inchikey": "IJNIQYINMSGIPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H30N4O4/c1-30-15-4-16-31(18-17-30)21-11-7-19(8-12-21)27(34)29-25-23(5-3-6-24(25)32)28-26(33)20-9-13-22(35-2)14-10-20/h3,5-14,32H,4,15-18H2,1-2H3,(H,28,33)(H,29,34)", "smiles": "COc1ccc(C(=O)Nc2cccc(O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1" }, { "compound_id": 2128642, "pref_name": "VELEDIMEX", "inchikey": "LZWZPGLVHLSWQX-XMMPIXPASA-N", "inchi": "InChI=1S/C27H38N2O3/c1-9-12-24(27(5,6)7)29(26(31)20-16-18(3)15-19(4)17-20)28-25(30)22-13-11-14-23(32-8)21(22)10-2/h11,13-17,24H,9-10,12H2,1-8H3,(H,28,30)/t24-/m1/s1", "smiles": "CCC[C@@H](N(NC(=O)c1cccc(OC)c1CC)C(=O)c1cc(C)cc(C)c1)C(C)(C)C" }, { "compound_id": 2127362, "pref_name": "MIGALASTAT", "inchikey": "LXBIFEVIBLOUGU-DPYQTVNSSA-N", "inchi": "InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5+,6-/m1/s1", "smiles": "OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O" }, { "compound_id": 2126971, "pref_name": "IDAZOXAN", "inchikey": "HPMRFMKYPGXPEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10H,5-7H2,(H,12,13)", "smiles": "c1ccc2c(c1)OCC(C1=NCCN1)O2" }, { "compound_id": 2125771, "pref_name": "AMIODARONE", "inchikey": "IYIKLHRQXLHMJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3", "smiles": "CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1" }, { "compound_id": 2125608, "pref_name": "VORICONAZOLE", "inchikey": "BCEHBSKCWLPMDN-MGPLVRAMSA-N", "inchi": "InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1", "smiles": "C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F" }, { "compound_id": 2124503, "pref_name": "LITHIUM CITRATE", "inchikey": "HXGWMCJZLNWEBC-UHFFFAOYSA-K", "inchi": "InChI=1S/C6H8O7.3Li.4H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;4*1H2/q;3*+1;;;;/p-3", "smiles": "O.O.O.O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Li+].[Li+].[Li+]" }, { "compound_id": 2124472, "pref_name": "LEVOLEUCOVORIN", "inchikey": "VVIAGPKUTFNRDU-STQMWFEESA-N", "inchi": "InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13-/m0/s1", "smiles": "Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O" }, { "compound_id": 2320693, "pref_name": "SONEDENOSON", "inchikey": "WUCQGGOGHZRELS-LSCFUAHRSA-N", "inchi": "InChI=1S/C18H20ClN5O5/c19-10-3-1-9(2-4-10)5-6-28-18-22-15(20)12-16(23-18)24(8-21-12)17-14(27)13(26)11(7-25)29-17/h1-4,8,11,13-14,17,25-27H,5-7H2,(H2,20,22,23)/t11-,13-,14-,17-/m1/s1", "smiles": "Nc1nc(OCCc2ccc(Cl)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" }, { "compound_id": 2126756, "pref_name": "FLUVASTATIN", "inchikey": "FJLGEFLZQAZZCD-MCBHFWOFSA-N", "inchi": "InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m1/s1", "smiles": "CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21" }, { "compound_id": 2122874, "pref_name": "ACYCLOVIR", "inchikey": "MKUXAQIIEYXACX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)", "smiles": "Nc1nc(O)c2ncn(COCCO)c2n1" }, { "compound_id": 2321653, "pref_name": "DEXBROMPHENIRAMINE", "inchikey": "ZDIGNSYAACHWNL-HNNXBMFYSA-N", "inchi": "InChI=1S/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m0/s1", "smiles": "CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1" }, { "compound_id": 2318584, "pref_name": "DEXTROMETHADONE", "inchikey": "USSIQXCVUWKGNF-KRWDZBQOSA-N", "inchi": "InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3/t17-/m0/s1", "smiles": "CCC(=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1" }, { "compound_id": 2320757, "pref_name": "METHSCOPOLAMINE", "inchikey": "LZCOQTDXKCNBEE-BPXZUEPWSA-N", "inchi": "InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12-,13-,14+,15+,16-,17+/m1/s1", "smiles": "C[N+]1(C)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@@H]21" }, { "compound_id": 2126740, "pref_name": "FLUDEOXYGLUCOSE", "inchikey": "ZCXUVYAZINUVJD-UKFBFLRUSA-N", "inchi": "InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6+/m1/s1", "smiles": "OC[C@H]1O[C@H](O)[C@H](F)[C@@H](O)[C@@H]1O" }, { "compound_id": 2321226, "pref_name": "MK-2461", "inchikey": "JGEBLDKNWBUGRZ-HXUWFJFHSA-N", "inchi": "InChI=1S/C24H25N5O5S/c1-28-13-18(12-26-28)17-9-22-23(25-11-17)6-4-16-3-5-19(10-21(16)24(22)30)27-35(31,32)29(2)14-20-15-33-7-8-34-20/h3-6,9-13,20,27H,7-8,14-15H2,1-2H3/t20-/m1/s1", "smiles": "CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1" }, { "compound_id": 2138032, "pref_name": "PROMAZINE-N-OXIDE", "inchikey": "GZWABPMNIWJSFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2OS/c1-19(2,20)13-7-12-18-14-8-3-5-10-16(14)21-17-11-6-4-9-15(17)18/h3-6,8-11H,7,12-13H2,1-2H3", "smiles": "C[N+](C)([O-])CCCN1c2ccccc2Sc2ccccc21" }, { "compound_id": 2124561, "pref_name": "MEBUTAMATE", "inchikey": "LEROTMJVBFSIMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20N2O4/c1-4-7(2)10(3,5-15-8(11)13)6-16-9(12)14/h7H,4-6H2,1-3H3,(H2,11,13)(H2,12,14)", "smiles": "CCC(C)C(C)(COC(N)=O)COC(N)=O" }, { "compound_id": 2127390, "pref_name": "MIVACURIUM", "inchikey": "ILVYCEVXHALBSC-OTBYEXOQSA-N", "inchi": "InChI=1S/C58H80N2O14/c1-59(25-21-41-35-47(63-3)49(65-5)37-43(41)45(59)29-39-31-51(67-7)57(71-11)52(32-39)68-8)23-17-27-73-55(61)19-15-13-14-16-20-56(62)74-28-18-24-60(2)26-22-42-36-48(64-4)50(66-6)38-44(42)46(60)30-40-33-53(69-9)58(72-12)54(34-40)70-10/h13-14,31-38,45-46H,15-30H2,1-12H3/q+2/b14-13+/t45-,46-,59?,60?/m1/s1", "smiles": "COc1cc2c(cc1OC)[C@@H](Cc1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2" }, { "compound_id": 2318701, "pref_name": "VONOPRAZAN FUMARATE", "inchikey": "ROGSHYHKHPCCJW-WLHGVMLRSA-N", "inchi": "InChI=1S/C17H16FN3O2S.C4H4O4/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14;5-3(6)1-2-4(7)8/h2-9,11-12,19H,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+", "smiles": "CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1.O=C(O)/C=C/C(=O)O" }, { "compound_id": 2125471, "pref_name": "TIOTROPIUM BROMIDE", "inchikey": "MQLXPRBEAHBZTK-SEINRUQRSA-M", "inchi": "InChI=1S/C19H22NO4S2.BrH.H2O/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15;;/h3-8,11-13,16-17,22H,9-10H2,1-2H3;1H;1H2/q+1;;/p-1/t11-,12-,13+,16-,17+;;", "smiles": "C[N+]1(C)[C@H]2C[C@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@@H]1[C@H]1O[C@@H]21.O.[Br-]" }, { "compound_id": 2138167, "pref_name": "3-(4-((6-HYDROXY-1-METHYL-1H-BENZO[D]IMIDAZOL-2-YL)METHOXY)PHENYL)-2-(METHYLTHIO)PROPANAMIDE", "inchikey": "PIVUSBYUJSQZGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N3O3S/c1-22-16-10-13(23)5-8-15(16)21-18(22)11-25-14-6-3-12(4-7-14)9-17(26-2)19(20)24/h3-8,10,17,23H,9,11H2,1-2H3,(H2,20,24)", "smiles": "CSC(Cc1ccc(OCc2nc3ccc(O)cc3n2C)cc1)C(N)=O" }, { "compound_id": 2126493, "pref_name": "DOCUSATE", "inchikey": "HNSDLXPSAYFUHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H38O7S/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2/h16-18H,5-15H2,1-4H3,(H,23,24,25)", "smiles": "CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O" }, { "compound_id": 2321507, "pref_name": "SULFACARBAMIDE", "inchikey": "WVAKABMNNSMCDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N3O3S/c8-5-1-3-6(4-2-5)14(12,13)10-7(9)11/h1-4H,8H2,(H3,9,10,11)", "smiles": "NC(=O)NS(=O)(=O)c1ccc(N)cc1" }, { "compound_id": 2323904, "pref_name": "LEVOMEFOLIC ACID", "inchikey": "ZNOVTXRBGFNYRX-STQMWFEESA-N", "inchi": "InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12-,13-/m0/s1", "smiles": "CN1c2c([nH]c(N)nc2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1" }, { "compound_id": 2320186, "pref_name": "CEFSULODIN SODIUM", "inchikey": "REACMANCWHKJSM-WXNNVNCASA-M", "inchi": "InChI=1S/C22H20N4O8S2.Na/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12;/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34);/q;+1/p-1/t15-,17?,21-;/m1./s1", "smiles": "NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)C(c4ccccc4)S(=O)(=O)[O-])[C@H]3SC2)cc1.[Na+]" }, { "compound_id": 2124226, "pref_name": "HYDROXYPROGESTERONE CAPROATE", "inchikey": "DOMWKUIIPQCAJU-LJHIYBGHSA-N", "inchi": "InChI=1S/C27H40O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h17,21-23H,5-16H2,1-4H3/t21-,22+,23+,25+,26+,27+/m1/s1", "smiles": "CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C" }, { "compound_id": 2124436, "pref_name": "LAPATINIB DITOSYLATE", "inchikey": "XNRVGTHNYCNCFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H26ClFN4O4S.2C7H8O3S.H2O/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19;2*1-6-2-4-7(5-3-6)11(8,9)10;/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35);2*2-5H,1H3,(H,8,9,10);1H2", "smiles": "CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.O" }, { "compound_id": 2132002, "pref_name": "MB07811", "inchikey": "LGGPZDRLTDGYSQ-JADSYQMUSA-N", "inchi": "InChI=1S/C28H32ClO5P/c1-18(2)25-14-21(8-9-27(25)30)15-26-19(3)12-24(13-20(26)4)32-17-35(31)33-11-10-28(34-35)22-6-5-7-23(29)16-22/h5-9,12-14,16,18,28,30H,10-11,15,17H2,1-4H3/t28-,35+/m0/s1", "smiles": "Cc1cc(OC[P@@]2(=O)OCC[C@@H](c3cccc(Cl)c3)O2)cc(C)c1Cc1ccc(O)c(C(C)C)c1" }, { "compound_id": 2125559, "pref_name": "UNOPROSTONE ISOPROPYL", "inchikey": "XXUPXHKCPIKWLR-JHUOEJJVSA-N", "inchi": "InChI=1S/C25H44O5/c1-4-5-6-7-10-13-20(26)16-17-22-21(23(27)18-24(22)28)14-11-8-9-12-15-25(29)30-19(2)3/h8,11,19,21-24,27-28H,4-7,9-10,12-18H2,1-3H3/b11-8-/t21-,22-,23+,24-/m1/s1", "smiles": "CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\\CCCC(=O)OC(C)C" }, { "compound_id": 2122909, "pref_name": "ALENDRONATE SODIUM", "inchikey": "CAKRAHQRJGUPIG-UHFFFAOYSA-M", "inchi": "InChI=1S/C4H13NO7P2.Na/c5-3-1-2-4(6,13(7,8)9)14(10,11)12;/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12);/q;+1/p-1", "smiles": "NCCCC(O)(P(=O)([O-])O)P(=O)(O)O.[Na+]" }, { "compound_id": 2324724, "pref_name": "TRANSCROCETIN", "inchikey": "PANKHBYNKQNAHN-MQQNZMFNSA-N", "inchi": "InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+", "smiles": "CC(/C=C/C=C(\\C)C(=O)O)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)C(=O)O" }, { "compound_id": 2324578, "pref_name": "GHRELIN", "inchikey": "JSRSZGUKOAXAJV-MXAPAKLGSA-N", "inchi": "InChI=1S/C147H245N45O42/c1-8-9-10-11-15-45-118(205)234-78-106(169-115(200)74-165-121(208)86(153)34-26-63-163-146(158)159)138(225)187-104(76-194)137(224)184-101(71-84-32-13-12-14-33-84)134(221)183-100(70-81(4)5)133(220)188-105(77-195)143(230)189-65-28-42-108(189)140(227)179-96(51-57-117(203)204)130(217)185-102(72-85-73-162-79-166-85)135(222)178-94(48-54-113(156)198)129(216)172-87(35-16-21-58-148)122(209)167-82(6)119(206)171-92(46-52-111(154)196)127(214)176-93(47-53-112(155)197)128(215)174-91(40-27-64-164-147(160)161)124(211)173-89(37-18-23-60-150)123(210)177-95(50-56-116(201)202)131(218)186-103(75-193)136(223)175-90(38-19-24-61-151)125(212)180-97(39-20-25-62-152)141(228)191-67-30-43-109(191)144(231)190-66-29-41-107(190)139(226)168-83(7)120(207)170-88(36-17-22-59-149)126(213)182-99(69-80(2)3)132(219)181-98(49-55-114(157)199)142(229)192-68-31-44-110(192)145(232)233/h12-14,32-33,73,79-83,86-110,193-195H,8-11,15-31,34-72,74-78,148-153H2,1-7H3,(H2,154,196)(H2,155,197)(H2,156,198)(H2,157,199)(H,162,166)(H,165,208)(H,167,209)(H,168,226)(H,169,200)(H,170,207)(H,171,206)(H,172,216)(H,173,211)(H,174,215)(H,175,223)(H,176,214)(H,177,210)(H,178,222)(H,179,227)(H,180,212)(H,181,219)(H,182,213)(H,183,221)(H,184,224)(H,185,217)(H,186,218)(H,187,225)(H,188,220)(H,201,202)(H,203,204)(H,232,233)(H4,158,159,163)(H4,160,161,164)/t82-,83-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-/m0/s1", "smiles": "CCCCCCCC(=O)OC[C@H](NC(=O)CNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)O" }, { "compound_id": 2128637, "pref_name": "VATALANIB", "inchikey": "YCOYDOIWSSHVCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12H,13H2,(H,23,25)", "smiles": "Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1" }, { "compound_id": 2321947, "pref_name": "EDOTREOTIDE", "inchikey": "RZHKDBRREKOZEW-AAXZNHDCSA-N", "inchi": "InChI=1S/C65H92N14O18S2/c1-39(81)51(36-80)72-64(96)53-38-99-98-37-52(73-60(92)48(28-41-10-4-3-5-11-41)68-54(84)32-76-20-22-77(33-55(85)86)24-26-79(35-57(89)90)27-25-78(23-21-76)34-56(87)88)63(95)70-49(29-42-15-17-44(83)18-16-42)61(93)71-50(30-43-31-67-46-13-7-6-12-45(43)46)62(94)69-47(14-8-9-19-66)59(91)75-58(40(2)82)65(97)74-53/h3-7,10-13,15-18,31,39-40,47-53,58,67,80-83H,8-9,14,19-30,32-38,66H2,1-2H3,(H,68,84)(H,69,94)(H,70,95)(H,71,93)(H,72,96)(H,73,92)(H,74,97)(H,75,91)(H,85,86)(H,87,88)(H,89,90)/t39-,40-,47+,48-,49+,50-,51-,52+,53+,58+/m1/s1", "smiles": "C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O" }, { "compound_id": 2128714, "pref_name": "XYLITOL", "inchikey": "HEBKCHPVOIAQTA-SCDXWVJYSA-N", "inchi": "InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+", "smiles": "OC[C@H](O)[C@@H](O)[C@H](O)CO" }, { "compound_id": 2122834, "pref_name": "ACARBOSE", "inchikey": "XUFXOAAUWZOOIT-UGEKTDRHSA-N", "inchi": "InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1", "smiles": "C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O" }, { "compound_id": 2124639, "pref_name": "METHYLDOPA", "inchikey": "CJCSPKMFHVPWAR-JTQLQIEISA-N", "inchi": "InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1", "smiles": "C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O" }, { "compound_id": 2127773, "pref_name": "PF-04447943", "inchikey": "IWXUVYOOUMLUTQ-CZUORRHYSA-N", "inchi": "InChI=1S/C20H25N7O2/c1-13-10-26(12-17-21-5-2-6-22-17)11-16(13)18-24-19-15(20(28)25-18)9-23-27(19)14-3-7-29-8-4-14/h2,5-6,9,13-14,16H,3-4,7-8,10-12H2,1H3,(H,24,25,28)/t13-,16-/m1/s1", "smiles": "C[C@@H]1CN(Cc2ncccn2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1" }, { "compound_id": 2124961, "pref_name": "PHENELZINE SULFATE", "inchikey": "RXBKMJIPNDOHFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2.H2O4S/c9-10-7-6-8-4-2-1-3-5-8;1-5(2,3)4/h1-5,10H,6-7,9H2;(H2,1,2,3,4)", "smiles": "NNCCc1ccccc1.O=S(=O)(O)O" }, { "compound_id": 2137702, "pref_name": "TETRAHYDROTHIOPHENE 1-OXIDE", "inchikey": "ISXOBTBCNRIIQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8OS/c5-6-3-1-2-4-6/h1-4H2", "smiles": "[O-][S+]1CCCC1" }, { "compound_id": 2125429, "pref_name": "TESTOSTERONE", "inchikey": "MUMGGOZAMZWBJJ-DYKIIFRCSA-N", "inchi": "InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O" }, { "compound_id": 2321701, "pref_name": "ARBUTIN", "inchikey": "BJRNKVDFDLYUGJ-RMPHRYRLSA-N", "inchi": "InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1", "smiles": "OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" }, { "compound_id": 2321598, "pref_name": "TUCIDINOSTAT", "inchikey": "SZMJVTADHFNAIS-BJMVGYQFSA-N", "inchi": "InChI=1S/C22H19FN4O2/c23-18-8-9-20(19(24)12-18)27-22(29)17-6-3-16(4-7-17)14-26-21(28)10-5-15-2-1-11-25-13-15/h1-13H,14,24H2,(H,26,28)(H,27,29)/b10-5+", "smiles": "Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1" }, { "compound_id": 2126011, "pref_name": "BLI-489", "inchikey": "DMEYZPJEFHGESJ-CPWLGJMPSA-N", "inchi": "InChI=1S/C13H11N3O4S/c17-11-8(12-16(11)9(6-21-12)13(18)19)3-7-4-15-1-2-20-5-10(15)14-7/h3-4,6,12H,1-2,5H2,(H,18,19)/b8-3-/t12-/m1/s1", "smiles": "O=C(O)C1=CS[C@@H]2/C(=C\\c3cn4c(n3)COCC4)C(=O)N12" }, { "compound_id": 2125089, "pref_name": "PROTOKYLOL HYDROCHLORIDE", "inchikey": "LOVXREQUMZKFCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21NO5.ClH/c1-11(6-12-2-5-17-18(7-12)24-10-23-17)19-9-16(22)13-3-4-14(20)15(21)8-13;/h2-5,7-8,11,16,19-22H,6,9-10H2,1H3;1H", "smiles": "CC(Cc1ccc2c(c1)OCO2)NCC(O)c1ccc(O)c(O)c1.Cl" }, { "compound_id": 2127710, "pref_name": "PAZUFLOXACIN", "inchikey": "XAGMUUZPGZWTRP-ZETCQYMHSA-N", "inchi": "InChI=1S/C16H15FN2O4/c1-7-6-23-14-11(16(18)2-3-16)10(17)4-8-12(14)19(7)5-9(13(8)20)15(21)22/h4-5,7H,2-3,6,18H2,1H3,(H,21,22)/t7-/m0/s1", "smiles": "C[C@H]1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23" }, { "compound_id": 2127611, "pref_name": "OMAVELOXOLONE", "inchikey": "RJCWBNBKOKFWNY-IDPLTSGASA-N", "inchi": "InChI=1S/C33H44F2N2O3/c1-27(2)11-13-33(37-26(40)32(8,34)35)14-12-31(7)24(20(33)17-27)21(38)15-23-29(5)16-19(18-36)25(39)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3,(H,37,40)/t20-,22-,24-,29-,30+,31+,33-/m0/s1", "smiles": "CC1(C)CC[C@]2(NC(=O)C(C)(F)F)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]3(C)CC[C@H]3C(C)(C)C(=O)C(C#N)=C[C@]43C)[C@@H]2C1" }, { "compound_id": 2127712, "pref_name": "PD-0299685", "inchikey": "KKXFMWXZXDUYBF-BDAKNGLRSA-N", "inchi": "InChI=1S/C10H21NO2/c1-3-4-8(2)5-9(7-11)6-10(12)13/h8-9H,3-7,11H2,1-2H3,(H,12,13)/t8-,9+/m1/s1", "smiles": "CCC[C@@H](C)C[C@H](CN)CC(=O)O" }, { "compound_id": 2124011, "pref_name": "FLUMETHASONE PIVALATE", "inchikey": "JWRMHDSINXPDHB-OJAGFMMFSA-N", "inchi": "InChI=1S/C27H36F2O6/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-24(18,5)26(17,29)20(31)12-25(16,6)27(14,34)21(32)13-35-22(33)23(2,3)4/h7-8,10,14,16-17,19-20,31,34H,9,11-13H2,1-6H3/t14-,16+,17+,19+,20+,24+,25+,26+,27+/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C" }, { "compound_id": 2128353, "pref_name": "TAMIBAROTENE", "inchikey": "MUTNCGKQJGXKEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)", "smiles": "CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21" }, { "compound_id": 2318773, "pref_name": "PIFOXIME", "inchikey": "XUDSQIDNHJMBBW-FOWTUZBSSA-N", "inchi": "InChI=1S/C15H20N2O3/c1-12(16-19)13-5-7-14(8-6-13)20-11-15(18)17-9-3-2-4-10-17/h5-8,19H,2-4,9-11H2,1H3/b16-12+", "smiles": "C/C(=N\\O)c1ccc(OCC(=O)N2CCCCC2)cc1" }, { "compound_id": 2324169, "pref_name": "MTI-31", "inchikey": "LVPBYQVQBZLDAU-DZIBYMRMSA-N", "inchi": "InChI=1S/C26H30N6O3/c1-16-13-34-11-10-31(16)26-29-23-21(24(30-26)32-19-6-7-20(32)15-35-14-19)8-9-22(28-23)17-4-3-5-18(12-17)25(33)27-2/h3-5,8-9,12,16,19-20H,6-7,10-11,13-15H2,1-2H3,(H,27,33)/t16-,19?,20?/m0/s1", "smiles": "CNC(=O)c1cccc(-c2ccc3c(N4C5CCC4COC5)nc(N4CCOC[C@@H]4C)nc3n2)c1" }, { "compound_id": 2131581, "pref_name": "TAUROLIDINE", "inchikey": "AJKIRUJIDFJUKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16N4O4S2/c12-16(13)3-1-10(5-8-16)7-11-2-4-17(14,15)9-6-11/h8-9H,1-7H2", "smiles": "O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1" }, { "compound_id": 2320798, "pref_name": "ANGIOTENSIN", "inchikey": "JSQIKKVBLLHQSQ-AWJAZODESA-N", "inchi": "InChI=1S/C43H65N13O12/c1-21(2)33(54-36(61)28(8-6-14-48-43(45)46)51-35(60)27(44)18-32(58)59)39(64)52-29(16-24-10-12-26(57)13-11-24)37(62)55-34(22(3)4)40(65)53-30(17-25-19-47-20-49-25)41(66)56-15-7-9-31(56)38(63)50-23(5)42(67)68/h10-13,19-23,27-31,33-34,57H,6-9,14-18,44H2,1-5H3,(H,47,49)(H,50,63)(H,51,60)(H,52,64)(H,53,65)(H,54,61)(H,55,62)(H,58,59)(H,67,68)(H4,45,46,48)/t23-,27-,28-,29-,30-,31-,33-,34-/m0/s1", "smiles": "CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)C(C)C" }, { "compound_id": 2323821, "pref_name": "NORLEUCINE", "inchikey": "LRQKBLKVPFOOQJ-YFKPBYRVSA-N", "inchi": "InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1", "smiles": "CCCC[C@H](N)C(=O)O" }, { "compound_id": 2138321, "pref_name": "DICARBOXYLIC ACID DERIVATIVE", "inchikey": "DDEBCPLFRUBTMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N4O8/c27-13-3-4-14(28)20-19(13)21(33)17-11(25-7-5-23-9-15(29)30)1-2-12(18(17)22(20)34)26-8-6-24-10-16(31)32/h1-4,23-28H,5-10H2,(H,29,30)(H,31,32)", "smiles": "O=C(O)CNCCNc1ccc(NCCNCC(=O)O)c2c1C(=O)c1c(O)ccc(O)c1C2=O" }, { "compound_id": 2126984, "pref_name": "ILORASERTIB", "inchikey": "WPHKIQPVPYJNAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21FN6O2S/c26-17-2-1-3-19(10-17)31-25(34)30-18-6-4-15(5-7-18)21-14-35-23-20(12-28-24(27)22(21)23)16-11-29-32(13-16)8-9-33/h1-7,10-14,33H,8-9H2,(H2,27,28)(H2,30,31,34)", "smiles": "Nc1ncc(-c2cnn(CCO)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12" }, { "compound_id": 2126097, "pref_name": "BUSERELIN", "inchikey": "CUWODFFVMXJOKD-UVLQAERKSA-N", "inchi": "InChI=1S/C60H86N16O13/c1-7-64-57(87)48-15-11-23-76(48)58(88)41(14-10-22-65-59(61)62)69-51(81)42(24-33(2)3)70-56(86)47(31-89-60(4,5)6)75-52(82)43(25-34-16-18-37(78)19-17-34)71-55(85)46(30-77)74-53(83)44(26-35-28-66-39-13-9-8-12-38(35)39)72-54(84)45(27-36-29-63-32-67-36)73-50(80)40-20-21-49(79)68-40/h8-9,12-13,16-19,28-29,32-33,40-48,66,77-78H,7,10-11,14-15,20-27,30-31H2,1-6H3,(H,63,67)(H,64,87)(H,68,79)(H,69,81)(H,70,86)(H,71,85)(H,72,84)(H,73,80)(H,74,83)(H,75,82)(H4,61,62,65)/t40-,41-,42-,43-,44-,45-,46-,47+,48-/m0/s1", "smiles": "CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1" }, { "compound_id": 2126088, "pref_name": "BTZ-043", "inchikey": "GTUIRORNXIOHQR-VIFPVBQESA-N", "inchi": "InChI=1S/C17H16F3N3O5S/c1-9-8-27-16(28-9)2-4-22(5-3-16)15-21-14(24)11-6-10(17(18,19)20)7-12(23(25)26)13(11)29-15/h6-7,9H,2-5,8H2,1H3/t9-/m0/s1", "smiles": "C[C@H]1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)O1" }, { "compound_id": 2321156, "pref_name": "OXICONAZOLE", "inchikey": "QRJJEGAJXVEBNE-HKOYGPOVSA-N", "inchi": "InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18+", "smiles": "Clc1ccc(CO/N=C(\\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1" }, { "compound_id": 2126031, "pref_name": "BMS-903452", "inchikey": "OGIAVRWXUPYGGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19Cl2FN4O4S/c1-33(30,31)15-2-3-18(17(24)8-15)28-12-16(23)19(9-20(28)29)32-14-4-6-27(7-5-14)21-25-10-13(22)11-26-21/h2-3,8-12,14H,4-7H2,1H3", "smiles": "CS(=O)(=O)c1ccc(-n2cc(Cl)c(OC3CCN(c4ncc(Cl)cn4)CC3)cc2=O)c(F)c1" }, { "compound_id": 2320581, "pref_name": "PRADEFOVIR", "inchikey": "GWNHAOBXDGOXRR-HJFSHJIFSA-N", "inchi": "InChI=1S/C17H19ClN5O4P/c18-13-3-1-2-12(8-13)14-4-6-26-28(24,27-14)11-25-7-5-23-10-22-15-16(19)20-9-21-17(15)23/h1-3,8-10,14H,4-7,11H2,(H2,19,20,21)/t14-,28+/m0/s1", "smiles": "Nc1ncnc2c1ncn2CCOC[P@@]1(=O)OCC[C@@H](c2cccc(Cl)c2)O1" }, { "compound_id": 2125999, "pref_name": "BISANTRENE", "inchikey": "NJSMWLQOCQIOPE-OCHFTUDZSA-N", "inchi": "InChI=1S/C22H22N8/c1-2-6-16-15(5-1)19(13-27-29-21-23-9-10-24-21)17-7-3-4-8-18(17)20(16)14-28-30-22-25-11-12-26-22/h1-8,13-14H,9-12H2,(H2,23,24,29)(H2,25,26,30)/b27-13+,28-14+", "smiles": "C(=N/NC1=NCCN1)\\c1c2ccccc2c(/C=N/NC2=NCCN2)c2ccccc12" }, { "compound_id": 2323953, "pref_name": "TAPOTOCLAX", "inchikey": "JQNINBDKGLWYMU-GEAQBIRJSA-N", "inchi": "InChI=1S/C33H41ClN2O5S/c1-21-6-4-8-30(40-3)27-12-9-25(27)18-36-19-33(15-5-7-23-16-26(34)11-13-28(23)33)20-41-31-14-10-24(17-29(31)36)32(37)35-42(38,39)22(21)2/h4,8,10-11,13-14,16-17,21-22,25,27,30H,5-7,9,12,15,18-20H2,1-3H3,(H,35,37)/b8-4+/t21-,22+,25-,27+,30-,33-/m0/s1", "smiles": "CO[C@H]1/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3" }, { "compound_id": 2128303, "pref_name": "SUMANIROLE", "inchikey": "RKZSNTNMEFVBDT-MRVPVSSYSA-N", "inchi": "InChI=1S/C11H13N3O/c1-12-8-5-7-3-2-4-9-10(7)14(6-8)11(15)13-9/h2-4,8,12H,5-6H2,1H3,(H,13,15)/t8-/m1/s1", "smiles": "CN[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1" }, { "compound_id": 2320031, "pref_name": "BILR 355", "inchikey": "BEMBRAMZGVDPMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23N5O3/c1-3-29-23-19(25(31)28(2)21-9-6-12-26-24(21)29)15-17(16-27-23)11-14-33-22-10-13-30(32)20-8-5-4-7-18(20)22/h4-10,12-13,15-16H,3,11,14H2,1-2H3", "smiles": "CCN1c2ncc(CCOc3cc[n+]([O-])c4ccccc34)cc2C(=O)N(C)c2cccnc21" }, { "compound_id": 2127639, "pref_name": "ORPHENADRINE", "inchikey": "QVYRGXJJSLMXQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3", "smiles": "Cc1ccccc1C(OCCN(C)C)c1ccccc1" }, { "compound_id": 2126434, "pref_name": "DESMOPRESSIN", "inchikey": "NFLWUMRGJYTJIN-PNIOQBSNSA-N", "inchi": "InChI=1S/C46H64N14O12S2/c47-35(62)15-14-29-40(67)58-32(22-36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(66)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)57-31(42(69)55-29)20-25-6-2-1-3-7-25/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,58,67)(H,59,70)(H4,50,51,52)/t28-,29+,30+,31+,32+,33+,34+/m1/s1", "smiles": "N=C(N)NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O" }, { "compound_id": 2323758, "pref_name": "ARFOLITIXORIN", "inchikey": "QYNUQALWYRSVHF-OLZOCXBDSA-N", "inchi": "InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12-,13+/m1/s1", "smiles": "Nc1nc(=O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)CN21" }, { "compound_id": 2127942, "pref_name": "PSEUDOEPHEDRINE", "inchikey": "KWGRBVOPPLSCSI-WCBMZHEXSA-N", "inchi": "InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10+/m0/s1", "smiles": "CN[C@@H](C)[C@@H](O)c1ccccc1" }, { "compound_id": 2319971, "pref_name": "ST1535", "inchikey": "CYYQMAWUIRPCNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N8/c1-3-4-5-8-16-10(13)9-11(17-8)19(2)12(18-9)20-14-6-7-15-20/h6-7H,3-5H2,1-2H3,(H2,13,16,17)", "smiles": "CCCCc1nc(N)c2nc(-n3nccn3)n(C)c2n1" }, { "compound_id": 2320965, "pref_name": "CHOLATE", "inchikey": "FNVLMBBATOHQQV-GVCNFLCJSA-N", "inchi": "InChI=1S/C25H42O5/c1-14(5-8-22(29)30)17-6-7-18-24(17,3)21(28)13-19-23(2)10-9-16(26)11-15(23)12-20(27)25(18,19)4/h14-21,26-28H,5-13H2,1-4H3,(H,29,30)/t14-,15+,16-,17-,18-,19-,20-,21+,23+,24-,25+/m1/s1", "smiles": "C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@@H]1[C@@]3(C)CC[C@@H](O)C[C@H]3C[C@@H](O)[C@]12C" }, { "compound_id": 2128489, "pref_name": "TIVOZANIB HYDROCHLORIDE", "inchikey": "RQXMKRRBJITKRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19ClN4O5.ClH.H2O/c1-12-8-21(27-32-12)26-22(28)25-16-5-4-13(9-15(16)23)31-18-6-7-24-17-11-20(30-3)19(29-2)10-14(17)18;;/h4-11H,1-3H3,(H2,25,26,27,28);1H;1H2", "smiles": "COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC.Cl.O" }, { "compound_id": 2127502, "pref_name": "NEDOCROMIL", "inchikey": "RQTOOFIXOKYGAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)", "smiles": "CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12" }, { "compound_id": 2123869, "pref_name": "ERYTHROMYCIN ETHYLSUCCINATE", "inchikey": "NSYZCCDSJNWWJL-YXOIYICCSA-N", "inchi": "InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,32+,34+,35-,36-,37+,38-,40+,41-,42-,43-/m1/s1", "smiles": "CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C" }, { "compound_id": 2128542, "pref_name": "TRIENTINE", "inchikey": "VILCJCGEZXAXTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2", "smiles": "NCCNCCNCCN" }, { "compound_id": 2124658, "pref_name": "METOPROLOL FUMARATE", "inchikey": "BRIPGNJWPCKDQZ-WXXKFALUSA-N", "inchi": "InChI=1S/2C15H25NO3.C4H4O4/c2*1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3;5-3(6)1-2-4(7)8/h2*4-7,12,14,16-17H,8-11H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+", "smiles": "COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)/C=C/C(=O)O" }, { "compound_id": 2321541, "pref_name": "EPIGALOCATECHIN GALLATE", "inchikey": "WMBWREPUVVBILR-WIYYLYMNSA-N", "inchi": "InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1", "smiles": "O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1" }, { "compound_id": 2122945, "pref_name": "AMDINOCILLIN", "inchikey": "BWWVAEOLVKTZFQ-ISVUSNJMSA-N", "inchi": "InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/b16-9+/t10-,11+,13-/m1/s1", "smiles": "CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O" }, { "compound_id": 2321015, "pref_name": "TICRYNAFEN", "inchikey": "AGHANLSBXUWXTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,16,17)", "smiles": "O=C(O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl" }, { "compound_id": 2126457, "pref_name": "DEXTROMETHORPHAN HYDROBROMIDE", "inchikey": "STTADZBLEUMJRG-IKNOHUQMSA-N", "inchi": "InChI=1S/C18H25NO.BrH.H2O/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18;;/h6-7,12,15,17H,3-5,8-11H2,1-2H3;1H;1H2/t15-,17+,18+;;/m1../s1", "smiles": "Br.COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3.O" }, { "compound_id": 2138359, "pref_name": "7-DEOXY DOXORUBICIN AGLYCONE", "inchikey": "QHGFPRZWWKUHKF-OAQYLSRUSA-N", "inchi": "InChI=1S/C21H18O8/c1-29-12-4-2-3-10-14(12)20(27)16-15(18(10)25)19(26)11-7-21(28,13(23)8-22)6-5-9(11)17(16)24/h2-4,22,24,26,28H,5-8H2,1H3/t21-/m1/s1", "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)CC3" }, { "compound_id": 2324661, "pref_name": "OLVEREMBATINIB", "inchikey": "TZKBVRDEOITLRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H27F3N6O/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36)", "smiles": "Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]ncc2c1" }, { "compound_id": 2128080, "pref_name": "ROLIPRAM", "inchikey": "HJORMJIFDVBMOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)", "smiles": "COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1" }, { "compound_id": 2126886, "pref_name": "GS-9191", "inchikey": "YTMOQFAFGKLYIW-CONSDPRKSA-N", "inchi": "InChI=1S/C37H51N8O6P/c1-25(2)21-50-35(46)30(19-27-11-7-5-8-12-27)43-52(48,44-31(36(47)51-22-26(3)4)20-28-13-9-6-10-14-28)24-49-18-17-45-23-39-32-33(40-29-15-16-29)41-37(38)42-34(32)45/h5-14,23,25-26,29-31H,15-22,24H2,1-4H3,(H2,43,44,48)(H3,38,40,41,42)/t30-,31-/m0/s1", "smiles": "CC(C)COC(=O)[C@H](Cc1ccccc1)NP(=O)(COCCn1cnc2c(NC3CC3)nc(N)nc21)N[C@@H](Cc1ccccc1)C(=O)OCC(C)C" }, { "compound_id": 2128026, "pref_name": "REMIMAZOLAM TOSYLATE", "inchikey": "UNLWPYSYFQLJSV-LMOVPXPDSA-N", "inchi": "InChI=1S/C21H19BrN4O2.C7H8O3S/c1-13-12-24-21-17(7-9-19(27)28-2)25-20(16-5-3-4-10-23-16)15-11-14(22)6-8-18(15)26(13)21;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,8,10-12,17H,7,9H2,1-2H3;2-5H,1H3,(H,8,9,10)/t17-;/m0./s1", "smiles": "COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21.Cc1ccc(S(=O)(=O)O)cc1" }, { "compound_id": 2126340, "pref_name": "CREATININE", "inchikey": "DDRJAANPRJIHGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)", "smiles": "CN1CC(=O)N=C1N" }, { "compound_id": 2137858, "pref_name": "METHYL-6-MERCAPTOPURINE", "inchikey": "UIJIQXGRFSPYQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)", "smiles": "CSc1ncnc2[nH]cnc12" }, { "compound_id": 2125778, "pref_name": "AMODIAQUINE", "inchikey": "OVCDSSHSILBFBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)", "smiles": "CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O" }, { "compound_id": 2127487, "pref_name": "NARLAPREVIR", "inchikey": "RICZEKWVNZFTNZ-LFGITCQGSA-N", "inchi": "InChI=1S/C36H61N5O7S/c1-10-11-15-24(27(42)30(44)37-22-16-17-22)38-29(43)26-25-23(35(25,8)9)20-41(26)31(45)28(33(2,3)4)39-32(46)40-36(18-13-12-14-19-36)21-49(47,48)34(5,6)7/h22-26,28H,10-21H2,1-9H3,(H,37,44)(H,38,43)(H2,39,40,46)/t23-,24-,25-,26-,28+/m0/s1", "smiles": "CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1" }, { "compound_id": 2323991, "pref_name": "LEVOTHYROXINE SODIUM", "inchikey": "ANMYAHDLKVNJJO-LTCKWSDVSA-M", "inchi": "InChI=1S/C15H11I4NO4.Na.H2O/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23;;/h1-2,4-5,12,21H,3,20H2,(H,22,23);;1H2/q;+1;/p-1/t12-;;/m0../s1", "smiles": "N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-].O.[Na+]" }, { "compound_id": 2127026, "pref_name": "INOSINE PRANOBEX", "inchikey": "JBVWKTQYMFTKMW-MSQVLRTGSA-N", "inchi": "InChI=1S/C10H12N4O5.3C5H13NO/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18;3*1-5(7)4-6(2)3/h2-4,6-7,10,15-17H,1H2,(H,11,12,18);3*5,7H,4H2,1-3H3/t4-,6-,7-,10-;;;/m1.../s1", "smiles": "CC(O)CN(C)C.CC(O)CN(C)C.CC(O)CN(C)C.O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" }, { "compound_id": 2137946, "pref_name": "5,6'-DIHYDROXYBUSPIRONE", "inchikey": "DYHWAMJZKAEWQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H31N5O4/c27-16-14-22-20(23-15-16)25-11-9-24(10-12-25)7-3-4-8-26-17(28)13-21(5-1-2-6-21)18(29)19(26)30/h14-15,18,27,29H,1-13H2", "smiles": "O=C1CC2(CCCC2)C(O)C(=O)N1CCCCN1CCN(c2ncc(O)cn2)CC1" }, { "compound_id": 2124062, "pref_name": "FOSTAMATINIB DISODIUM", "inchikey": "ZQGJCHHKJNSPMS-UHFFFAOYSA-L", "inchi": "InChI=1S/C23H26FN6O9P.2Na.6H2O/c1-23(2)21(31)30(11-38-40(32,33)34)20-14(39-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(35-3)18(37-5)16(9-12)36-4;;;;;;;;/h6-10H,11H2,1-5H3,(H2,32,33,34)(H2,25,26,27,28,29);;;6*1H2/q;2*+1;;;;;;/p-2", "smiles": "COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)([O-])[O-])C(=O)C(C)(C)O4)n2)cc(OC)c1OC.O.O.O.O.O.O.[Na+].[Na+]" }, { "compound_id": 2318797, "pref_name": "DEXTROMORAMIDE", "inchikey": "XHKXWINHANRSNT-NRFANRHFSA-N", "inchi": "InChI=1S/C25H32N2O2/c1-21(26-16-18-29-19-17-26)20-25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27/h2-7,10-13,21H,8-9,14-20H2,1H3/t21-/m0/s1", "smiles": "C[C@@H](CC(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1)N1CCOCC1" }, { "compound_id": 2126094, "pref_name": "BUPROPION", "inchikey": "SNPPWIUOZRMYNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3", "smiles": "CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1" }, { "compound_id": 2127909, "pref_name": "PRILOCAINE", "inchikey": "MVFGUOIZUNYYSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20N2O/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2/h5-8,11,14H,4,9H2,1-3H3,(H,15,16)", "smiles": "CCCNC(C)C(=O)Nc1ccccc1C" }, { "compound_id": 2324006, "pref_name": "BUTABARBITAL", "inchikey": "ZRIHAIZYIMGOAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)", "smiles": "CCC(C)C1(CC)C(=O)NC(=O)NC1=O" }, { "compound_id": 2320757, "pref_name": "METHSCOPOLAMINE", "inchikey": "LZCOQTDXKCNBEE-IKIFYQGPSA-N", "inchi": "InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12-,13-,14-,15+,16-,17+/m1/s1", "smiles": "C[N+]1(C)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21" }, { "compound_id": 2319284, "pref_name": "PRADIGASTAT", "inchikey": "GXALXAKNHIROPE-QAQDUYKDSA-N", "inchi": "InChI=1S/C25H24F3N3O2/c26-25(27,28)23-12-10-21(15-30-23)31-20-9-11-22(29-14-20)19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-24(32)33/h5-12,14-17,31H,1-4,13H2,(H,32,33)/t16-,17-", "smiles": "O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc(Nc4ccc(C(F)(F)F)nc4)cn3)cc2)CC1" }, { "compound_id": 2320663, "pref_name": "CIPARGAMIN", "inchikey": "CKLPLPZSUQEDRT-WPCRTTGESA-N", "inchi": "InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1", "smiles": "C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12" }, { "compound_id": 2125095, "pref_name": "PSEUDOEPHEDRINE SULFATE", "inchikey": "CAVQBDOACNULDN-NRCOEFLKSA-N", "inchi": "InChI=1S/2C10H15NO.H2O4S/c2*1-8(11-2)10(12)9-6-4-3-5-7-9;1-5(2,3)4/h2*3-8,10-12H,1-2H3;(H2,1,2,3,4)/t2*8-,10+;/m00./s1", "smiles": "CN[C@@H](C)[C@@H](O)c1ccccc1.CN[C@@H](C)[C@@H](O)c1ccccc1.O=S(=O)(O)O" }, { "compound_id": 2321515, "pref_name": "R-306465", "inchikey": "MUTBJZVSRNUIHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N5O4S/c25-18(22-26)16-12-20-19(21-13-16)23-7-9-24(10-8-23)29(27,28)17-6-5-14-3-1-2-4-15(14)11-17/h1-6,11-13,26H,7-10H2,(H,22,25)", "smiles": "O=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc1" }, { "compound_id": 2123625, "pref_name": "DESLANOSIDE", "inchikey": "OBATZBGFDSVCJD-LALPQLPRSA-N", "inchi": "InChI=1S/C47H74O19/c1-20-41(64-36-16-30(50)42(21(2)60-36)65-37-17-31(51)43(22(3)61-37)66-44-40(56)39(55)38(54)32(18-48)63-44)29(49)15-35(59-20)62-25-8-10-45(4)24(13-25)6-7-27-28(45)14-33(52)46(5)26(9-11-47(27,46)57)23-12-34(53)58-19-23/h12,20-22,24-33,35-44,48-52,54-57H,6-11,13-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27-,28+,29+,30+,31+,32-,33-,35+,36+,37+,38-,39+,40-,41-,42-,43-,44+,45+,46+,47+/m1/s1", "smiles": "C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@]4(C)[C@H]5C[C@@H](O)[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]6(O)[C@@H]5CC[C@@H]4C3)O[C@@H]2C)C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](C)O1" }, { "compound_id": 2137986, "pref_name": "METHANESULFONIC ACID", "inchikey": "AFVFQIVMOAPDHO-UHFFFAOYSA-N", "inchi": "InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)", "smiles": "CS(=O)(=O)O" }, { "compound_id": 2321472, "pref_name": "LEVOPROPOXYPHENE", "inchikey": "XLMALTXPSGQGBX-PGRDOPGGSA-N", "inchi": "InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22+/m0/s1", "smiles": "CCC(=O)O[C@@](Cc1ccccc1)(c1ccccc1)[C@@H](C)CN(C)C" }, { "compound_id": 2124687, "pref_name": "MIRABEGRON", "inchikey": "PBAPPPCECJKMCM-IBGZPJMESA-N", "inchi": "InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)/t19-/m0/s1", "smiles": "Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1" }, { "compound_id": 2322215, "pref_name": "ACETRIZOIC ACID", "inchikey": "GNOGSFBXBWBTIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6I3NO3/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16/h2H,1H3,(H,13,14)(H,15,16)", "smiles": "CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I" }, { "compound_id": 2127105, "pref_name": "KPT-9274", "inchikey": "MRFOPLWJZULAQD-SWGQDTFXSA-N", "inchi": "InChI=1S/C35H29F3N4O3/c36-28-9-7-24(8-10-28)30-19-26(23-3-5-25(6-4-23)34(44)42-15-13-35(37,38)14-16-42)17-27-18-29(45-33(27)30)21-41-32(43)12-2-22-1-11-31(39)40-20-22/h1-12,17-20H,13-16,21H2,(H2,39,40)(H,41,43)/b12-2+", "smiles": "Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cc4)cc(-c4ccc(F)cc4)c3o2)cn1" }, { "compound_id": 2319846, "pref_name": "ROBALZOTAN", "inchikey": "MQTUXRKNJYPMCG-CYBMUJFWSA-N", "inchi": "InChI=1S/C18H23FN2O2/c19-16-8-7-14(18(20)22)15-9-13(10-23-17(15)16)21(11-3-1-4-11)12-5-2-6-12/h7-8,11-13H,1-6,9-10H2,(H2,20,22)/t13-/m1/s1", "smiles": "NC(=O)c1ccc(F)c2c1C[C@@H](N(C1CCC1)C1CCC1)CO2" }, { "compound_id": 2320825, "pref_name": "DIQUAFOSOL", "inchikey": "NMLMACJWHPHKGR-NCOIDOBVSA-N", "inchi": "InChI=1S/C18H26N4O23P4/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(41-15)5-39-46(31,32)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(26)14(28)16(42-8)22-4-2-10(24)20-18(22)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,19,23,29)(H,20,24,30)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1", "smiles": "O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1" }, { "compound_id": 2126477, "pref_name": "DIMESNA", "inchikey": "BYUKOOOZTSTOOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O6S4/c5-13(6,7)3-1-11-12-2-4-14(8,9)10/h1-4H2,(H,5,6,7)(H,8,9,10)", "smiles": "O=S(=O)(O)CCSSCCS(=O)(=O)O" }, { "compound_id": 2137755, "pref_name": "(2S,3S,4S,5R,6S)-6-((4-(2-(2-AMINOTHIAZOL-4-YL)ACETAMIDO)PHENETHYL)((R)-2-HYDROXY-2-PHENYLETHYL)AMINOOXY)-3,4,5-TRIHYDROXYTETRAHYDRO-2H-PYRAN-2-CARBOXYLIC ACID", "inchikey": "PPZPAYKGJINYBZ-FBZAMZGSSA-N", "inchi": "InChI=1S/C27H32N4O9S/c28-27-30-18(14-41-27)12-20(33)29-17-8-6-15(7-9-17)10-11-31(13-19(32)16-4-2-1-3-5-16)40-26-23(36)21(34)22(35)24(39-26)25(37)38/h1-9,14,19,21-24,26,32,34-36H,10-13H2,(H2,28,30)(H,29,33)(H,37,38)/t19-,21-,22-,23+,24-,26-/m0/s1", "smiles": "Nc1nc(CC(=O)Nc2ccc(CCN(C[C@H](O)c3ccccc3)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)cs1" }, { "compound_id": 2128519, "pref_name": "TRAMADOL", "inchikey": "TVYLLZQTGLZFBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3", "smiles": "COc1cccc(C2(O)CCCCC2CN(C)C)c1" }, { "compound_id": 2122855, "pref_name": "ACETAZOLAMIDE SODIUM", "inchikey": "MRSXAJAOWWFZJJ-UHFFFAOYSA-M", "inchi": "InChI=1S/C4H6N4O3S2.Na/c1-2(9)6-3-7-8-4(12-3)13(5,10)11;/h1H3,(H3,5,6,7,9,10,11);/q;+1/p-1", "smiles": "CC(=O)Nc1nnc(S([NH-])(=O)=O)s1.[Na+]" }, { "compound_id": 2321871, "pref_name": "AMG-900", "inchikey": "IVUGFMLRJOCGAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H21N7OS/c1-17-15-24(37-16-17)25-20-5-2-3-6-21(20)26(35-34-25)32-18-8-10-19(11-9-18)36-27-22(7-4-13-30-27)23-12-14-31-28(29)33-23/h2-16H,1H3,(H,32,35)(H2,29,31,33)", "smiles": "Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1" }, { "compound_id": 2127636, "pref_name": "ORM-12741", "inchikey": "OCUKPFWNSAAHRP-QZTJIDSGSA-N", "inchi": "InChI=1S/C18H23NO2/c1-18(12-20-2)9-5-10-19-11-8-14-13-6-3-4-7-15(13)21-16(14)17(18)19/h3-4,6-7,17H,5,8-12H2,1-2H3/t17-,18-/m1/s1", "smiles": "COC[C@@]1(C)CCCN2CCc3c(oc4ccccc34)[C@@H]21" }, { "compound_id": 2131850, "pref_name": "APC-100", "inchikey": "SEBPXHSZHLFWRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-8-9(2)13-11(10(3)12(8)15)6-7-14(4,5)16-13/h15H,6-7H2,1-5H3", "smiles": "Cc1c(C)c2c(c(C)c1O)CCC(C)(C)O2" }, { "compound_id": 2126545, "pref_name": "EFATUTAZONE", "inchikey": "JCYNMRJCUYVDBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26N4O4S/c1-15-10-20(11-16(2)25(15)28)35-19-8-9-21-22(13-19)31(3)24(29-21)14-34-18-6-4-17(5-7-18)12-23-26(32)30-27(33)36-23/h4-11,13,23H,12,14,28H2,1-3H3,(H,30,32,33)", "smiles": "Cc1cc(Oc2ccc3nc(COc4ccc(CC5SC(=O)NC5=O)cc4)n(C)c3c2)cc(C)c1N" }, { "compound_id": 2320307, "pref_name": "EDETIC ACID", "inchikey": "KCXVZYZYPLLWCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)", "smiles": "O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O" }, { "compound_id": 2128568, "pref_name": "TU-100", "inchikey": "KAYRGFYBCCETPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13NO3/c1-21-16-10-6-2-3-7-11(10)20(24)17(21)15-14(16)18(22)12-8-4-5-9-13(12)19(15)23/h2-9,16-17H,1H3", "smiles": "CN1C2C(=O)c3ccccc3C1C1=C2C(=O)c2ccccc2C1=O" }, { "compound_id": 2128561, "pref_name": "TROPISETRON", "inchikey": "ZNRGQMMCGHDTEI-ITGUQSILSA-N", "inchi": "InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13+", "smiles": "CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)c1c[nH]c3ccccc13)C2" }, { "compound_id": 2319729, "pref_name": "DAVALINTIDE ACETATE", "inchikey": "NVUKDWGDTWGJSK-QDABQXQZSA-N", "inchi": "InChI=1S/C152H248N50O49S2.C2H4O2/c1-66(2)48-91(189-143(245)113(70(9)10)195-140(242)103-64-253-252-63-102(193-122(224)83(154)24-18-19-43-153)139(241)188-97(56-108(158)216)135(237)200-115(73(13)206)144(246)174-71(11)121(223)196-116(74(14)207)148(250)194-103)123(225)171-59-110(218)175-84(25-20-44-168-150(161)162)124(226)183-94(51-69(7)8)132(234)192-101(62-204)138(240)180-87(37-40-105(155)213)126(228)178-89(39-42-112(220)221)127(229)185-93(50-68(5)6)131(233)186-95(54-80-58-167-65-173-80)133(235)177-85(26-21-45-169-151(163)164)125(227)184-92(49-67(3)4)130(232)179-88(38-41-106(156)214)129(231)199-119(77(17)210)147(249)191-99(53-79-31-35-82(212)36-32-79)149(251)202-47-23-28-104(202)141(243)181-86(27-22-46-170-152(165)166)128(230)198-118(76(16)209)146(248)190-98(57-109(159)217)136(238)197-114(72(12)205)142(244)172-60-111(219)176-100(61-203)137(239)187-96(55-107(157)215)134(236)201-117(75(15)208)145(247)182-90(120(160)222)52-78-29-33-81(211)34-30-78;1-2(3)4/h29-36,58,65-77,83-104,113-119,203-212H,18-28,37-57,59-64,153-154H2,1-17H3,(H2,155,213)(H2,156,214)(H2,157,215)(H2,158,216)(H2,159,217)(H2,160,222)(H,167,173)(H,171,225)(H,172,244)(H,174,246)(H,175,218)(H,176,219)(H,177,235)(H,178,228)(H,179,232)(H,180,240)(H,181,243)(H,182,247)(H,183,226)(H,184,227)(H,185,229)(H,186,233)(H,187,239)(H,188,241)(H,189,245)(H,190,248)(H,191,249)(H,192,234)(H,193,224)(H,194,250)(H,195,242)(H,196,223)(H,197,238)(H,198,230)(H,199,231)(H,200,237)(H,201,236)(H,220,221)(H4,161,162,168)(H4,163,164,169)(H4,165,166,170);1H3,(H,3,4)/t71-,72+,73-,74-,75+,76-,77-,83-,84-,85-,86-,87-,88+,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,113-,114-,115-,116-,117-,118-,119-;/m0./s1", "smiles": "CC(=O)O.CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@H](C)O)C(=O)N1)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@H](C)O)[C@H](C)O" }, { "compound_id": 2123389, "pref_name": "CERULETIDE DIETHYLAMINE", "inchikey": "FHDKSYKZXIFRKJ-CBCFNHQSSA-N", "inchi": "InChI=1S/C58H73N13O21S2.C4H11N/c1-29(72)49(71-57(87)40(23-31-12-14-33(15-13-31)92-94(89,90)91)68-56(86)43(26-48(78)79)69-52(82)37(16-18-44(59)73)65-51(81)36-17-19-45(74)63-36)58(88)62-28-46(75)64-41(24-32-27-61-35-11-7-6-10-34(32)35)54(84)66-38(20-21-93-2)53(83)70-42(25-47(76)77)55(85)67-39(50(60)80)22-30-8-4-3-5-9-30;1-3-5-4-2/h3-15,27,29,36-43,49,61,72H,16-26,28H2,1-2H3,(H2,59,73)(H2,60,80)(H,62,88)(H,63,74)(H,64,75)(H,65,81)(H,66,84)(H,67,85)(H,68,86)(H,69,82)(H,70,83)(H,71,87)(H,76,77)(H,78,79)(H,89,90,91);5H,3-4H2,1-2H3/t29-,36+,37+,38+,39+,40+,41+,42+,43+,49+;/m1./s1", "smiles": "CCNCC.CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O" }, { "compound_id": 2125874, "pref_name": "ATRASENTAN HYDROCHLORIDE", "inchikey": "IJFUJIFSUKPWCZ-SQMFDTLJSA-N", "inchi": "InChI=1S/C29H38N2O6.ClH/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20;/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34);1H/t23-,27-,28+;/m1./s1", "smiles": "CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1.Cl" }, { "compound_id": 2320850, "pref_name": "METHYLATROPINE", "inchikey": "PIPAJLPNWZMYQA-KNCRFDSUSA-N", "inchi": "InChI=1S/C18H26NO3/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13/h3-7,14-17,20H,8-12H2,1-2H3/q+1/t14-,15+,16+,17?", "smiles": "C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2" }, { "compound_id": 2126408, "pref_name": "DAUNORUBICIN", "inchikey": "STQGQHZAVUOBTE-VGBVRHCVSA-N", "inchi": "InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1", "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1" }, { "compound_id": 2126977, "pref_name": "IFENPRODIL TARTRATE", "inchikey": "FFYMSFGBEJMSFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27NO2.C4H6O6/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17;5-1(3(7)8)2(6)4(9)10/h2-10,16,18,21,23-24H,11-15H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)", "smiles": "CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1.O=C(O)C(O)C(O)C(=O)O" }, { "compound_id": 2318723, "pref_name": "PHENOXYPROPAZINE", "inchikey": "QNEXFJFTGQBXBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2O/c1-8(11-10)7-12-9-5-3-2-4-6-9/h2-6,8,11H,7,10H2,1H3", "smiles": "CC(COc1ccccc1)NN" }, { "compound_id": 2126539, "pref_name": "EDOTECARIN", "inchikey": "QMVPQBFHUJZJCS-NTKFZFFISA-N", "inchi": "InChI=1S/C29H28N4O11/c34-7-10(8-35)31-33-27(42)20-18-13-3-1-11(37)5-15(13)30-22(18)23-19(21(20)28(33)43)14-4-2-12(38)6-16(14)32(23)29-26(41)25(40)24(39)17(9-36)44-29/h1-6,10,17,24-26,29-31,34-41H,7-9H2/t17-,24-,25+,26-,29-/m1/s1", "smiles": "O=C1c2c(c3c4ccc(O)cc4n([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NC(CO)CO" }, { "compound_id": 2123009, "pref_name": "AMPHETAMINE", "inchikey": "KWTSXDURSIMDCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3", "smiles": "CC(N)Cc1ccccc1" }, { "compound_id": 2323842, "pref_name": "ALECTINIB", "inchikey": "KDGFLJKFZUIJMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3", "smiles": "CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O" }, { "compound_id": 2318806, "pref_name": "VERUBECESTAT", "inchikey": "YHYKUSGACIYRML-KRWDZBQOSA-N", "inchi": "InChI=1S/C17H17F2N5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1", "smiles": "CN1C(=N)N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CS1(=O)=O" }, { "compound_id": 2123199, "pref_name": "BEXAROTENE", "inchikey": "NAVMQTYZDKMPEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)", "smiles": "C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C" }, { "compound_id": 2320703, "pref_name": "AMP579", "inchikey": "CKQOOYMMAAPDKH-NXKGBEFYSA-N", "inchi": "InChI=1S/C22H28ClN5O3S/c1-3-12(9-17-15(23)6-8-32-17)27-20-13-5-7-28(21(13)26-11-25-20)16-10-14(18(29)19(16)30)22(31)24-4-2/h5-8,11-12,14,16,18-19,29-30H,3-4,9-10H2,1-2H3,(H,24,31)(H,25,26,27)/t12?,14-,16?,18+,19-/m0/s1", "smiles": "CCNC(=O)[C@H]1CC(n2ccc3c(NC(CC)Cc4sccc4Cl)ncnc32)[C@H](O)[C@@H]1O" }, { "compound_id": 2123515, "pref_name": "COBIMETINIB FUMARATE", "inchikey": "RESIMIUSNACMNW-BXRWSSRYSA-N", "inchi": "InChI=1S/2C21H21F3IN3O2.C4H4O4/c2*22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17;5-3(6)1-2-4(7)8/h2*4-7,9,17,26-27,30H,1-3,8,10-11H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*17-;/m00./s1", "smiles": "O=C(O)/C=C/C(=O)O.O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1.O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1" }, { "compound_id": 2137799, "pref_name": "2-(4-(2-(2-AMINOTHIAZOL-4-YL)ACETAMIDO)PHENYL)ACETIC ACID TRIFLUOROACETATE", "inchikey": "BXGCQOKOUKKSHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N3O3S.C2HF3O2/c14-13-16-10(7-20-13)6-11(17)15-9-3-1-8(2-4-9)5-12(18)19;3-2(4,5)1(6)7/h1-4,7H,5-6H2,(H2,14,16)(H,15,17)(H,18,19);(H,6,7)", "smiles": "Nc1nc(CC(=O)Nc2ccc(CC(=O)O)cc2)cs1.O=C(O)C(F)(F)F" }, { "compound_id": 2322157, "pref_name": "SELITRECTINIB", "inchikey": "OEBIHOVSAMBXIB-SJKOYZFVSA-N", "inchi": "InChI=1S/C20H21FN6O/c1-12-4-5-16-14(9-13(21)10-22-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-23-27)20(28)24-12/h6,8-12,17H,2-5,7H2,1H3,(H,24,28)/t12-,17-/m1/s1", "smiles": "C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1" }, { "compound_id": 2124722, "pref_name": "NALDEMEDINE TOSYLATE", "inchikey": "WCYDLROFMZJJLE-RTMHEQJQSA-N", "inchi": "InChI=1S/C32H34N4O6.C7H8O3S/c1-30(2,29-33-27(35-42-29)18-6-4-3-5-7-18)34-28(39)20-15-32(40)22-14-19-10-11-21(37)25-23(19)31(32,26(41-25)24(20)38)12-13-36(22)16-17-8-9-17;1-6-2-4-7(5-3-6)11(8,9)10/h3-7,10-11,17,22,26,37-38,40H,8-9,12-16H2,1-2H3,(H,34,39);2-5H,1H3,(H,8,9,10)/t22-,26+,31+,32-;/m1./s1", "smiles": "CC(C)(NC(=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1)c1nc(-c2ccccc2)no1.Cc1ccc(S(=O)(=O)O)cc1" }, { "compound_id": 2320089, "pref_name": "TRORILUZOLE HYDROCHLORIDE", "inchikey": "ZRZLEMQBDKNTLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16F3N5O4S.ClH/c1-23(13(26)6-20-11(24)5-19)7-12(25)22-14-21-9-3-2-8(4-10(9)28-14)27-15(16,17)18;/h2-4H,5-7,19H2,1H3,(H,20,24)(H,21,22,25);1H", "smiles": "CN(CC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1)C(=O)CNC(=O)CN.Cl" }, { "compound_id": 2124614, "pref_name": "METHADONE HYDROCHLORIDE", "inchikey": "FJQXCDYVZAHXNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27NO.ClH/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,17H,5,16H2,1-4H3;1H", "smiles": "CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1.Cl" }, { "compound_id": 2322003, "pref_name": "MEPHOBARBITAL", "inchikey": "ALARQZQTBTVLJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)", "smiles": "CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O" }, { "compound_id": 2320275, "pref_name": "AMDINOCILLIN PIVOXIL", "inchikey": "NPGNOVNWUSPMDP-UTEPHESZSA-N", "inchi": "InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/b22-12+/t14-,15+,17-/m1/s1", "smiles": "CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](/N=C/N3CCCCCC3)[C@H]2SC1(C)C" }, { "compound_id": 2127361, "pref_name": "MIFAMURTIDE", "inchikey": "JMUHBNWAORSSBD-WKYWBUFDSA-N", "inchi": "InChI=1S/C59H109N6O19P/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-50(69)79-40-46(83-51(70)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)41-81-85(77,78)80-38-37-61-56(73)42(3)62-49(68)36-35-47(55(60)72)65-57(74)43(4)63-58(75)44(5)82-54-52(64-45(6)67)59(76)84-48(39-66)53(54)71/h42-44,46-48,52-54,59,66,71,76H,7-41H2,1-6H3,(H2,60,72)(H,61,73)(H,62,68)(H,63,75)(H,64,67)(H,65,74)(H,77,78)/t42-,43-,44+,46+,47+,48+,52+,53+,54+,59?/m0/s1", "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)[C@H](C)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C(N)=O)OC(=O)CCCCCCCCCCCCCCC" }, { "compound_id": 2123482, "pref_name": "CLARITHROMYCIN", "inchikey": "AGOYDEPGAOXOCK-KCBOHYOISA-N", "inchi": "InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1", "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O" }, { "compound_id": 2124677, "pref_name": "MIFEPRISTONE", "inchikey": "VKHAHZOOUSRJNA-GCNJZUOMSA-N", "inchi": "InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1", "smiles": "CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C" }, { "compound_id": 2123421, "pref_name": "CHLOROTHIAZIDE SODIUM", "inchikey": "CPIWHAFLBZQYLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClN3O4S2.Na/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5;/h1-3H,(H2-,9,10,11,12,13);/q-1;+1", "smiles": "NS(=O)(=O)c1cc2c(cc1Cl)N=C[N-]S2(=O)=O.[Na+]" }, { "compound_id": 2123356, "pref_name": "CEFORANIDE", "inchikey": "SLAYUXIURFNXPG-CRAIPNDOSA-N", "inchi": "InChI=1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/t15-,18-/m1/s1", "smiles": "NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12" }, { "compound_id": 2138233, "pref_name": "3,4-DIHYDROXYPHENYLACETONE", "inchikey": "JQXBETDGCMQLMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-6(10)4-7-2-3-8(11)9(12)5-7/h2-3,5,11-12H,4H2,1H3", "smiles": "CC(=O)Cc1ccc(O)c(O)c1" }, { "compound_id": 2321536, "pref_name": "AT-7519", "inchikey": "OVPNQJVDAFNBDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)", "smiles": "O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl" }, { "compound_id": 2123048, "pref_name": "ASCORBIC ACID", "inchikey": "CIWBSHSKHKDKBQ-JLAZNSOCSA-N", "inchi": "InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1", "smiles": "O=C1O[C@H]([C@@H](O)CO)C(O)=C1O" }, { "compound_id": 2127827, "pref_name": "PIBRENTASVIR", "inchikey": "VJYSBPDEJWLKKJ-NLIMODCCSA-N", "inchi": "InChI=1S/C57H65F5N10O8/c1-29(77-3)49(67-56(75)79-5)54(73)70-19-7-9-47(70)52-63-41-25-35(37(59)27-43(41)65-52)45-15-16-46(72(45)34-23-39(61)51(40(62)24-34)69-21-17-32(18-22-69)31-11-13-33(58)14-12-31)36-26-42-44(28-38(36)60)66-53(64-42)48-10-8-20-71(48)55(74)50(30(2)78-4)68-57(76)80-6/h11-14,23-30,32,45-50H,7-10,15-22H2,1-6H3,(H,63,65)(H,64,66)(H,67,75)(H,68,76)/t29-,30-,45-,46-,47+,48+,49+,50+/m1/s1", "smiles": "COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc([C@H]3CC[C@H](c4cc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]c5cc4F)N3c3cc(F)c(N4CCC(c5ccc(F)cc5)CC4)c(F)c3)c(F)cc2[nH]1)[C@@H](C)OC" }, { "compound_id": 2128153, "pref_name": "SCOPOLAMINE HYDROBROMIDE", "inchikey": "LACQPOBCQQPVIT-SEYKEWMNSA-N", "inchi": "InChI=1S/C17H21NO4.BrH.3H2O/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10;;;;/h2-6,11-16,19H,7-9H2,1H3;1H;3*1H2/t11-,12-,13-,14+,15-,16+;;;;/m1..../s1", "smiles": "Br.CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21.O.O.O" }, { "compound_id": 2126641, "pref_name": "ESREBOXETINE", "inchikey": "CBQGYUDMJHNJBX-OALUTQOASA-N", "inchi": "InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1", "smiles": "CCOc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1" }, { "compound_id": 2125202, "pref_name": "SAQUINAVIR", "inchikey": "QWAXKHKRTORLEM-UGJKXSETSA-N", "inchi": "InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1", "smiles": "CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1" }, { "compound_id": 2127380, "pref_name": "MIROGABALIN", "inchikey": "FTBQORVNHOIASH-CKYFFXLPSA-N", "inchi": "InChI=1S/C12H19NO2/c1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8/h4,9-10H,2-3,5-7,13H2,1H3,(H,14,15)/t9-,10-,12-/m1/s1", "smiles": "CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)O" }, { "compound_id": 2126849, "pref_name": "GIVINOSTAT", "inchikey": "YALNUENQHAQXEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27N3O4/c1-3-27(4-2)15-17-5-7-21-14-18(6-8-20(21)13-17)16-31-24(29)25-22-11-9-19(10-12-22)23(28)26-30/h5-14,30H,3-4,15-16H2,1-2H3,(H,25,29)(H,26,28)", "smiles": "CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(C(=O)NO)cc3)ccc2c1" }, { "compound_id": 2126186, "pref_name": "CEFPODOXIME", "inchikey": "WYUSVOMTXWRGEK-HBWVYFAYSA-N", "inchi": "InChI=1S/C15H17N5O6S2/c1-25-3-6-4-27-13-9(12(22)20(13)10(6)14(23)24)18-11(21)8(19-26-2)7-5-28-15(16)17-7/h5,9,13H,3-4H2,1-2H3,(H2,16,17)(H,18,21)(H,23,24)/b19-8-/t9-,13-/m1/s1", "smiles": "COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\\OC)c3csc(N)n3)[C@H]2SC1" }, { "compound_id": 2322239, "pref_name": "FONADELPAR", "inchikey": "WWKYLBGQYALEDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23F3N2O4S/c1-13(2)23-21(35-24(29-23)15-4-6-16(7-5-15)25(26,27)28)9-8-18-17-10-14(3)19(33-12-22(31)32)11-20(17)34-30-18/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,31,32)", "smiles": "Cc1cc2c(CCc3sc(-c4ccc(C(F)(F)F)cc4)nc3C(C)C)noc2cc1OCC(=O)O" }, { "compound_id": 2319220, "pref_name": "CETYL ALCOHOL", "inchikey": "BXWNKGSJHAJOGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3", "smiles": "CCCCCCCCCCCCCCCCO" }, { "compound_id": 2127536, "pref_name": "NICOBOXIL", "inchikey": "IZJRISIINLJVBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO3/c1-2-3-7-15-8-9-16-12(14)11-5-4-6-13-10-11/h4-6,10H,2-3,7-9H2,1H3", "smiles": "CCCCOCCOC(=O)c1cccnc1" }, { "compound_id": 2127003, "pref_name": "INARIGIVIR", "inchikey": "LYMICVBGNUEHGE-FUQPUAIBSA-N", "inchi": "InChI=1S/C20H26N7O10PS/c1-33-16-15(10(5-28)36-19(16)26-3-2-12(30)25-20(26)31)37-38(32,39)34-6-11-9(29)4-13(35-11)27-8-24-14-17(21)22-7-23-18(14)27/h2-3,7-11,13,15-16,19,28-29H,4-6H2,1H3,(H,32,39)(H2,21,22,23)(H,25,30,31)/t9-,10+,11+,13+,15+,16+,19+,38?/m0/s1", "smiles": "CO[C@@H]1[C@H](OP(=O)(S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O" }, { "compound_id": 2126949, "pref_name": "HYPERICIN", "inchikey": "BTXNYTINYBABQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,31-36H,1-2H3", "smiles": "Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65" }, { "compound_id": 2128371, "pref_name": "TASELISIB", "inchikey": "BEUQXVWXFDOSAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N8O2/c1-14(2)32-22(27-15(3)29-32)19-13-30-8-9-34-20-10-16(6-7-18(20)21(30)28-19)17-11-26-31(12-17)24(4,5)23(25)33/h6-7,10-14H,8-9H2,1-5H3,(H2,25,33)", "smiles": "Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)(C)C(N)=O)c4)cc2OCC3)n(C(C)C)n1" }, { "compound_id": 2319485, "pref_name": "CAMOSTAT", "inchikey": "XASIMHXSUQUHLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N4O5/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22/h3-10H,11-12H2,1-2H3,(H4,21,22,23)", "smiles": "CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1" }, { "compound_id": 2321708, "pref_name": "NAVOXIMOD", "inchikey": "YGACXVRLDHEXKY-WXRXAMBDSA-N", "inchi": "InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11-,12-,15-,17+/m0/s1", "smiles": "O[C@H](C[C@H]1c2c(F)cccc2-c2cncn21)[C@H]1CC[C@H](O)CC1" }, { "compound_id": 2126902, "pref_name": "HC-1119", "inchikey": "WXCXUHSOUPDCQV-HPRDVNIFSA-N", "inchi": "InChI=1S/C21H16F4N4O2S/c1-20(2)18(31)28(12-5-4-11(10-26)15(8-12)21(23,24)25)19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h4-9H,1-3H3,(H,27,30)/i3D3", "smiles": "[2H]C([2H])([2H])NC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F" }, { "compound_id": 2321353, "pref_name": "MIP-1095", "inchikey": "LFEGKCKGGNXWDV-KBPBESRZSA-N", "inchi": "InChI=1S/C19H25IN4O8/c20-11-4-6-12(7-5-11)22-18(31)21-10-2-1-3-13(16(27)28)23-19(32)24-14(17(29)30)8-9-15(25)26/h4-7,13-14H,1-3,8-10H2,(H,25,26)(H,27,28)(H,29,30)(H2,21,22,31)(H2,23,24,32)/t13-,14-/m0/s1", "smiles": "O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1ccc(I)cc1)C(=O)O)C(=O)O" }, { "compound_id": 2319053, "pref_name": "SRX246", "inchikey": "ZPKHVQNRKMCYGL-AFAPVMNMSA-N", "inchi": "InChI=1S/C43H48F3N5O5/c1-29(32-16-11-17-33(26-32)43(44,45)46)47-40(53)36(27-38(52)49-24-20-34(21-25-49)48-22-9-4-10-23-48)50-35(19-18-30-12-5-2-6-13-30)39(41(50)54)51-37(28-56-42(51)55)31-14-7-3-8-15-31/h2-3,5-8,11-19,26,29,34-37,39H,4,9-10,20-25,27-28H2,1H3,(H,47,53)/b19-18+/t29-,35-,36-,37-,39+/m1/s1", "smiles": "C[C@@H](NC(=O)[C@@H](CC(=O)N1CCC(N2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1)c1cccc(C(F)(F)F)c1" }, { "compound_id": 2127568, "pref_name": "NORTRIPTYLINE", "inchikey": "PHVGLTMQBUFIQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3", "smiles": "CNCCC=C1c2ccccc2CCc2ccccc21" }, { "compound_id": 2128551, "pref_name": "TRIMETAZIDINE", "inchikey": "UHWVSEOVJBQKBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22N2O3/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16/h4-5,15H,6-10H2,1-3H3", "smiles": "COc1ccc(CN2CCNCC2)c(OC)c1OC" }, { "compound_id": 2319207, "pref_name": "LY-2090314", "inchikey": "HRJWTAWVFDCTGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H25FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9,12-14,16H,1,3-4,7-8,10-11,15H2,(H,31,36,37)", "smiles": "O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2" }, { "compound_id": 2124491, "pref_name": "LINAGLIPTIN", "inchikey": "LTXREWYXXSTFRX-QGZVFWFLSA-N", "inchi": "InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/t17-/m1/s1", "smiles": "CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C" }, { "compound_id": 2319475, "pref_name": "CEFIDEROCOL SULFATE TOSYLATE", "inchikey": "QNMVZYPDWLKAJC-RXVBEKIDSA-N", "inchi": "InChI=1S/3C30H34ClN7O10S2.4C7H8O3S.H2O4S.H2O/c3*1-30(2,28(46)47)48-36-19(16-13-50-29(32)34-16)24(42)35-20-25(43)37-21(27(44)45)14(12-49-26(20)37)11-38(8-3-4-9-38)10-7-33-23(41)15-5-6-17(39)22(40)18(15)31;4*1-6-2-4-7(5-3-6)11(8,9)10;1-5(2,3)4;/h3*5-6,13,20,26H,3-4,7-12H2,1-2H3,(H7-,32,33,34,35,36,39,40,41,42,44,45,46,47);4*2-5H,1H3,(H,8,9,10);(H2,1,2,3,4);1H2/t3*20-,26-;;;;;;/m111....../s1", "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O.CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O.CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O.O=S(=O)([O-])[O-]" }, { "compound_id": 2319611, "pref_name": "NEOANDROGRAPHOLIDE", "inchikey": "YGCYRQKJYWQXHG-RDNQFMDVSA-N", "inchi": "InChI=1S/C26H40O8/c1-15-5-8-19-25(2,14-33-24-22(30)21(29)20(28)18(13-27)34-24)10-4-11-26(19,3)17(15)7-6-16-9-12-32-23(16)31/h9,17-22,24,27-30H,1,4-8,10-14H2,2-3H3/t17-,18-,19-,20-,21+,22-,24-,25+,26+/m1/s1", "smiles": "C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1CCC1=CCOC1=O" }, { "compound_id": 2318594, "pref_name": "ALUMINUM SULFATE", "inchikey": "DIZPMCHEQGEION-UHFFFAOYSA-H", "inchi": "InChI=1S/2Al.3H2O4S/c;;3*1-5(2,3)4/h;;3*(H2,1,2,3,4)/q2*+3;;;/p-6", "smiles": "O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[Al+3]" }, { "compound_id": 2321634, "pref_name": "LUNACALCIPOL", "inchikey": "RFQHCLMGLJGZNV-UXXOMSPDSA-N", "inchi": "InChI=1S/C28H42O4S/c1-19(9-8-16-33(31,32)27(3,4)5)24-13-14-25-21(10-7-15-28(24,25)6)11-12-22-17-23(29)18-26(30)20(22)2/h8,11-13,16,19,23,25-26,29-30H,2,7,9-10,14-15,17-18H2,1,3-6H3/b16-8+,21-11+,22-12-/t19-,23-,25+,26+,28-/m1/s1", "smiles": "C=C1/C(=C\\C=C2/CCC[C@]3(C)C([C@H](C)C/C=C/S(=O)(=O)C(C)(C)C)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O" }, { "compound_id": 2125773, "pref_name": "AMITHIOZONE", "inchikey": "SRVJKTDHMYAMHA-WUXMJOGZSA-N", "inchi": "InChI=1S/C10H12N4OS/c1-7(15)13-9-4-2-8(3-5-9)6-12-14-10(11)16/h2-6H,1H3,(H,13,15)(H3,11,14,16)/b12-6+", "smiles": "CC(=O)Nc1ccc(/C=N/NC(N)=S)cc1" }, { "compound_id": 2125557, "pref_name": "UMECLIDINIUM BROMIDE", "inchikey": "PEJHHXHHNGORMP-UHFFFAOYSA-M", "inchi": "InChI=1S/C29H34NO2.BrH/c31-29(26-12-6-2-7-13-26,27-14-8-3-9-15-27)28-16-19-30(20-17-28,21-18-28)22-23-32-24-25-10-4-1-5-11-25;/h1-15,31H,16-24H2;1H/q+1;/p-1", "smiles": "OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2.[Br-]" }, { "compound_id": 2319497, "pref_name": "PHENYLPROPANOLAMINE HYDROCHLORIDE", "inchikey": "DYWNLSQWJMTVGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO.ClH/c1-7(10)9(11)8-5-3-2-4-6-8;/h2-7,9,11H,10H2,1H3;1H", "smiles": "CC(N)C(O)c1ccccc1.Cl" }, { "compound_id": 2319361, "pref_name": "DURLOBACTAM SODIUM", "inchikey": "WHHNOICWPZIYKI-IBTYICNHSA-M", "inchi": "InChI=1S/C8H11N3O6S.Na/c1-4-2-5-3-10(6(4)7(9)12)8(13)11(5)17-18(14,15)16;/h2,5-6H,3H2,1H3,(H2,9,12)(H,14,15,16);/q;+1/p-1/t5-,6+;/m1./s1", "smiles": "CC1=C[C@@H]2CN(C(=O)N2OS(=O)(=O)[O-])[C@@H]1C(N)=O.[Na+]" }, { "compound_id": 2125990, "pref_name": "BINDARIT", "inchikey": "MTHORRSSURHQPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O3/c1-19(2,18(22)23)24-13-16-15-10-6-7-11-17(15)21(20-16)12-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,22,23)", "smiles": "CC(C)(OCc1nn(Cc2ccccc2)c2ccccc12)C(=O)O" }, { "compound_id": 2133101, "pref_name": "SODIUM FOLINATE", "inchikey": "FSDMNNPYPVJNAT-RIWFDJIXSA-L", "inchi": "InChI=1S/C20H23N7O7.2Na/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30;;/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32);;/q;2*+1/p-2/t12?,13-;;/m0../s1", "smiles": "Nc1nc(O)c2c(n1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O.[Na+].[Na+]" }, { "compound_id": 2318969, "pref_name": "DIPIPANONE", "inchikey": "SVDHSZFEQYXRDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H31NO/c1-3-23(26)24(21-13-7-4-8-14-21,22-15-9-5-10-16-22)19-20(2)25-17-11-6-12-18-25/h4-5,7-10,13-16,20H,3,6,11-12,17-19H2,1-2H3", "smiles": "CCC(=O)C(CC(C)N1CCCCC1)(c1ccccc1)c1ccccc1" }, { "compound_id": 2318778, "pref_name": "CYC-116", "inchikey": "GPSZYOIFQZPWEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N6OS/c1-12-16(26-17(19)21-12)15-6-7-20-18(23-15)22-13-2-4-14(5-3-13)24-8-10-25-11-9-24/h2-7H,8-11H2,1H3,(H2,19,21)(H,20,22,23)", "smiles": "Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1" }, { "compound_id": 2320337, "pref_name": "TELOTRISTAT", "inchikey": "NCLGDOBQAWBXRA-PGRDOPGGSA-N", "inchi": "InChI=1S/C25H22ClF3N6O3/c1-13-8-9-35(34-13)20-11-16(26)6-7-17(20)22(25(27,28)29)38-21-12-19(32-24(31)33-21)15-4-2-14(3-5-15)10-18(30)23(36)37/h2-9,11-12,18,22H,10,30H2,1H3,(H,36,37)(H2,31,32,33)/t18-,22+/m0/s1", "smiles": "Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(-c3ccc(C[C@H](N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)n1" }, { "compound_id": 2124155, "pref_name": "HELIUM", "inchikey": "SWQJXJOGLNCZEY-UHFFFAOYSA-N", "inchi": "InChI=1S/He", "smiles": "[He]" }, { "compound_id": 2319115, "pref_name": "HYALURONATE SODIUM", "inchikey": "MAKUBRYLFHZREJ-JWBQXVCJSA-M", "inchi": "InChI=1S/C14H23NO11.Na/c1-4(17)15-5-2-6(18)7(3-16)24-14(5)26-10-8(19)9(20)13(23)25-11(10)12(21)22;/h5-11,13-14,16,18-20,23H,2-3H2,1H3,(H,15,17)(H,21,22);/q;+1/p-1/t5-,6+,7-,8-,9-,10+,11+,13-,14+;/m1./s1", "smiles": "CC(=O)N[C@@H]1C[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](C(=O)[O-])O[C@@H](O)[C@H](O)[C@H]1O.[Na+]" }, { "compound_id": 2129761, "pref_name": "PROCYSTEINE", "inchikey": "BMLMGCPTLHPWPY-REOHCLBHSA-N", "inchi": "InChI=1S/C4H5NO3S/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7)/t2-/m0/s1", "smiles": "O=C1N[C@H](C(=O)O)CS1" }, { "compound_id": 2324390, "pref_name": "EXICORILANT", "inchikey": "HWJYJKAURRIWJM-GKVSMKOHSA-N", "inchi": "InChI=1S/C26H23F4N7O3S/c1-35-32-14-23(34-35)41(39,40)36-9-7-17-11-22-16(13-33-37(22)20-4-2-19(27)3-5-20)12-25(17,15-36)24(38)21-10-18(6-8-31-21)26(28,29)30/h2-6,8,10,13-14,17H,7,9,11-12,15H2,1H3/t17-,25-/m0/s1", "smiles": "Cn1ncc(S(=O)(=O)N2CC[C@H]3Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)n1" }, { "compound_id": 2126782, "pref_name": "FOTEMUSTINE", "inchikey": "YAKWPXVTIGTRJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H19ClN3O5P/c1-4-17-19(16,18-5-2)8(3)11-9(14)13(12-15)7-6-10/h8H,4-7H2,1-3H3,(H,11,14)", "smiles": "CCOP(=O)(OCC)C(C)NC(=O)N(CCCl)N=O" }, { "compound_id": 2127509, "pref_name": "NEMIRALISIB", "inchikey": "MCIDWGZGWVSZMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H28N6O/c1-17(2)32-10-8-31(9-11-32)16-19-14-28-26(33-19)22-12-18(13-25-23(22)15-29-30-25)20-4-3-5-24-21(20)6-7-27-24/h3-7,12-15,17,27H,8-11,16H2,1-2H3,(H,29,30)", "smiles": "CC(C)N1CCN(Cc2cnc(-c3cc(-c4cccc5[nH]ccc45)cc4[nH]ncc34)o2)CC1" }, { "compound_id": 2125694, "pref_name": "ADAVOSERTIB", "inchikey": "BKWJAKQVGHWELA-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31)", "smiles": "C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1" }, { "compound_id": 2319736, "pref_name": "GSK-461364", "inchikey": "ZHJGWYRLJUCMRT-QGZVFWFLSA-N", "inchi": "InChI=1S/C27H28F3N5O2S/c1-17(19-5-3-4-6-20(19)27(28,29)30)37-23-14-24(38-25(23)26(31)36)35-16-32-21-8-7-18(13-22(21)35)15-34-11-9-33(2)10-12-34/h3-8,13-14,16-17H,9-12,15H2,1-2H3,(H2,31,36)/t17-/m1/s1", "smiles": "C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F" }, { "compound_id": 2322048, "pref_name": "MARACICLATIDE", "inchikey": "SJMNAAWMJDURAY-QJAJOZKOSA-N", "inchi": "InChI=1S/C73H122N20O21S3/c1-46(92-109)72(3,4)83-27-22-48(23-28-84-73(5,6)47(2)93-110)21-26-78-59(96)20-13-19-58(95)77-24-12-8-11-17-51-66(104)90-55-43-116-117-44-56(91-68(106)53(38-63(100)101)86-60(97)39-82-64(102)50(87-69(55)107)18-14-25-81-71(75)76)70(108)88-52(37-49-15-9-7-10-16-49)67(105)89-54(42-115-45-62(99)85-51)65(103)80-30-32-112-34-36-113-35-33-111-31-29-79-61(98)41-114-40-57(74)94/h7,9-10,15-16,48,50-56,83-84,109-110H,8,11-14,17-45H2,1-6H3,(H2,74,94)(H,77,95)(H,78,96)(H,79,98)(H,80,103)(H,82,102)(H,85,99)(H,86,97)(H,87,107)(H,88,108)(H,89,105)(H,90,104)(H,91,106)(H,100,101)(H4,75,76,81)/t48?,50-,51-,52-,53-,54+,55-,56-/m0/s1", "smiles": "CC(=NO)C(C)(C)NCCC(CCNC(=O)CCCC(=O)NCCCCC[C@@H]1NC(=O)CSC[C@H](C(=O)NCCOCCOCCOCCNC(=O)COCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2)CCNC(C)(C)C(C)=NO" }, { "compound_id": 2124254, "pref_name": "ILOPROST", "inchikey": "HIFJCPQKFCZDDL-ACWOEMLNSA-N", "inchi": "InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15?,17-,18+,19-,20+,21+/m0/s1", "smiles": "CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O" }, { "compound_id": 2323725, "pref_name": "VORASIDENIB", "inchikey": "QCZAWDGAVJMPTA-RNFRBKRXSA-N", "inchi": "InChI=1S/C14H13ClF6N6/c1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21/h3-7H,1-2H3,(H2,22,23,25,26,27)/t6-,7-/m1/s1", "smiles": "C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(-c2cccc(Cl)n2)n1)C(F)(F)F" }, { "compound_id": 2137645, "pref_name": "7-HYDROXYETODOLAC", "inchikey": "LOALFJPXZIHKNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO4/c1-3-10-13(19)6-5-11-12-7-8-22-17(4-2,9-14(20)21)16(12)18-15(10)11/h5-6,18-19H,3-4,7-9H2,1-2H3,(H,20,21)", "smiles": "CCc1c(O)ccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3" }, { "compound_id": 2124287, "pref_name": "INSULIN DETEMIR", "inchikey": "UGOZVNFCFYTPAZ-IOXYNQHNSA-N", "inchi": 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"COCC(O)c1ccc(OCC(O)CNC(C)C)cc1" }, { "compound_id": 2322348, "pref_name": "TENATOPRAZOLE", "inchikey": "ZBFDAUIVDSSISP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N4O3S/c1-9-7-17-12(10(2)14(9)23-4)8-24(21)16-18-11-5-6-13(22-3)19-15(11)20-16/h5-7H,8H2,1-4H3,(H,18,19,20)", "smiles": "COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2n1" }, { "compound_id": 2319785, "pref_name": "TIRATRICOL", "inchikey": "UOWZUVNAGUAEQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)", "smiles": "O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1" }, { "compound_id": 2125681, "pref_name": "ACETYLCARNITINE", "inchikey": "RDHQFKQIGNGIED-MRVPVSSYSA-N", "inchi": "InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1", "smiles": "CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C" }, { "compound_id": 2124889, "pref_name": "PANTOPRAZOLE SODIUM", "inchikey": "YNWDKZIIWCEDEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14F2N3O4S.Na/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16;/h3-7,15H,8H2,1-2H3;/q-1;+1", "smiles": "COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[n-]2)c1OC.[Na+]" }, { "compound_id": 2138201, "pref_name": "PHENYLACETIC ACID", "inchikey": "WLJVXDMOQOGPHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)", "smiles": "O=C(O)Cc1ccccc1" }, { "compound_id": 2126021, "pref_name": "BMS-582949", "inchikey": "GDTQLZHHDRRBEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26N6O2/c1-4-9-23-22(30)17-11-28-19(14(17)3)20(24-12-25-28)27-18-10-15(6-5-13(18)2)21(29)26-16-7-8-16/h5-6,10-12,16H,4,7-9H2,1-3H3,(H,23,30)(H,26,29)(H,24,25,27)", "smiles": "CCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C" }, { "compound_id": 2137692, "pref_name": "6'-EXOMETHYLENE LOVASTATIN (LACTONE FORM)", "inchikey": "CUFUDDFNKHOQEC-HGQWONQESA-N", "inchi": 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"InChI=1S/C10H7Cl2NO/c1-5-2-3-6-7(11)4-8(12)10(14)9(6)13-5/h2-4,14H,1H3", "smiles": "Cc1ccc2c(Cl)cc(Cl)c(O)c2n1" }, { "compound_id": 2322225, "pref_name": "VENGLUSTAT", "inchikey": "YFHRCLAKZBDRHN-MRXNPFEDSA-N", "inchi": "InChI=1S/C20H24FN3O2S/c1-20(2,17-12-27-18(22-17)14-3-5-15(21)6-4-14)23-19(25)26-16-11-24-9-7-13(16)8-10-24/h3-6,12-13,16H,7-11H2,1-2H3,(H,23,25)/t16-/m1/s1", "smiles": "CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1" }, { "compound_id": 2319701, "pref_name": "MINAPRINE HYDROCHLORIDE", "inchikey": "GHKABPDNWHXLHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N4O.ClH/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21;/h2-6,13H,7-12H2,1H3,(H,18,20);1H", "smiles": "Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1.Cl" }, { "compound_id": 2128185, "pref_name": "SETMELANOTIDE", "inchikey": "HDHDTKMUACZDAA-PHNIDTBTSA-N", "inchi": "InChI=1S/C49H68N18O9S2/c1-26-41(70)63-37(20-30-22-55-25-59-30)46(75)64-35(18-28-10-4-3-5-11-28)44(73)62-34(15-9-17-57-49(53)54)43(72)65-36(19-29-21-58-32-13-7-6-12-31(29)32)45(74)66-38(40(50)69)23-77-78-24-39(47(76)60-26)67-42(71)33(61-27(2)68)14-8-16-56-48(51)52/h3-7,10-13,21-22,25-26,33-39,58H,8-9,14-20,23-24H2,1-2H3,(H2,50,69)(H,55,59)(H,60,76)(H,61,68)(H,62,73)(H,63,70)(H,64,75)(H,65,72)(H,66,74)(H,67,71)(H4,51,52,56)(H4,53,54,57)/t26-,33+,34+,35-,36+,37+,38+,39+/m1/s1", "smiles": "CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](C)NC1=O" }, { "compound_id": 2127022, "pref_name": "INIPARIB", "inchikey": "MDOJTZQKHMAPBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5IN2O3/c8-5-2-1-4(7(9)11)3-6(5)10(12)13/h1-3H,(H2,9,11)", "smiles": "NC(=O)c1ccc(I)c([N+](=O)[O-])c1" }, { "compound_id": 2321049, "pref_name": "TIPEPIDINE", "inchikey": "JWIXXNLOKOAAQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17NS2/c1-16-8-2-5-12(11-16)15(13-6-3-9-17-13)14-7-4-10-18-14/h3-4,6-7,9-10H,2,5,8,11H2,1H3", "smiles": "CN1CCCC(=C(c2cccs2)c2cccs2)C1" }, { "compound_id": 2318567, "pref_name": "BITOLTEROL", "inchikey": "FZGVEKPRDOIXJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,23,29-30H,17H2,1-5H3", "smiles": "Cc1ccc(C(=O)Oc2ccc(C(O)CNC(C)(C)C)cc2OC(=O)c2ccc(C)cc2)cc1" }, { "compound_id": 2124160, "pref_name": "HEXACHLOROPHENE", "inchikey": "ACGUYXCXAPNIKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2", "smiles": "Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl" }, { "compound_id": 2319109, "pref_name": "PECAVAPTAN", "inchikey": "AZXOTZCWQDJCLY-SJCJKPOMSA-N", "inchi": "InChI=1S/C22H19Cl2F3N6O3/c1-12(34)19-28-18(29-33(19)16-4-2-3-15(24)9-16)11-32-21(36)31(10-17(35)22(25,26)27)20(30-32)13-5-7-14(23)8-6-13/h2-9,12,17,34-35H,10-11H2,1H3/t12-,17-/m0/s1", "smiles": "C[C@H](O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1cccc(Cl)c1" }, { "compound_id": 2128088, "pref_name": "ROPIVACAINE", "inchikey": "ZKMNUMMKYBVTFN-HNNXBMFYSA-N", "inchi": "InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1", "smiles": "CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C" }, { "compound_id": 2126862, "pref_name": "GLUFOSFAMIDE", "inchikey": "PSVUJBVBCOISSP-SPFKKGSWSA-N", "inchi": "InChI=1S/C10H21Cl2N2O7P/c11-1-3-13-22(19,14-4-2-12)21-10-9(18)8(17)7(16)6(5-15)20-10/h6-10,15-18H,1-5H2,(H2,13,14,19)/t6-,7-,8+,9-,10+/m1/s1", "smiles": "O=P(NCCCl)(NCCCl)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" }, { "compound_id": 2126667, "pref_name": "EVOBRUTINIB", "inchikey": "QUIWHXQETADMGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H27N5O2/c1-2-22(31)30-14-12-18(13-15-30)16-27-25-23(24(26)28-17-29-25)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-11,17-18H,1,12-16H2,(H3,26,27,28,29)", "smiles": "C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1" }, { "compound_id": 2320383, "pref_name": "RX-518", "inchikey": "IDRGFNPZDVBSSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H28F2N6O2/c1-2-25(39)33-21-7-3-5-19(17-21)22-8-4-6-20-18-32-29(35-28(20)22)34-23-9-10-24(27(31)26(23)30)37-13-11-36(12-14-37)15-16-38/h2-10,17-18,38H,1,11-16H2,(H,33,39)(H,32,34,35)", "smiles": "C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(CCO)CC5)c(F)c4F)nc23)c1" }, { "compound_id": 2128143, "pref_name": "SAVOLITINIB", "inchikey": "XYDNMOZJKOGZLS-NSHDSACASA-N", "inchi": "InChI=1S/C17H15N9/c1-11(12-3-4-15-18-5-6-25(15)10-12)26-17-16(22-23-26)19-8-14(21-17)13-7-20-24(2)9-13/h3-11H,1-2H3/t11-/m0/s1", "smiles": "C[C@@H](c1ccc2nccn2c1)n1nnc2ncc(-c3cnn(C)c3)nc21" }, { "compound_id": 2320396, "pref_name": "6-O-BENZYLGUANINE", "inchikey": "KRWMERLEINMZFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17)", "smiles": "Nc1nc(OCc2ccccc2)c2nc[nH]c2n1" }, { "compound_id": 2124945, "pref_name": "PERAMIVIR", "inchikey": "XRQDFNLINLXZLB-CKIKVBCHSA-N", "inchi": "InChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11+,12-,13+/m0/s1", "smiles": "CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1NC(=N)N" }, { "compound_id": 2322402, "pref_name": "CETILISTAT", "inchikey": "MVCQKIKWYUURMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-25-26-23-18-17-21(2)20-22(23)24(27)29-25/h17-18,20H,3-16,19H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCOc1nc2ccc(C)cc2c(=O)o1" }, { "compound_id": 2324116, "pref_name": "GUSPERIMUS TRIHYDROCHLORIDE", "inchikey": "FODMSVBVCPOQRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H37N7O3.ClH/c18-9-7-11-21-10-5-6-12-22-15(26)16(27)24-14(25)8-3-1-2-4-13-23-17(19)20;/h16,21,27H,1-13,18H2,(H,22,26)(H,24,25)(H4,19,20,23);1H", "smiles": "Cl.N=C(N)NCCCCCCC(=O)NC(O)C(=O)NCCCCNCCCN" }, { "compound_id": 2322340, "pref_name": "SODELGLITAZAR", "inchikey": "ZUGQWAYOWCBWGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21F4NO3S2/c1-12-9-15(6-8-18(12)31-22(3,4)21(29)30)32-11-19-13(2)28-20(33-19)16-7-5-14(10-17(16)24)23(25,26)27/h5-10H,11H2,1-4H3,(H,29,30)", "smiles": "Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3F)nc2C)ccc1OC(C)(C)C(=O)O" }, { "compound_id": 2320291, "pref_name": "HYDROXYCAMPTOTHECIN", "inchikey": "HAWSQZCWOQZXHI-FQEVSTJZSA-N", "inchi": "InChI=1S/C20H16N2O5/c1-2-20(26)14-7-16-17-11(5-10-6-12(23)3-4-15(10)21-17)8-22(16)18(24)13(14)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3/t20-/m0/s1", "smiles": "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1" }, { "compound_id": 2127849, "pref_name": "PIRARUBICIN", "inchikey": "KMSKQZKKOZQFFG-YXRRJAAWSA-N", "inchi": "InChI=1S/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3/t14-,17-,19-,21+,22-,31+,32-/m0/s1", "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1" }, { "compound_id": 2125458, "pref_name": "TIAGABINE HYDROCHLORIDE", "inchikey": "YUKARLAABCGMCN-PKLMIRHRSA-N", "inchi": "InChI=1S/C20H25NO2S2.ClH/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23;/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23);1H/t16-;/m1./s1", "smiles": "Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C.Cl" }, { "compound_id": 2321649, "pref_name": "PROTIONAMIDE", "inchikey": "VRDIULHPQTYCLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2S/c1-2-3-8-6-7(9(10)12)4-5-11-8/h4-6H,2-3H2,1H3,(H2,10,12)", "smiles": "CCCc1cc(C(N)=S)ccn1" }, { "compound_id": 2320328, "pref_name": "ALCURONIUM CHLORIDE", "inchikey": "CPYGBGOXCJJJGC-GKLGUMFISA-L", "inchi": "InChI=1S/C44H50N4O2.2ClH/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49;;/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2;2*1H/q+2;;/p-2/b29-13-,30-14-,33-25-,34-26-;;/t31-,32-,39-,40-,41-,42-,43+,44+,47-,48-;;/m0../s1", "smiles": "C=CC[N@@+]12CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(CC=C)C/C7=C/CO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)/C(=C\\CO)C2)[C@H]54)[C@@H]69.[Cl-].[Cl-]" }, { "compound_id": 2132863, "pref_name": "LOTEPREDNOL", "inchikey": "MCKJPJYRCPANCC-XLXYOEISSA-N", "inchi": "InChI=1S/C20H26O5/c1-18-7-5-12(21)9-11(18)3-4-13-14-6-8-20(25,17(23)24)19(14,2)10-15(22)16(13)18/h5,7,9,13-16,22,25H,3-4,6,8,10H2,1-2H3,(H,23,24)/t13-,14-,15-,16+,18-,19-,20-/m0/s1", "smiles": "C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)O" }, { "compound_id": 2128664, "pref_name": "VICRIVIROC MALEATE", "inchikey": "GXINKQQWHLIBJA-UCIBKFKQSA-N", "inchi": "InChI=1S/C28H38F3N5O2.C4H4O4/c1-19-16-35(14-15-36(19)24(17-38-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-34(13-11-27)26(37)25-20(2)32-18-33-21(25)3;5-3(6)1-2-4(7)8/h6-9,18-19,24H,10-17H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t19-,24-;/m0./s1", "smiles": "COC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C.O=C(O)/C=C\\C(=O)O" }, { "compound_id": 2319708, "pref_name": "ADOMEGLIVANT", "inchikey": "FASLTMSUPQDLIB-MHZLTWQESA-N", "inchi": "InChI=1S/C32H36F3NO4/c1-20-18-26(19-21(2)29(20)23-10-12-25(13-11-23)31(3,4)5)40-27(14-16-32(33,34)35)22-6-8-24(9-7-22)30(39)36-17-15-28(37)38/h6-13,18-19,27H,14-17H2,1-5H3,(H,36,39)(H,37,38)/t27-/m0/s1", "smiles": "Cc1cc(O[C@@H](CCC(F)(F)F)c2ccc(C(=O)NCCC(=O)O)cc2)cc(C)c1-c1ccc(C(C)(C)C)cc1" }, { "compound_id": 2137662, "pref_name": "6-HYDROXYETODOLAC", "inchikey": "GQHWDDBALZVXBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO4/c1-3-10-7-11(19)8-13-12-5-6-22-17(4-2,9-14(20)21)16(12)18-15(10)13/h7-8,18-19H,3-6,9H2,1-2H3,(H,20,21)", "smiles": "CCc1cc(O)cc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3" }, { "compound_id": 2321790, "pref_name": "POTASSIUM PHOSPHATE, DIBASIC", "inchikey": "ZPWVASYFFYYZEW-UHFFFAOYSA-L", "inchi": "InChI=1S/2K.H3O4P/c;;1-5(2,3)4/h;;(H3,1,2,3,4)/q2*+1;/p-2", "smiles": "O=P([O-])([O-])O.[K+].[K+]" }, { "compound_id": 2320546, "pref_name": "GW-328267", "inchikey": "FLBKPDIBGNWXMT-NIQZGXKPSA-N", "inchi": "InChI=1S/C21H26N10O4/c1-2-31-28-18(27-29-31)16-14(33)15(34)20(35-16)30-10-23-13-17(22)25-21(26-19(13)30)24-12(9-32)8-11-6-4-3-5-7-11/h3-7,10,12,14-16,20,32-34H,2,8-9H2,1H3,(H3,22,24,25,26)/t12-,14-,15+,16-,20+/m0/s1", "smiles": "CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)n1" }, { "compound_id": 2323783, "pref_name": "ACIPIMOX", "inchikey": "DJQOOSBJCLSSEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N2O3/c1-4-2-7-5(6(9)10)3-8(4)11/h2-3H,1H3,(H,9,10)", "smiles": "Cc1cnc(C(=O)O)c[n+]1[O-]" }, { "compound_id": 2124932, "pref_name": "PENTAGASTRIN", "inchikey": "NEYNJQRKHLUJRU-DZUOILHNSA-N", "inchi": "InChI=1S/C37H49N7O9S/c1-37(2,3)53-36(52)39-16-14-30(45)41-28(19-23-21-40-25-13-9-8-12-24(23)25)34(50)42-26(15-17-54-4)33(49)44-29(20-31(46)47)35(51)43-27(32(38)48)18-22-10-6-5-7-11-22/h5-13,21,26-29,40H,14-20H2,1-4H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t26-,27-,28-,29-/m0/s1", "smiles": "CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O" }, { "compound_id": 2130213, "pref_name": "IMIPRAMINE", "inchikey": "BCGWQEUPMDMJNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3", "smiles": "CN(C)CCCN1c2ccccc2CCc2ccccc21" }, { "compound_id": 2128538, "pref_name": "TRICIRIBINE PHOSPHATE", "inchikey": "URLYINUFLXOMHP-HTVVRFAVSA-N", "inchi": "InChI=1S/C13H17N6O7P/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(21)8(20)6(26-13)3-25-27(22,23)24/h2,4,6,8-9,13,20-21H,3H2,1H3,(H2,14,17)(H2,22,23,24)/t6-,8-,9-,13-/m1/s1", "smiles": "CN1N=C(N)c2cn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c3ncnc1c23" }, { "compound_id": 2321164, "pref_name": "OXIGLUTATIONE", "inchikey": "YPZRWBKMTBYPTK-BJDJZHNGSA-N", "inchi": "InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1", "smiles": "N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O" }, { "compound_id": 2138126, "pref_name": "REDUCED FENOFIBRIC ACID GLUCURONIDE", "inchikey": "UJNGWDHZBYRDRO-FRYOACGXSA-N", "inchi": "InChI=1S/C23H25ClO10/c1-23(2,22(31)33-21-18(28)16(26)17(27)19(32-21)20(29)30)34-14-9-5-12(6-10-14)15(25)11-3-7-13(24)8-4-11/h3-10,15-19,21,25-28H,1-2H3,(H,29,30)/t15?,16-,17-,18+,19-,21?/m0/s1", "smiles": "CC(C)(Oc1ccc(C(O)c2ccc(Cl)cc2)cc1)C(=O)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O" }, { "compound_id": 2321387, "pref_name": "FLUBROBENGUANE F18", "inchikey": "ZYULQCDNUYJBRI-HSGWXFLFSA-N", "inchi": "InChI=1S/C11H15BrFN3O/c12-9-6-8(7-16-11(14)15)2-3-10(9)17-5-1-4-13/h2-3,6H,1,4-5,7H2,(H4,14,15,16)/i13-1", "smiles": "N=C(N)NCc1ccc(OCCC[18F])c(Br)c1" }, { "compound_id": 2319352, "pref_name": "ALUMINIUM OXIDE", "inchikey": "TWNQGVIAIRXVLR-UHFFFAOYSA-N", "inchi": "InChI=1S/2Al.3O", "smiles": "O=[Al]O[Al]=O" }, { "compound_id": 2320611, "pref_name": "ELENBECESTAT", "inchikey": "AACUJFVOHGRMTR-DPXNYUHVSA-N", "inchi": "InChI=1S/C19H18F3N5O2S/c1-9-12-7-30-18(23)27-19(12,8-29-9)11-4-10(2-3-13(11)20)26-17(28)15-6-24-14(5-25-15)16(21)22/h2-6,9,12,16H,7-8H2,1H3,(H2,23,27)(H,26,28)/t9-,12-,19-/m1/s1", "smiles": "C[C@H]1OC[C@]2(c3cc(NC(=O)c4cnc(C(F)F)cn4)ccc3F)N=C(N)SC[C@H]12" }, { "compound_id": 2127338, "pref_name": "METHADONE", "inchikey": "USSIQXCVUWKGNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3", "smiles": "CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1" }, { "compound_id": 2137818, "pref_name": "5,6-DEHYDROKETAMINE", "inchikey": "AXCYPPLSMIAAHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-4,6-8,15H,5,9H2,1H3", "smiles": "CNC1(c2ccccc2Cl)CCC=CC1=O" }, { "compound_id": 2123634, "pref_name": "DESVENLAFAXINE", "inchikey": "KYYIDSXMWOZKMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3", "smiles": "CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1" }, { "compound_id": 2124412, "pref_name": "LACTULOSE", "inchikey": "XVCHNXZRPZGVJA-MILSHCHSSA-N", "inchi": "InChI=1S/C12H22O11.H2O/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19;/h4-11,13-20H,1-3H2;1H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-;/m1./s1", "smiles": "O.OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" }, { "compound_id": 2127471, "pref_name": "NAFITHROMYCIN", "inchikey": "RLFCSBSRGRJFRO-QAOQTAGDSA-N", "inchi": "InChI=1S/C42H62N6O11S/c1-13-28-42(9)30(29(39(53)58-42)35(43)47-59-25(7)36-45-46-37(60-36)26-16-14-15-17-44-26)22(4)31(49)20(2)19-41(8,54-12)34(23(5)32(50)24(6)38(52)56-28)57-40-33(51)27(48(10)11)18-21(3)55-40/h14-17,20-25,27-30,33-34,40,51H,13,18-19H2,1-12H3,(H2,43,47)/t20-,21-,22-,23+,24-,25+,27+,28-,29-,30+,33-,34-,40+,41-,42-/m1/s1", "smiles": "CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2[C@H](/C(N)=N/O[C@@H](C)c3nnc(-c4ccccn4)s3)C(=O)O[C@@]21C" }, { "compound_id": 2126640, "pref_name": "ESOMEPRAZOLE", "inchikey": "SUBDBMMJDZJVOS-DEOSSOPVSA-N", "inchi": "InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/t24-/m0/s1", "smiles": "COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1" }, { "compound_id": 2321099, "pref_name": "DISUFENTON SODIUM", "inchikey": "XLZOVRYBVCMCGL-BPNVQINPSA-L", "inchi": "InChI=1S/C11H15NO7S2.2Na/c1-11(2,3)12(13)7-8-4-5-9(20(14,15)16)6-10(8)21(17,18)19;;/h4-7H,1-3H3,(H,14,15,16)(H,17,18,19);;/q;2*+1/p-2/b12-7-;;", "smiles": "CC(C)(C)/[N+]([O-])=C/c1ccc(S(=O)(=O)[O-])cc1S(=O)(=O)[O-].[Na+].[Na+]" }, { "compound_id": 2321102, "pref_name": "ALMITRINE MESYLATE", "inchikey": "MRDBGMJEPGXQHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29F2N7.2CH4O3S/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20;2*1-5(2,3)4/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33);2*1H3,(H,2,3,4)", "smiles": "C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1.CS(=O)(=O)O.CS(=O)(=O)O" }, { "compound_id": 2323863, "pref_name": "CARBETOCIN", "inchikey": "NSTRIRCPWQHTIA-DTRKZRJBSA-N", "inchi": "InChI=1S/C45H69N11O12S/c1-6-25(4)38-44(66)51-28(15-16-34(46)57)40(62)52-31(21-35(47)58)41(63)54-32(23-69-18-8-10-37(60)50-30(42(64)55-38)20-26-11-13-27(68-5)14-12-26)45(67)56-17-7-9-33(56)43(65)53-29(19-24(2)3)39(61)49-22-36(48)59/h11-14,24-25,28-33,38H,6-10,15-23H2,1-5H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,61)(H,50,60)(H,51,66)(H,52,62)(H,53,65)(H,54,63)(H,55,64)/t25-,28-,29-,30-,31-,32-,33-,38-/m0/s1", "smiles": "CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O" }, { "compound_id": 2319923, "pref_name": "PHENAZOCINE", "inchikey": "ZQHYKVKNPWDQSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3", "smiles": "CC1C2Cc3ccc(O)cc3C1(C)CCN2CCc1ccccc1" }, { "compound_id": 2123201, "pref_name": "BICALUTAMIDE", "inchikey": "LKJPYSCBVHEWIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)", "smiles": "CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1" }, { "compound_id": 2322359, "pref_name": "NCX 1000", "inchikey": "RISQVQFWBQSZQE-OBOLPPCUSA-N", "inchi": "InChI=1S/C38H55NO10/c1-24(28-10-11-29-36-30(16-18-38(28,29)3)37(2)17-15-27(40)22-26(37)23-31(36)41)7-13-35(43)49-33-21-25(8-12-32(33)46-4)9-14-34(42)47-19-5-6-20-48-39(44)45/h8-9,12,14,21,24,26-31,36,40-41H,5-7,10-11,13,15-20,22-23H2,1-4H3/b14-9+/t24-,26+,27-,28-,29+,30+,31+,36+,37+,38-/m1/s1", "smiles": "COc1ccc(/C=C/C(=O)OCCCCO[N+](=O)[O-])cc1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C" }, { "compound_id": 2125683, "pref_name": "ACHN-975", "inchikey": "GOCUUDXEOKIQRU-IXDOHACOSA-N", "inchi": "InChI=1S/C20H23N3O4/c1-20(2,21)17(19(26)23-27)22-18(25)14-9-7-13(8-10-14)5-3-4-6-15-11-16(15)12-24/h7-10,15-17,24,27H,11-12,21H2,1-2H3,(H,22,25)(H,23,26)/t15-,16+,17-/m1/s1", "smiles": "CC(C)(N)[C@H](NC(=O)c1ccc(C#CC#C[C@@H]2C[C@H]2CO)cc1)C(=O)NO" }, { "compound_id": 2124793, "pref_name": "NOREPINEPHRINE BITARTRATE", "inchikey": "LNBCGLZYLJMGKP-JZGIKJSDSA-N", "inchi": "InChI=1S/C8H11NO3.C4H6O6.H2O/c9-4-8(12)5-1-2-6(10)7(11)3-5;5-1(3(7)8)2(6)4(9)10;/h1-3,8,10-12H,4,9H2;1-2,5-6H,(H,7,8)(H,9,10);1H2/t8-;;/m0../s1", "smiles": "NC[C@H](O)c1ccc(O)c(O)c1.O.O=C(O)C(O)C(O)C(=O)O" }, { "compound_id": 2123410, "pref_name": "CHLORHEXIDINE GLUCONATE", "inchikey": "YZIYKJHYYHPJIB-UUPCJSQJSA-N", "inchi": "InChI=1S/C22H30Cl2N10.2C6H12O7/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;2*7-1-2(8)3(9)4(10)5(11)6(12)13/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*2-5,7-11H,1H2,(H,12,13)/t;2*2-,3-,4+,5-/m.11/s1", "smiles": "N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO" }, { "compound_id": 2127075, "pref_name": "IXAZOMIB", "inchikey": "MXAYKZJJDUDWDS-LBPRGKRZSA-N", "inchi": "InChI=1S/C14H19BCl2N2O4/c1-8(2)5-12(15(22)23)19-13(20)7-18-14(21)10-6-9(16)3-4-11(10)17/h3-4,6,8,12,22-23H,5,7H2,1-2H3,(H,18,21)(H,19,20)/t12-/m0/s1", "smiles": "CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O" }, { "compound_id": 2123227, "pref_name": "BRIMONIDINE", "inchikey": "XYLJNLCSTIOKRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)", "smiles": "Brc1c(NC2=NCCN2)ccc2nccnc12" }, { "compound_id": 2324930, "pref_name": "SELENOMETHIONINE SE 75", "inchikey": "RJFAYQIBOAGBLC-ZEMBQCNESA-N", "inchi": "InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/i9-4", "smiles": "C[75Se]CC[C@H](N)C(=O)O" }, { "compound_id": 2124855, "pref_name": "OXICONAZOLE NITRATE", "inchikey": "WVNOAGNOIPTWPT-NDUABGMUSA-N", "inchi": "InChI=1S/C18H13Cl4N3O.HNO3/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22;2-1(3)4/h1-8,11H,9-10H2;(H,2,3,4)/b24-18+;", "smiles": "Clc1ccc(CO/N=C(\\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O" }, { "compound_id": 2321017, "pref_name": "AZARIBINE", "inchikey": "QQOBRRFOVWGIMD-OJAKKHQRSA-N", "inchi": "InChI=1S/C14H17N3O9/c1-6(18)23-5-9-11(24-7(2)19)12(25-8(3)20)13(26-9)17-14(22)16-10(21)4-15-17/h4,9,11-13H,5H2,1-3H3,(H,16,21,22)/t9-,11-,12-,13-/m1/s1", "smiles": "CC(=O)OC[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O" }, { "compound_id": 2323615, "pref_name": "DORZAGLIATIN", "inchikey": "HMUMWSORCUWQJO-QAPCUYQASA-N", "inchi": "InChI=1S/C22H27ClN4O5/c1-14(2)9-18(22(31)24-20-7-8-26(25-20)11-15(29)13-28)27-12-16(10-21(27)30)32-19-6-4-3-5-17(19)23/h3-8,10,14-15,18,28-29H,9,11-13H2,1-2H3,(H,24,25,31)/t15-,18+/m1/s1", "smiles": "CC(C)C[C@@H](C(=O)Nc1ccn(C[C@@H](O)CO)n1)N1CC(Oc2ccccc2Cl)=CC1=O" }, { "compound_id": 2322103, "pref_name": "PYROVALERONE HYDROCHLORIDE", "inchikey": "MWRACNBZNVAJHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23NO.ClH/c1-3-6-15(17-11-4-5-12-17)16(18)14-9-7-13(2)8-10-14;/h7-10,15H,3-6,11-12H2,1-2H3;1H", "smiles": "CCCC(C(=O)c1ccc(C)cc1)N1CCCC1.Cl" }, { "compound_id": 2125727, "pref_name": "ALDOXORUBICIN HYDROCHLORIDE", "inchikey": "NGKHWQPYPXRQTM-UKFSEGPMSA-N", "inchi": "InChI=1S/C37H42N4O13.ClH/c1-17-32(46)20(38)13-27(53-17)54-22-15-37(51,23(16-42)39-40-24(43)9-4-3-5-12-41-25(44)10-11-26(41)45)14-19-29(22)36(50)31-30(34(19)48)33(47)18-7-6-8-21(52-2)28(18)35(31)49;/h6-8,10-11,17,20,22,27,32,42,46,48,50-51H,3-5,9,12-16,38H2,1-2H3,(H,40,43);1H/b39-23+;/t17-,20-,22-,27-,32+,37-;/m0./s1", "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCCN1C(=O)C=CC1=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl" }, { "compound_id": 2321895, "pref_name": "EVATANEPAG", "inchikey": "WOHRHWDYFNWPNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H28N2O5S/c1-25(2,3)21-11-9-19(10-12-21)16-27(33(30,31)23-8-5-13-26-15-23)17-20-6-4-7-22(14-20)32-18-24(28)29/h4-15H,16-18H2,1-3H3,(H,28,29)", "smiles": "CC(C)(C)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cccnc2)cc1" }, { "compound_id": 2138102, "pref_name": "N-DEMETHYLPROCHLORPERAZINE", "inchikey": "ZWIQAXTYRCAVFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22ClN3S/c20-15-6-7-19-17(14-15)23(16-4-1-2-5-18(16)24-19)11-3-10-22-12-8-21-9-13-22/h1-2,4-7,14,21H,3,8-13H2", "smiles": "Clc1ccc2c(c1)N(CCCN1CCNCC1)c1ccccc1S2" }, { "compound_id": 2319256, "pref_name": "SULFUR, PRECIPITATED", "inchikey": "RWSOTUBLDIXVET-UHFFFAOYSA-N", "inchi": "InChI=1S/H2S/h1H2", "smiles": "S" }, { "compound_id": 2124991, "pref_name": "PIPERAZINE CITRATE", "inchikey": "LWMBPKJYEQGDLN-UHFFFAOYSA-N", "inchi": "InChI=1S/2C6H8O7.3C4H10N2.H2O/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;3*1-2-6-4-3-5-1;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*5-6H,1-4H2;1H2", "smiles": "C1CNCCN1.C1CNCCN1.C1CNCCN1.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O" }, { "compound_id": 2321506, "pref_name": "PHENIRAMINE MALEATE", "inchikey": "SSOXZAQUVINQSA-BTJKTKAUSA-N", "inchi": "InChI=1S/C16H20N2.C4H4O4/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16;5-3(6)1-2-4(7)8/h3-10,12,15H,11,13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-", "smiles": "CN(C)CCC(c1ccccc1)c1ccccn1.O=C(O)/C=C\\C(=O)O" }, { "compound_id": 2125864, "pref_name": "ATEVIRDINE MESYLATE", "inchikey": "UCPOMLWZWRTIAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25N5O2/c1-3-22-18-5-4-8-23-20(18)25-9-11-26(12-10-25)21(27)19-14-15-13-16(28-2)6-7-17(15)24-19/h4-8,13-14,22,24H,3,9-12H2,1-2H3", "smiles": "CCNc1cccnc1N1CCN(C(=O)c2cc3cc(OC)ccc3[nH]2)CC1" }, { "compound_id": 2127877, "pref_name": "POLYMYXIN B", "inchikey": "ZBJNZFQKYZCUJU-PAHFEQBRSA-N", "inchi": "InChI=1S/C56H98N16O13.C55H96N16O13/c1-7-32(4)13-11-12-16-44(75)63-36(17-23-57)51(80)72-46(34(6)74)56(85)68-39(20-26-60)48(77)67-41-22-28-62-55(84)45(33(5)73)71-52(81)40(21-27-61)65-47(76)37(18-24-58)66-53(82)42(29-31(2)3)69-54(83)43(30-35-14-9-8-10-15-35)70-49(78)38(19-25-59)64-50(41)79;1-30(2)12-10-11-15-43(74)62-35(16-22-56)50(79)71-45(33(6)73)55(84)67-38(19-25-59)47(76)66-40-21-27-61-54(83)44(32(5)72)70-51(80)39(20-26-60)64-46(75)36(17-23-57)65-52(81)41(28-31(3)4)68-53(82)42(29-34-13-8-7-9-14-34)69-48(77)37(18-24-58)63-49(40)78/h8-10,14-15,31-34,36-43,45-46,73-74H,7,11-13,16-30,57-61H2,1-6H3,(H,62,84)(H,63,75)(H,64,79)(H,65,76)(H,66,82)(H,67,77)(H,68,85)(H,69,83)(H,70,78)(H,71,81)(H,72,80);7-9,13-14,30-33,35-42,44-45,72-73H,10-12,15-29,56-60H2,1-6H3,(H,61,83)(H,62,74)(H,63,78)(H,64,75)(H,65,81)(H,66,76)(H,67,84)(H,68,82)(H,69,77)(H,70,80)(H,71,79)/t32-,33+,34+,36-,37-,38+,39-,40-,41-,42-,43+,45-,46-;32-,33-,35+,36+,37-,38+,39+,40+,41+,42-,44+,45+/m01/s1", "smiles": "CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCN)NC1=O)[C@@H](C)O.CC[C@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCN)NC1=O)[C@@H](C)O" }, { "compound_id": 2127069, "pref_name": "ISPINESIB", "inchikey": "QJZRFPJCWMNVAV-HHHXNRCGSA-N", "inchi": "InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1", "smiles": "Cc1ccc(C(=O)N(CCCN)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1" }, { "compound_id": 2123385, "pref_name": "CERITINIB", "inchikey": "VERWOWGGCGHDQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)", "smiles": "Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1" }, { "compound_id": 2128028, "pref_name": "RENZAPRIDE", "inchikey": "DTTGUKXBOVDIES-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20ClN3O2/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-3-5-19-4-2-9(13)8-19/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20)", "smiles": "COc1cc(N)c(Cl)cc1C(=O)NC1CCN2CCC1C2" }, { "compound_id": 2318925, "pref_name": "DIMEPHEPTANOL", "inchikey": "QIRAYNIFEOXSPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H29NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20,23H,5,16H2,1-4H3", "smiles": "CCC(O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1" }, { "compound_id": 2123828, "pref_name": "ENFLURANE", "inchikey": "JPGQOUSTVILISH-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H", "smiles": "FC(F)OC(F)(F)C(F)Cl" }, { "compound_id": 2123699, "pref_name": "DIFLORASONE DIACETATE", "inchikey": "BOBLHFUVNSFZPJ-JOYXJVLSSA-N", "inchi": "InChI=1S/C26H32F2O7/c1-13-8-17-18-10-20(27)19-9-16(31)6-7-23(19,4)25(18,28)21(32)11-24(17,5)26(13,35-15(3)30)22(33)12-34-14(2)29/h6-7,9,13,17-18,20-21,32H,8,10-12H2,1-5H3/t13-,17-,18-,20-,21-,23-,24-,25-,26-/m0/s1", "smiles": "CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C" }, { "compound_id": 2127852, "pref_name": "PIRITRAMIDE", "inchikey": "IHEHEFLXQFOQJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H34N4O/c28-22-26(23-10-4-1-5-11-23,24-12-6-2-7-13-24)14-19-30-20-15-27(16-21-30,25(29)32)31-17-8-3-9-18-31/h1-2,4-7,10-13H,3,8-9,14-21H2,(H2,29,32)", "smiles": "N#CC(CCN1CCC(C(N)=O)(N2CCCCC2)CC1)(c1ccccc1)c1ccccc1" }, { "compound_id": 2319469, "pref_name": "TAK-243", "inchikey": "KJDAGXLMHXUAGV-DGWLBADLSA-N", "inchi": "InChI=1S/C19H20F3N5O5S2/c20-19(21,22)33-12-3-1-2-10(6-12)13-8-16-24-5-4-15(27(16)26-13)25-14-7-11(17(28)18(14)29)9-32-34(23,30)31/h1-6,8,11,14,17-18,25,28-29H,7,9H2,(H2,23,30,31)/t11-,14-,17-,18+/m1/s1", "smiles": "NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(SC(F)(F)F)c4)nn23)[C@H](O)[C@@H]1O" }, { "compound_id": 2127854, "pref_name": "PIROMELATINE", "inchikey": "PNTNBIHOAPJYDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N2O4/c1-22-13-2-3-15-14(9-13)11(10-19-15)4-6-18-17(21)16-8-12(20)5-7-23-16/h2-3,5,7-10,19H,4,6H2,1H3,(H,18,21)", "smiles": "COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)cco3)c2c1" }, { "compound_id": 2126721, "pref_name": "FIMASARTAN", "inchikey": "AMEROGPZOLAFBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H31N7OS/c1-5-6-11-24-28-18(2)23(16-25(36)33(3)4)27(35)34(24)17-19-12-14-20(15-13-19)21-9-7-8-10-22(21)26-29-31-32-30-26/h7-10,12-15H,5-6,11,16-17H2,1-4H3,(H,29,30,31,32)", "smiles": "CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1" }, { "compound_id": 2123341, "pref_name": "CARVEDILOL", "inchikey": "OGHNVEJMJSYVRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3", "smiles": "COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12" }, { "compound_id": 2123126, "pref_name": "AZTREONAM", "inchikey": "WZPBZJONDBGPKJ-VEHQQRBSSA-N", "inchi": "InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1", "smiles": "C[C@H]1[C@H](NC(=O)/C(=N\\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O" }, { "compound_id": 2137929, "pref_name": "PHENYTOIN-N-GLUCURONIDE", "inchikey": "HZJBKAOEYINXGB-PDHYLSHYSA-N", "inchi": "InChI=1S/C21H20N2O9/c24-13-14(25)16(17(27)28)31-18(15(13)26)32-23-19(29)21(22-20(23)30,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-16,18,24-26H,(H,22,30)(H,27,28)/t13-,14-,15+,16-,18?/m0/s1", "smiles": "O=C(O)[C@H]1OC(ON2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)[C@H](O)[C@@H](O)[C@@H]1O" }, { "compound_id": 2125744, "pref_name": "ALMOTRIPTAN", "inchikey": "WKEMJKQOLOHJLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3", "smiles": "CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12" }, { "compound_id": 2127538, "pref_name": "NICOTINAMIDE RIBOSIDE", "inchikey": "JLEBZPBDRKPWTD-TURQNECASA-O", "inchi": "InChI=1S/C11H14N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1-4,7-9,11,14-16H,5H2,(H-,12,17)/p+1/t7-,8-,9-,11-/m1/s1", "smiles": "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1" }, { "compound_id": 2322145, "pref_name": "CAPADENOSON", "inchikey": "CITWCLNVRIKQAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H18ClN5O2S2/c26-17-5-1-16(2-6-17)24-30-18(13-34-24)14-35-25-21(12-28)22(20(11-27)23(29)31-25)15-3-7-19(8-4-15)33-10-9-32/h1-8,13,32H,9-10,14H2,(H2,29,31)", "smiles": "N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCO)cc1" }, { "compound_id": 2320000, "pref_name": "BEPOTASTINE BESYLATE", "inchikey": "UDGHXQPQKQPSBB-BOXHHOBZSA-N", "inchi": "InChI=1S/C21H25ClN2O3.C6H6O3S/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26;7-10(8,9)6-4-2-1-3-5-6/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26);1-5H,(H,7,8,9)/t21-;/m0./s1", "smiles": "O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1.O=S(=O)(O)c1ccccc1" }, { "compound_id": 2126735, "pref_name": "FLORTAUCIPIR", "inchikey": "GETAAWDSFUCLBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10FN3/c17-16-4-2-11(8-19-16)10-1-3-12-13-9-18-6-5-14(13)20-15(12)7-10/h1-9,20H", "smiles": "Fc1ccc(-c2ccc3c(c2)[nH]c2ccncc23)cn1" }, { "compound_id": 2320451, "pref_name": "CEFSULODIN", "inchikey": "SYLKGLMBLAAGSC-QLVMHMETSA-N", "inchi": "InChI=1S/C22H20N4O8S2/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34)/t15-,17-,21-/m1/s1", "smiles": "NC(=O)c1cc[n+](CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)[C@@H](c4ccccc4)S(=O)(=O)[O-])[C@H]3SC2)cc1" }, { "compound_id": 2319299, "pref_name": "AMBENONIUM", "inchikey": "OMHBPUNFVFNHJK-UHFFFAOYSA-P", "inchi": "InChI=1S/C28H40Cl2N4O2/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30/h9-16H,5-8,17-22H2,1-4H3/p+2", "smiles": "CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl" }, { "compound_id": 2321710, "pref_name": "TEBANICLINE TOSYLATE", "inchikey": "JCPWIGCGJUGLJQ-OGFXRTJISA-N", "inchi": "InChI=1S/C9H11ClN2O.C7H8O3S/c10-9-2-1-8(5-12-9)13-6-7-3-4-11-7;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,5,7,11H,3-4,6H2;2-5H,1H3,(H,8,9,10)/t7-;/m1./s1", "smiles": "Cc1ccc(S(=O)(=O)O)cc1.Clc1ccc(OC[C@H]2CCN2)cn1" }, { "compound_id": 2133953, "pref_name": "CEFOTAXIME", "inchikey": "GPRBEKHLDVQUJE-QSWIMTSFSA-N", "inchi": "InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1", "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1" }, { "compound_id": 2125346, "pref_name": "TACROLIMUS", "inchikey": "NWJQLQGQZSIBAF-MLAUYUEBSA-N", "inchi": "InChI=1S/C44H69NO12.H2O/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7;/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3;1H2/b25-19+,27-21+;/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+;/m0./s1", "smiles": "C=CC[C@@H]1/C=C(\\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC.O" }, { "compound_id": 2321374, "pref_name": "OMBRABULIN", "inchikey": "IXWNTLSTOZFSCM-YVACAVLKSA-N", "inchi": "InChI=1S/C21H26N2O6/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3/h5-11,15,24H,12,22H2,1-4H3,(H,23,25)/b6-5-/t15-/m0/s1", "smiles": "COc1ccc(/C=C\\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)CO" }, { "compound_id": 2137679, "pref_name": "(R)-4-FLUORO-5-(6-(2-HYDROXYPROPOXY)-5-METHYLPYRROLO[1,2-F][1,2,4]TRIAZIN-4-YLOXY)-1H-INDOLE-2-CARBOXYLIC ACID", "inchikey": "JEFQSGODDXULMW-SECBINFHSA-N", "inchi": "InChI=1S/C19H17FN4O5/c1-9(25)7-28-15-6-24-17(10(15)2)18(21-8-22-24)29-14-4-3-12-11(16(14)20)5-13(23-12)19(26)27/h3-6,8-9,23,25H,7H2,1-2H3,(H,26,27)/t9-/m1/s1", "smiles": "Cc1c(OC[C@@H](C)O)cn2ncnc(Oc3ccc4[nH]c(C(=O)O)cc4c3F)c12" }, { "compound_id": 2324881, "pref_name": "BENZYLPENICILLIN", "inchikey": "JGSARLDLIJGVTE-MBNYWOFBSA-N", "inchi": "InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O" }, { "compound_id": 2323871, "pref_name": "IBREXAFUNGERP CITRATE", "inchikey": "WKIRTJACGBEXBZ-FQGZCCSZSA-N", "inchi": "InChI=1S/C44H67N5O4.C6H8O7/c1-27(2)28(3)39(7)18-19-41(9)30-12-13-33-40(8)23-52-25-44(33,31(30)14-17-42(41,10)34(39)37(50)51)22-32(35(40)53-24-43(11,45)38(4,5)6)49-36(47-26-48-49)29-15-20-46-21-16-29;7-3(8)1-6(13,5(11)12)2-4(9)10/h14-16,20-21,26-28,30,32-35H,12-13,17-19,22-25,45H2,1-11H3,(H,50,51);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t28-,30+,32-,33+,34-,35+,39-,40-,41-,42+,43+,44+;/m1./s1", "smiles": "CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@H]4[C@@]5(C)COC[C@@]4(C[C@@H](n4ncnc4-c4ccncc4)[C@@H]5OC[C@](C)(N)C(C)(C)C)C3=CC[C@@]2(C)[C@@H]1C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O" }, { "compound_id": 2127015, "pref_name": "INDISULAM", "inchikey": "SETFNECMODOHTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12ClN3O4S2/c15-12-8-17-14-11(12)2-1-3-13(14)18-24(21,22)10-6-4-9(5-7-10)23(16,19)20/h1-8,17-18H,(H2,16,19,20)", "smiles": "NS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc3c(Cl)c[nH]c23)cc1" }, { "compound_id": 2320056, "pref_name": "IRAMPANEL", "inchikey": "QZULPCPLWGCGSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O2/c1-21(2)12-13-22-16-11-7-6-10-15(16)18-19-17(20-23-18)14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3", "smiles": "CN(C)CCOc1ccccc1-c1nc(-c2ccccc2)no1" }, { "compound_id": 2131899, "pref_name": "SULBACTAM", "inchikey": "FKENQMMABCRJMK-RITPCOANSA-N", "inchi": "InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1", "smiles": "CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O" }, { "compound_id": 2126690, "pref_name": "FENEBRUTINIB", "inchikey": "WNEODWDFDXWOLU-QHCPKHFHSA-N", "inchi": "InChI=1S/C37H44N8O4/c1-23-18-42(27-21-49-22-27)9-10-43(23)26-5-6-33(39-17-26)40-30-13-25(19-41(4)35(30)47)28-7-8-38-34(29(28)20-46)45-12-11-44-31(36(45)48)14-24-15-37(2,3)16-32(24)44/h5-8,13-14,17,19,23,27,46H,9-12,15-16,18,20-22H2,1-4H3,(H,39,40)/t23-/m0/s1", "smiles": "C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1" }, { "compound_id": 2126009, "pref_name": "BLEOMYCIN", "inchikey": "OYVAGSVQBOHSSS-UAPAGMARSA-O", "inchi": "InChI=1S/C55H83N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88)/p+1/t21-,22+,23+,24-,25-,29-,30+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,53+,54-/m0/s1", "smiles": "Cc1c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCc1nc(-c2nc(C(=O)NCCC[S+](C)C)cs2)cs1)[C@@H](C)O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1" }, { "compound_id": 2321481, "pref_name": "3,5-DIIODOTHYROPROPIONIC ACID", "inchikey": "WONYMNWUJVKVII-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12I2O4/c16-12-7-9(1-6-14(19)20)8-13(17)15(12)21-11-4-2-10(18)3-5-11/h2-5,7-8,18H,1,6H2,(H,19,20)", "smiles": "O=C(O)CCc1cc(I)c(Oc2ccc(O)cc2)c(I)c1" }, { "compound_id": 2319982, "pref_name": "ISOAMINILE", "inchikey": "WFLSCFISQHLEED-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N2/c1-13(2)16(12-17,11-14(3)18(4)5)15-9-7-6-8-10-15/h6-10,13-14H,11H2,1-5H3", "smiles": "CC(CC(C#N)(c1ccccc1)C(C)C)N(C)C" }, { "compound_id": 2123494, "pref_name": "CLOCORTOLONE PIVALATE", "inchikey": "SXYZQZLHAIHKKY-GSTUPEFVSA-N", "inchi": "InChI=1S/C27H36ClFO5/c1-14-9-16-17-11-19(29)18-10-15(30)7-8-26(18,6)27(17,28)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16+,17+,19+,21+,22-,25+,26+,27+/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C" }, { "compound_id": 2126017, "pref_name": "BMS-188797", "inchikey": "GMJWGJSDPOAZTP-MIDYMNAOSA-N", "inchi": "InChI=1S/C47H51NO15/c1-25-30(61-42(55)35(51)34(27-16-10-7-11-17-27)48-40(53)28-18-12-8-13-19-28)23-47(57)39(62-41(54)29-20-14-9-15-21-29)37-45(5,38(52)36(60-26(2)49)33(25)44(47,3)4)31(50)22-32-46(37,24-59-32)63-43(56)58-6/h7-21,30-32,34-37,39,50-51,57H,22-24H2,1-6H3,(H,48,53)/t30-,31-,32+,34-,35+,36+,37-,39-,45+,46-,47+/m0/s1", "smiles": "COC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C" }, { "compound_id": 2124934, "pref_name": "PENTAZOCINE HYDROCHLORIDE", "inchikey": "OQGYMIIFOSJQSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27NO.ClH/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19;/h5-7,12,14,18,21H,8-11H2,1-4H3;1H", "smiles": "CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C.Cl" }, { "compound_id": 2321301, "pref_name": "FLUOROMETHYLCHOLINE (18F)", "inchikey": "TYUACEBEGBGGMO-JZRMKITLSA-N", "inchi": "InChI=1S/C6H15FNO/c1-8(2,3)4-5-9-6-7/h4-6H2,1-3H3/q+1/i7-1", "smiles": "C[N+](C)(C)CCOC[18F]" }, { "compound_id": 2127878, "pref_name": "POMAGLUMETAD METHIONIL", "inchikey": "VOYCNOJFAJAILW-CAMHOICYSA-N", "inchi": "InChI=1S/C12H18N2O7S2/c1-22-3-2-5(13)9(15)14-12(11(18)19)4-23(20,21)8-6(7(8)12)10(16)17/h5-8H,2-4,13H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t5-,6+,7+,8-,12-/m0/s1", "smiles": "CSCC[C@H](N)C(=O)N[C@@]1(C(=O)O)CS(=O)(=O)[C@H]2[C@H](C(=O)O)[C@H]21" }, { "compound_id": 2320900, "pref_name": "GW-274150", "inchikey": "MOLOJNHYNHBPCW-ZETCQYMHSA-N", "inchi": "InChI=1S/C8H17N3O2S/c1-6(9)11-3-5-14-4-2-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/t7-/m0/s1", "smiles": "CC(=N)NCCSCC[C@H](N)C(=O)O" }, { "compound_id": 2318741, "pref_name": "DTP-348", "inchikey": "AVSMSXHPIYIKIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11N5O4S/c1-5-8-4-6(11(12)13)10(5)3-2-9-16(7,14)15/h4,9H,2-3H2,1H3,(H2,7,14,15)", "smiles": "Cc1ncc([N+](=O)[O-])n1CCNS(N)(=O)=O" }, { "compound_id": 2319714, "pref_name": "RAVOXERTINIB", "inchikey": "RZUOCXOYPYGSKL-GOSISDBHSA-N", "inchi": "InChI=1S/C21H18ClFN6O2/c1-28-19(5-8-25-28)27-21-24-7-4-17(26-21)13-6-9-29(20(31)11-13)18(12-30)14-2-3-15(22)16(23)10-14/h2-11,18,30H,12H2,1H3,(H,24,26,27)/t18-/m1/s1", "smiles": "Cn1nccc1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1" }, { "compound_id": 2124860, "pref_name": "OXYBUTYNIN CHLORIDE", "inchikey": "SWIJYDAEGSIQPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H31NO3.ClH/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20;/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3;1H", "smiles": "CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1.Cl" }, { "compound_id": 2123398, "pref_name": "CHLORAMBUCIL", "inchikey": "JCKYGMPEJWAADB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)", "smiles": "O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1" }, { "compound_id": 2319699, "pref_name": "ZD-4190", "inchikey": "IOFHDGSCWJNVRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16BrFN6O2.ClH/c1-28-17-9-13-16(10-18(17)29-7-6-27-5-4-24-26-27)22-11-23-19(13)25-15-3-2-12(20)8-14(15)21;/h2-5,8-11H,6-7H2,1H3,(H,22,23,25);1H", "smiles": "COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCn1ccnn1.Cl" }, { "compound_id": 2123958, "pref_name": "FAMCICLOVIR", "inchikey": "GGXKWVWZWMLJEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18)", "smiles": "CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O" }, { "compound_id": 2123320, "pref_name": "CAPTOPRIL", "inchikey": "FAKRSMQSSFJEIM-RQJHMYQMSA-N", "inchi": "InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1", "smiles": "C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O" }, { "compound_id": 2319819, "pref_name": "ZIRITAXESTAT", "inchikey": "REQQVBGILUTQNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3", "smiles": "CCc1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1" }, { "compound_id": 2124129, "pref_name": "GREPAFLOXACIN HYDROCHLORIDE", "inchikey": "IEPMBYOIQGCVHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22FN3O3.ClH/c1-10-8-22(6-5-21-10)15-7-14-16(11(2)17(15)20)18(24)13(19(25)26)9-23(14)12-3-4-12;/h7,9-10,12,21H,3-6,8H2,1-2H3,(H,25,26);1H", "smiles": "Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1.Cl" }, { "compound_id": 2324389, "pref_name": "MAVOGLURANT", "inchikey": "ZFPZEYHRWGMJCV-ZHALLVOQSA-N", "inchi": "InChI=1S/C19H23NO3/c1-14-5-3-6-15(13-14)8-11-19(22)10-4-7-17-16(19)9-12-20(17)18(21)23-2/h3,5-6,13,16-17,22H,4,7,9-10,12H2,1-2H3/t16-,17-,19-/m1/s1", "smiles": "COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc1cccc(C)c1" }, { "compound_id": 2127677, "pref_name": "PAGOCLONE", "inchikey": "HIUPRQPBWVEQJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22ClN3O2/c1-14(2)7-10-16(28)13-19-17-5-3-4-6-18(17)23(29)27(19)21-12-9-15-8-11-20(24)25-22(15)26-21/h3-6,8-9,11-12,14,19H,7,10,13H2,1-2H3", "smiles": "CC(C)CCC(=O)CC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1" }, { "compound_id": 2324843, "pref_name": "VEBICORVIR", "inchikey": "LBJVBJYMZKEREY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12F3N3O4S2/c20-19(21,22)18-24-9-11(30-18)8-23-16(26)10-5-6-15-13(7-10)25-17(27)12-3-1-2-4-14(12)31(15,28)29/h1-7,9H,8H2,(H,23,26)(H,25,27)", "smiles": "O=C(NCc1cnc(C(F)(F)F)s1)c1ccc2c(c1)NC(=O)c1ccccc1S2(=O)=O" }, { "compound_id": 2137653, "pref_name": "M1-OXIME", "inchikey": "JJBDYLYYWIQBQY-XNTDXEJSSA-N", "inchi": "InChI=1S/C13H12N2O/c1-16-15-10-11-5-7-12(8-6-11)13-4-2-3-9-14-13/h2-10H,1H3/b15-10+", "smiles": "CO/N=C/c1ccc(-c2ccccn2)cc1" }, { "compound_id": 2320135, "pref_name": "DELTA 8-TETRAHYDROCANNOBINOL", "inchikey": "HCAWPGARWVBULJ-IAGOWNOFSA-N", "inchi": "InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9,12-13,16-17,22H,5-8,10-11H2,1-4H3/t16-,17-/m1/s1", "smiles": "CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21" }, { "compound_id": 2323851, "pref_name": "(NORTH)-METHANOCARBATHYMIDINE", "inchikey": "NOWRLNPOENZFHP-ARHDFHRDSA-N", "inchi": "InChI=1S/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)8-2-9(16)12(5-15)3-7(8)12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/t7-,8+,9+,12+/m1/s1", "smiles": "Cc1cn([C@H]2C[C@H](O)[C@]3(CO)C[C@H]23)c(=O)[nH]c1=O" }, { "compound_id": 2125522, "pref_name": "TRIDIHEXETHYL CHLORIDE", "inchikey": "XJGONMZLEDGBRM-UHFFFAOYSA-M", "inchi": "InChI=1S/C21H36NO.ClH/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20;/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3;1H/q+1;/p-1", "smiles": "CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1.[Cl-]" }, { "compound_id": 2124476, "pref_name": "LEVOMILNACIPRAN HYDROCHLORIDE", "inchikey": "XNCDYJFPRPDERF-NQQJLSKUSA-N", "inchi": "InChI=1S/C15H22N2O.ClH/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12;/h5-9,13H,3-4,10-11,16H2,1-2H3;1H/t13-,15+;/m0./s1", "smiles": "CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN.Cl" }, { "compound_id": 2321698, "pref_name": "CHLORTETRACYCLINE", "inchikey": "CYDMQBQPVICBEU-XRNKAMNCSA-N", "inchi": "InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31)/t7-,8-,15-,21-,22-/m0/s1", "smiles": "CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12" }, { "compound_id": 2126262, "pref_name": "CIPROFIBRATE", "inchikey": "KPSRODZRAIWAKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14Cl2O3/c1-12(2,11(16)17)18-9-5-3-8(4-6-9)10-7-13(10,14)15/h3-6,10H,7H2,1-2H3,(H,16,17)", "smiles": "CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O" }, { "compound_id": 2123022, "pref_name": "ANASTROZOLE", "inchikey": "YBBLVLTVTVSKRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3", "smiles": "CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1" }, { "compound_id": 2138052, "pref_name": "ISONICOTINYL GLUCURONIDE", "inchikey": "FGOZNAKBJSLMGT-QIDQEODOSA-N", "inchi": "InChI=1S/C12H13NO8/c14-6-7(15)9(10(17)18)20-12(8(6)16)21-11(19)5-1-3-13-4-2-5/h1-4,6-9,12,14-16H,(H,17,18)/t6-,7-,8+,9-,12?/m0/s1", "smiles": "O=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccncc1" }, { "compound_id": 2124856, "pref_name": "OXPRENOLOL HYDROCHLORIDE", "inchikey": "COAJXCLTPGGDAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23NO3.ClH/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3;/h4-8,12-13,16-17H,1,9-11H2,2-3H3;1H", "smiles": "C=CCOc1ccccc1OCC(O)CNC(C)C.Cl" }, { "compound_id": 2123242, "pref_name": "BUCLIZINE HYDROCHLORIDE", "inchikey": "BFUBEWDYLSDZEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H33ClN2.ClH/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24;/h4-16,27H,17-21H2,1-3H3;1H", "smiles": "CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1.Cl" }, { "compound_id": 2124846, "pref_name": "OSPEMIFENE", "inchikey": "LUMKNAVTFCDUIE-VHXPQNKSSA-N", "inchi": "InChI=1S/C24H23ClO2/c25-16-15-23(19-7-3-1-4-8-19)24(20-9-5-2-6-10-20)21-11-13-22(14-12-21)27-18-17-26/h1-14,26H,15-18H2/b24-23-", "smiles": "OCCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1" }, { "compound_id": 2124485, "pref_name": "LIDOCAINE HYDROCHLORIDE", "inchikey": "YECIFGHRMFEPJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22N2O.ClH.H2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4;;/h7-9H,5-6,10H2,1-4H3,(H,15,17);1H;1H2", "smiles": "CCN(CC)CC(=O)Nc1c(C)cccc1C.Cl.O" }, { "compound_id": 2138227, "pref_name": "4,3'-DIHYDROXYPHENYLBUTAZONE", "inchikey": "AWFVSXJFPUQEMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O4/c1-13(22)7-12-17-18(24)20(14-5-3-2-4-6-14)21(19(17)25)15-8-10-16(23)11-9-15/h2-6,8-11,13,17,22-23H,7,12H2,1H3", "smiles": "CC(O)CCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O" }, { "compound_id": 2319147, "pref_name": "RIMITEROL HYDROBROMIDE", "inchikey": "QPYZEEKXUYXZBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO3.BrH/c14-10-5-4-8(7-11(10)15)12(16)9-3-1-2-6-13-9;/h4-5,7,9,12-16H,1-3,6H2;1H", "smiles": "Br.Oc1ccc(C(O)C2CCCCN2)cc1O" }, { "compound_id": 2128068, "pref_name": "RITODRINE", "inchikey": "IOVGROKTTNBUGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3", "smiles": "CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1" }, { "compound_id": 2128354, "pref_name": "TAMOXIFEN", "inchikey": "NKANXQFJJICGDU-QPLCGJKRSA-N", "inchi": "InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-", "smiles": "CC/C(=C(\\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1" }, { "compound_id": 2127791, "pref_name": "PF-06282999", "inchikey": "ICYNYWFGIDGBRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12ClN3O3S/c1-20-10-3-2-7(14)4-8(10)9-5-12(19)16-13(21)17(9)6-11(15)18/h2-5H,6H2,1H3,(H2,15,18)(H,16,19,21)", "smiles": "COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O" }, { "compound_id": 2126747, "pref_name": "FLUORESCEIN", "inchikey": "VDBJCDWTNCKRTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,15,22H", "smiles": "O=C1C=CC2C(=C1)Oc1cc(O)ccc1C21OC(=O)c2ccccc21" }, { "compound_id": 2322071, "pref_name": "SELENOMETHIONINE", "inchikey": "RJFAYQIBOAGBLC-BYPYZUCNSA-N", "inchi": "InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1", "smiles": "C[Se]CC[C@H](N)C(=O)O" }, { "compound_id": 2126513, "pref_name": "DOXAZOSIN", "inchikey": "RUZYUOTYCVRMRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)", "smiles": "COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC" }, { "compound_id": 2319843, "pref_name": "EMICERFONT", "inchikey": "JFHJGXQFESYQGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N6O2/c1-14-12-16(30-3)4-5-18(14)26-9-6-17-19(13-15(2)24-21(17)26)28-10-7-20(25-28)27-11-8-23-22(27)29/h4-5,7,10,12-13H,6,8-9,11H2,1-3H3,(H,23,29)", "smiles": "COc1ccc(N2CCc3c(-n4ccc(N5CCNC5=O)n4)cc(C)nc32)c(C)c1" }, { "compound_id": 2125752, "pref_name": "ALUMINUM HYDROXIDE", "inchikey": "WNROFYMDJYEPJX-UHFFFAOYSA-K", "inchi": "InChI=1S/Al.3H2O/h;3*1H2/q+3;;;/p-3", "smiles": "[Al+3].[OH-].[OH-].[OH-]" }, { "compound_id": 2125320, "pref_name": "SULFADIAZINE SODIUM", "inchikey": "JLDCNMJPBBKAHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9N4O2S.Na/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10;/h1-7H,11H2;/q-1;+1", "smiles": "Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1.[Na+]" }, { "compound_id": 2320191, "pref_name": "PIPERIDOLATE", "inchikey": "KTHVBAZBLKXIHZ-LJQANCHMSA-N", "inchi": "InChI=1S/C21H25NO2/c1-2-22-15-9-14-19(16-22)24-21(23)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-20H,2,9,14-16H2,1H3/t19-/m1/s1", "smiles": "CCN1CCC[C@@H](OC(=O)C(c2ccccc2)c2ccccc2)C1" }, { "compound_id": 2127686, "pref_name": "PANOBINOSTAT", "inchikey": "FPOHNWQLNRZRFC-ZHACJKMWSA-N", "inchi": "InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+", "smiles": "Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1" }, { "compound_id": 2127533, "pref_name": "NIACINAMIDE", "inchikey": "DFPAKSUCGFBDDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)", "smiles": "NC(=O)c1cccnc1" }, { "compound_id": 2318926, "pref_name": "POSELTINIB", "inchikey": "LZMJNVRJMFMYQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26N6O3/c1-3-23(33)27-19-5-4-6-21(17-19)35-25-24-22(11-16-34-24)29-26(30-25)28-18-7-9-20(10-8-18)32-14-12-31(2)13-15-32/h3-11,16-17H,1,12-15H2,2H3,(H,27,33)(H,28,29,30)", "smiles": "C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccoc23)c1" }, { "compound_id": 2132232, "pref_name": "AR-42", "inchikey": "LAMIXXKAWNLXOC-INIZCTEOSA-N", "inchi": "InChI=1S/C18H20N2O3/c1-12(2)16(13-6-4-3-5-7-13)18(22)19-15-10-8-14(9-11-15)17(21)20-23/h3-12,16,23H,1-2H3,(H,19,22)(H,20,21)/t16-/m0/s1", "smiles": "CC(C)[C@H](C(=O)Nc1ccc(C(=O)NO)cc1)c1ccccc1" }, { "compound_id": 2321891, "pref_name": "DISUFENTON", "inchikey": "OVTCHWSLKGENKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO7S2/c1-11(2,3)12(13)7-8-4-5-9(20(14,15)16)6-10(8)21(17,18)19/h4-7H,1-3H3,(H,14,15,16)(H,17,18,19)", "smiles": "CC(C)(C)[N+]([O-])=Cc1ccc(S(=O)(=O)O)cc1S(=O)(=O)O" }, { "compound_id": 2138311, "pref_name": "4-HYDROXYMETHYLPYRAZOLE N-GLUCURONIDE METABOLITE", "inchikey": "NGIVPFRCXXOWHN-FHDFAIOZSA-N", "inchi": "InChI=1S/C10H14N2O7/c13-3-4-1-11-12(2-4)9-7(16)5(14)6(15)8(19-9)10(17)18/h1-2,5-9,13-16H,3H2,(H,17,18)/t5-,6-,7+,8-,9?/m0/s1", "smiles": "O=C(O)[C@H]1OC(n2cc(CO)cn2)[C@H](O)[C@@H](O)[C@@H]1O" }, { "compound_id": 2125937, "pref_name": "BEMCENTINIB", "inchikey": "KXMZDGSRSGHMMK-VWLOTQADSA-N", "inchi": "InChI=1S/C30H34N8/c31-29-33-30(32-24-13-10-20-11-14-25(15-12-22(20)18-24)37-16-3-4-17-37)36-38(29)27-19-23-8-5-7-21-6-1-2-9-26(21)28(23)35-34-27/h1-2,6,9-10,13,18-19,25H,3-5,7-8,11-12,14-17H2,(H3,31,32,33,36)/t25-/m0/s1", "smiles": "Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2" }, { "compound_id": 2321830, "pref_name": "PENTETIC ACID", "inchikey": "QPCDCPDFJACHGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)", "smiles": "O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O" }, { "compound_id": 2319247, "pref_name": "DIFLOMOTECAN", "inchikey": "LFQCJSBXBZRMTN-OAQYLSRUSA-N", "inchi": "InChI=1S/C21H16F2N2O4/c1-2-21(28)7-18(26)29-9-12-13(21)5-17-19-11(8-25(17)20(12)27)3-10-4-14(22)15(23)6-16(10)24-19/h3-6,28H,2,7-9H2,1H3/t21-/m1/s1", "smiles": "CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(F)c(F)cc3nc2-1" }, { "compound_id": 2126584, "pref_name": "ENCAINIDE", "inchikey": "PJWPNDMDCLXCOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N2O2/c1-24-16-6-5-8-19(24)13-10-17-7-3-4-9-21(17)23-22(25)18-11-14-20(26-2)15-12-18/h3-4,7,9,11-12,14-15,19H,5-6,8,10,13,16H2,1-2H3,(H,23,25)", "smiles": "COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1" }, { "compound_id": 2125201, "pref_name": "SAPROPTERIN DIHYDROCHLORIDE", "inchikey": "RKSUYBCOVNCALL-NTVURLEBSA-N", "inchi": "InChI=1S/C9H15N5O3.2ClH/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7;;/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17);2*1H/t3-,4+,6-;;/m0../s1", "smiles": "C[C@H](O)[C@H](O)[C@H]1CNc2[nH]c(N)nc(=O)c2N1.Cl.Cl" }, { "compound_id": 2128392, "pref_name": "TEDISAMIL SESQUIFUMARATE", "inchikey": "AZPYPAVFNGFTGB-ORRJWUSCSA-N", "inchi": "InChI=1S/2C19H32N2.3C4H4O4/c2*1-2-8-19(7-1)17-11-20(9-15-3-4-15)12-18(19)14-21(13-17)10-16-5-6-16;3*5-3(6)1-2-4(7)8/h2*15-18H,1-14H2;3*1-2H,(H,5,6)(H,7,8)/b;;3*2-1+/t2*17-,18+;;;", "smiles": "C1CCC2(C1)[C@H]1CN(CC3CC3)C[C@@H]2CN(CC2CC2)C1.C1CCC2(C1)[C@H]1CN(CC3CC3)C[C@@H]2CN(CC2CC2)C1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O" }, { "compound_id": 2138153, "pref_name": "P-HYDROXYPHENOBARBITAL GLUCURONIDE", "inchikey": "RQTUXVFRLKPUJG-BYNIDDHOSA-N", "inchi": "InChI=1S/C18H20N2O10/c1-2-18(15(26)19-17(28)20-16(18)27)7-3-5-8(6-4-7)29-14-11(23)9(21)10(22)12(30-14)13(24)25/h3-6,9-12,14,21-23H,2H2,1H3,(H,24,25)(H2,19,20,26,27,28)/t9-,10-,11+,12-,14+/m0/s1", "smiles": "CCC1(c2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)C(=O)NC(=O)NC1=O" }, { "compound_id": 2320401, "pref_name": "MAGALDRATE", "inchikey": "NNGFFDRXGAELQA-UHFFFAOYSA-A", "inchi": "InChI=1S/5Al.10Mg.2H2O4S.31H2O/c;;;;;;;;;;;;;;;2*1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;;;;;;2*(H2,1,2,3,4);31*1H2/q5*+3;10*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-35", "smiles": "O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-]" }, { "compound_id": 2127599, "pref_name": "OLMUTINIB", "inchikey": "FDMQDKQUTRLUBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26N6O2S/c1-3-23(33)27-19-5-4-6-21(17-19)34-25-24-22(11-16-35-24)29-26(30-25)28-18-7-9-20(10-8-18)32-14-12-31(2)13-15-32/h3-11,16-17H,1,12-15H2,2H3,(H,27,33)(H,28,29,30)", "smiles": "C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccsc23)c1" }, { "compound_id": 2324360, "pref_name": "DEXMECAMYLAMINE", "inchikey": "IMYZQPCYWPFTAG-NGZCFLSTSA-N", "inchi": "InChI=1S/C11H21N/c1-10(2)8-5-6-9(7-8)11(10,3)12-4/h8-9,12H,5-7H2,1-4H3/t8-,9+,11-/m0/s1", "smiles": "CN[C@@]1(C)[C@@H]2CC[C@@H](C2)C1(C)C" }, { "compound_id": 2320075, "pref_name": "CEFPIROME SULFATE", "inchikey": "RKTNPKZEPLCLSF-QHBKFCFHSA-N", "inchi": "InChI=1S/C22H22N6O5S2.H2O4S/c1-33-26-15(13-10-35-22(23)24-13)18(29)25-16-19(30)28-17(21(31)32)12(9-34-20(16)28)8-27-7-3-5-11-4-2-6-14(11)27;1-5(2,3)4/h3,5,7,10,16,20H,2,4,6,8-9H2,1H3,(H3-,23,24,25,29,31,32);(H2,1,2,3,4)/b26-15-;/t16-,20-;/m1./s1", "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1.O=S(=O)(O)O" }, { "compound_id": 2321324, "pref_name": "PF-04455242", "inchikey": "OWVIKBRKPCTDEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28N2O2S/c1-17(2)15-22-16-18-9-11-19(12-10-18)20-7-3-4-8-21(20)26(24,25)23-13-5-6-14-23/h3-4,7-12,17,22H,5-6,13-16H2,1-2H3", "smiles": "CC(C)CNCc1ccc(-c2ccccc2S(=O)(=O)N2CCCC2)cc1" }, { "compound_id": 2128108, "pref_name": "RUZASVIR", "inchikey": "LTSZWQVAHDFPNW-PRMCSTHUSA-N", "inchi": "InChI=1S/C49H56N10O7S/c1-25(2)40(55-48(62)64-5)45(60)57-17-7-9-35(57)42-50-22-32(53-42)28-14-16-34-30(19-28)20-37-31-15-13-29(21-38(31)66-47(59(34)37)39-24-52-44(67-39)27-11-12-27)33-23-51-43(54-33)36-10-8-18-58(36)46(61)41(26(3)4)56-49(63)65-6/h13-16,19-27,35-36,40-41,47H,7-12,17-18H2,1-6H3,(H,50,53)(H,51,54)(H,55,62)(H,56,63)/t35-,36-,40-,41-,47-/m0/s1", "smiles": "COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc3c(c2)O[C@@H](c2cnc(C4CC4)s2)n2c-3cc3cc(-c4c[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)n4)ccc32)c[nH]1)C(C)C" }, { "compound_id": 2125543, "pref_name": "TRIPROLIDINE HYDROCHLORIDE", "inchikey": "WYUYEJNGHIOFOC-NWBUNABESA-N", "inchi": "InChI=1S/C19H22N2.ClH/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21;/h2-3,6-12H,4-5,13-15H2,1H3;1H/b18-11+;", "smiles": "Cc1ccc(/C(=C\\CN2CCCC2)c2ccccn2)cc1.Cl" }, { "compound_id": 2122926, "pref_name": "ALMOTRIPTAN MALATE", "inchikey": "QHATUKWEVNMHRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25N3O2S.C4H6O5/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20;5-2(4(8)9)1-3(6)7/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3;2,5H,1H2,(H,6,7)(H,8,9)", "smiles": "CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12.O=C(O)CC(O)C(=O)O" }, { "compound_id": 2127910, "pref_name": "PRIMAQUINE", "inchikey": "INDBQLZJXZLFIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3", "smiles": "COc1cc(NC(C)CCCN)c2ncccc2c1" }, { "compound_id": 2319424, "pref_name": "HOMATROPINE", "inchikey": "ZTVIKZXZYLEVOL-MCOXGKPRSA-N", "inchi": "InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14+,15?", "smiles": "CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)C(O)c1ccccc1)C2" }, { "compound_id": 2138176, "pref_name": "RITONAVIR_M2 (R3)", "inchikey": "CLEDZMPJHBBTNZ-QJANCWQKSA-N", "inchi": "InChI=1S/C37H48N6O6S2/c1-24(2)32(42-35(46)43(5)20-28-22-50-34(40-28)37(3,4)48)33(45)39-27(16-25-12-8-6-9-13-25)18-31(44)30(17-26-14-10-7-11-15-26)41-36(47)49-21-29-19-38-23-51-29/h6-15,19,22-24,27,30-32,44,48H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t27-,30-,31-,32-/m0/s1", "smiles": "CC(C)[C@H](NC(=O)N(C)Cc1csc(C(C)(C)O)n1)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1" }, { "compound_id": 2124559, "pref_name": "MAZINDOL", "inchikey": "ZPXSCAKFGYXMGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2", "smiles": "OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21" }, { "compound_id": 2319094, "pref_name": "MITOQUINOL CATION", "inchikey": "SIRZPOBKMRMKDI-UHFFFAOYSA-O", "inchi": "InChI=1S/C37H45O4P/c1-29-33(35(39)37(41-3)36(40-2)34(29)38)27-19-8-6-4-5-7-9-20-28-42(30-21-13-10-14-22-30,31-23-15-11-16-24-31)32-25-17-12-18-26-32/h10-18,21-26H,4-9,19-20,27-28H2,1-3H3,(H-,38,39)/p+1", "smiles": "COc1c(O)c(C)c(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(O)c1OC" }, { "compound_id": 2319812, "pref_name": "PRAJMALIUM BITARTRATE", "inchikey": "VZAUGYDMVQSQAO-BAYLNNJJSA-M", "inchi": "InChI=1S/C23H33N2O2.C4H6O6/c1-4-10-25-17-11-14(13(5-2)22(25)27)19-18(25)12-23(21(19)26)15-8-6-7-9-16(15)24(3)20(17)23;5-1(3(7)8)2(6)4(9)10/h6-9,13-14,17-22,26-27H,4-5,10-12H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/q+1;/p-1/t13-,14-,17-,18-,19+,20-,21+,22+,23+,25?;/m0./s1", "smiles": "CCC[N+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@@H]([C@H](CC)[C@H]2O)[C@H]3[C@H]5O.O=C([O-])C(O)C(O)C(=O)O" }, { "compound_id": 2318620, "pref_name": "FRAKEFAMIDE", "inchikey": "GTPHQORJKFJIRB-JTQLPTLWSA-N", "inchi": "InChI=1S/C30H34FN5O5/c1-18(34-29(40)24(32)15-20-9-13-23(37)14-10-20)28(39)36-26(17-21-7-11-22(31)12-8-21)30(41)35-25(27(33)38)16-19-5-3-2-4-6-19/h2-14,18,24-26,37H,15-17,32H2,1H3,(H2,33,38)(H,34,40)(H,35,41)(H,36,39)/t18-,24+,25+,26+/m1/s1", "smiles": "C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O" }, { "compound_id": 2126789, "pref_name": "FROVATRIPTAN", "inchikey": "XPSQPHWEGNHMSK-SECBINFHSA-N", "inchi": "InChI=1S/C14H17N3O/c1-16-9-3-5-13-11(7-9)10-6-8(14(15)18)2-4-12(10)17-13/h2,4,6,9,16-17H,3,5,7H2,1H3,(H2,15,18)/t9-/m1/s1", "smiles": "CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1" }, { "compound_id": 2125725, "pref_name": "ALDOSTERONE", "inchikey": "PQSUYGKTWSAVDQ-ZVIOFETBSA-N", "inchi": "InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1", "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12" }, { "compound_id": 2322237, "pref_name": "R-406", "inchikey": "NHHQJBCNYHBUSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30)", "smiles": "COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC" }, { "compound_id": 2321607, "pref_name": "IOFOLASTAT", "inchikey": "OXUUJYOSVPMNKP-GJZGRUSLSA-N", "inchi": "InChI=1S/C19H26IN3O7/c20-13-6-4-12(5-7-13)11-21-10-2-1-3-14(17(26)27)22-19(30)23-15(18(28)29)8-9-16(24)25/h4-7,14-15,21H,1-3,8-11H2,(H,24,25)(H,26,27)(H,28,29)(H2,22,23,30)/t14-,15-/m0/s1", "smiles": "O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNCc1ccc(I)cc1)C(=O)O)C(=O)O" }, { "compound_id": 2124271, "pref_name": "INDOCYANINE GREEN", "inchikey": "BDBMLMBYCXNVMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C43H48N2O6S2/c1-42(2)38(44(28-14-16-30-52(46,47)48)36-26-24-32-18-10-12-20-34(32)40(36)42)22-8-6-5-7-9-23-39-43(3,4)41-35-21-13-11-19-33(35)25-27-37(41)45(39)29-15-17-31-53(49,50)51/h5-13,18-27H,14-17,28-31H2,1-4H3,(H-,46,47,48,49,50,51)", "smiles": "CC1(C)C(/C=C/C=C/C=C/C=C2\\N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21" }, { "compound_id": 2318650, "pref_name": "CHLOROPHENOTHANE", "inchikey": "YVGGHNCTFXOJCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H", "smiles": "Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1" }, { "compound_id": 2125037, "pref_name": "PRALIDOXIME CHLORIDE", "inchikey": "HIGSLXSBYYMVKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O.ClH/c1-9-5-3-2-4-7(9)6-8-10;/h2-6H,1H3;1H", "smiles": "C[n+]1ccccc1/C=N/O.[Cl-]" }, { "compound_id": 2123344, "pref_name": "CEFACLOR", "inchikey": "QYIYFLOTGYLRGG-GPCCPHFNSA-N", "inchi": "InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1", "smiles": "N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1" }, { "compound_id": 2321386, "pref_name": "RAF-265", "inchikey": "YABJJWZLRMPFSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H16F6N6O/c1-36-19-7-6-15(10-17(19)34-22(36)33-14-4-2-13(3-5-14)23(25,26)27)37-16-8-9-31-18(11-16)21-32-12-20(35-21)24(28,29)30/h2-12H,1H3,(H,32,35)(H,33,34)", "smiles": "Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21" }, { "compound_id": 2126024, "pref_name": "BMS-754807", "inchikey": "LQVXSNNAFNGRAH-QHCPKHFHSA-N", "inchi": "InChI=1S/C23H24FN9O/c1-23(21(34)26-15-7-8-18(24)25-13-15)9-3-10-32(23)22-28-20(17-4-2-11-33(17)31-22)27-19-12-16(29-30-19)14-5-6-14/h2,4,7-8,11-14H,3,5-6,9-10H2,1H3,(H,26,34)(H2,27,28,29,30,31)/t23-/m0/s1", "smiles": "C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1" }, { "compound_id": 2137620, "pref_name": "1-PYRIMIDINYLPIPERAZINE", "inchikey": "MRBFGEHILMYPTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N4/c1-2-10-8(11-3-1)12-6-4-9-5-7-12/h1-3,9H,4-7H2", "smiles": "c1cnc(N2CCNCC2)nc1" }, { "compound_id": 2127641, "pref_name": "ORTERONEL", "inchikey": "OZPFIJIOIVJZMN-SFHVURJKSA-N", "inchi": "InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m0/s1", "smiles": "CNC(=O)c1ccc2cc([C@@]3(O)CCn4cncc43)ccc2c1" }, { "compound_id": 2126880, "pref_name": "GOSOGLIPTIN", "inchikey": "QWEWGXUTRTXFRF-KBPBESRZSA-N", "inchi": "InChI=1S/C17H24F2N6O/c18-17(19)2-5-25(12-17)15(26)14-10-13(11-22-14)23-6-8-24(9-7-23)16-20-3-1-4-21-16/h1,3-4,13-14,22H,2,5-12H2/t13-,14-/m0/s1", "smiles": "O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)(F)C1" }, { "compound_id": 2324755, "pref_name": "ZAVEGEPANT", "inchikey": "JJVAPHYEOZSKJZ-JGCGQSQUSA-N", "inchi": "InChI=1S/C36H46N8O3/c1-24-19-25(20-28-23-37-40-33(24)28)21-32(35(46)43-17-15-42(16-18-43)29-9-11-41(2)12-10-29)39-36(47)44-13-7-26(8-14-44)30-22-27-5-3-4-6-31(27)38-34(30)45/h3-6,19-20,22-23,26,29,32H,7-18,21H2,1-2H3,(H,37,40)(H,38,45)(H,39,47)/t32-/m1/s1", "smiles": "Cc1cc(C[C@@H](NC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc2cn[nH]c12" }, { "compound_id": 2122907, "pref_name": "ALECTINIB HYDROCHLORIDE", "inchikey": "GYABBVHSRIHYJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H34N4O2.ClH/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29;/h5-6,15-17,21,32H,4,7-14H2,1-3H3;1H", "smiles": "CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O.Cl" }, { "compound_id": 2130461, "pref_name": "LISDEXAMFETAMINE", "inchikey": "VOBHXZCDAVEXEY-JSGCOSHPSA-N", "inchi": "InChI=1S/C15H25N3O/c1-12(11-13-7-3-2-4-8-13)18-15(19)14(17)9-5-6-10-16/h2-4,7-8,12,14H,5-6,9-11,16-17H2,1H3,(H,18,19)/t12-,14-/m0/s1", "smiles": "C[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN" }, { "compound_id": 2125326, "pref_name": "SULFANILAMIDE", "inchikey": "FDDDEECHVMSUSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)", "smiles": "Nc1ccc(S(N)(=O)=O)cc1" }, { "compound_id": 2324359, "pref_name": "MESORIDAZINE", "inchikey": "SLVMESMUVMCQIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3", "smiles": "CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21" }, { "compound_id": 2128048, "pref_name": "RICOLINOSTAT", "inchikey": "QGZYDVAGYRLSKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27N5O3/c30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30)", "smiles": "O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1)NO" }, { "compound_id": 2320508, "pref_name": "OTENABANT", "inchikey": "UNAZAADNBYXMIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25Cl2N7O/c1-2-31-25(24(28)35)11-13-33(14-12-25)22-20-23(30-15-29-22)34(17-9-7-16(26)8-10-17)21(32-20)18-5-3-4-6-19(18)27/h3-10,15,31H,2,11-14H2,1H3,(H2,28,35)", "smiles": "CCNC1(C(N)=O)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1" }, { "compound_id": 2320040, "pref_name": "BESIGLIPTIN TOSYLATE", "inchikey": "WWRKIQZKFGMESZ-SFUJAXRZSA-N", "inchi": "InChI=1S/C18H28FN5O2/c1-18(21-8-16(25)24-11-14(19)4-15(24)7-20)5-12-9-23(10-13(12)6-18)17(26)22(2)3/h12-15,21H,4-6,8-11H2,1-3H3/t12-,13+,14-,15-,18+/m0/s1", "smiles": "CN(C)C(=O)N1C[C@H]2C[C@](C)(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)C[C@H]2C1" }, { "compound_id": 2128416, "pref_name": "TENAPANOR", "inchikey": "DNHPDWGIXIMXSA-CXNSMIOJSA-N", "inchi": "InChI=1S/C50H66Cl4N8O10S2/c1-61-31-43(41-27-37(51)29-47(53)45(41)33-61)35-7-5-9-39(25-35)73(65,66)59-15-19-71-23-21-69-17-13-57-49(63)55-11-3-4-12-56-50(64)58-14-18-70-22-24-72-20-16-60-74(67,68)40-10-6-8-36(26-40)44-32-62(2)34-46-42(44)28-38(52)30-48(46)54/h5-10,25-30,43-44,59-60H,3-4,11-24,31-34H2,1-2H3,(H2,55,57,63)(H2,56,58,64)/t43-,44-/m0/s1", "smiles": "CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1" }, { "compound_id": 2123465, "pref_name": "CINACALCET HYDROCHLORIDE", "inchikey": "QANQWUQOEJZMLL-PKLMIRHRSA-N", "inchi": "InChI=1S/C22H22F3N.ClH/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25;/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3;1H/t16-;/m1./s1", "smiles": "C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12.Cl" }, { "compound_id": 2138145, "pref_name": "3-HYDROXYSULFOLANE", "inchikey": "AMXKVIWWXBYXRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O3S/c5-4-1-2-8(6,7)3-4/h4-5H,1-3H2", "smiles": "O=S1(=O)CCC(O)C1" }, { "compound_id": 2320740, "pref_name": "ORG-25935", "inchikey": "UEBBYLJZCHTLEG-UTKZUKDTSA-N", "inchi": "InChI=1S/C21H25NO3/c1-22(14-20(23)24)13-17-9-8-16-12-18(25-2)10-11-19(16)21(17)15-6-4-3-5-7-15/h3-7,10-12,17,21H,8-9,13-14H2,1-2H3,(H,23,24)/t17-,21+/m1/s1", "smiles": "COc1ccc2c(c1)CC[C@H](CN(C)CC(=O)O)[C@@H]2c1ccccc1" }, { "compound_id": 2138218, "pref_name": "DIETHYLAMINOETHANOL", "inchikey": "BFSVOASYOCHEOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3", "smiles": "CCN(CC)CCO" }, { "compound_id": 2123597, "pref_name": "DARUNAVIR ETHANOLATE", "inchikey": "QWSHKNICRJHQCY-VBTXLZOXSA-N", "inchi": "InChI=1S/C27H37N3O7S.C2H6O/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26;1-2-3/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32);3H,2H2,1H3/t22-,23-,24+,25-,26+;/m0./s1", "smiles": "CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1.CCO" }, { "compound_id": 2125295, "pref_name": "SPINOSAD", "inchikey": "JFLRKDZMHNBDQS-SGSTVUCESA-N", "inchi": "InChI=1S/C42H67NO10.C41H65NO10/c1-11-26-13-12-14-35(53-37-16-15-34(43(6)7)24(4)49-37)23(3)38(45)33-20-31-29(32(33)21-36(44)51-26)17-22(2)28-18-27(19-30(28)31)52-42-41(48-10)40(47-9)39(46-8)25(5)50-42;1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h17,20,23-32,34-35,37,39-42H,11-16,18-19,21H2,1-10H3;14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3/t23-,24-,25+,26+,27-,28+,29-,30-,31-,32+,34+,35+,37+,39+,40-,41-,42+;22-,23-,24+,25-,26+,27-,28-,29-,30-,31+,33+,34+,36+,38+,39-,40-,41+/m11/s1", "smiles": "CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1.CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@H]4C(C)=C[C@H]3[C@@H]2CC(=O)O1" }, { "compound_id": 2322304, "pref_name": "XENAZOIC ACID", "inchikey": "BPOMPTVRBWXZBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21NO4/c1-2-28-22(24-20-14-12-19(13-15-20)23(26)27)21(25)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-15,22,24H,2H2,1H3,(H,26,27)", "smiles": "CCOC(Nc1ccc(C(=O)O)cc1)C(=O)c1ccc(-c2ccccc2)cc1" }, { "compound_id": 2324641, "pref_name": "BMS-741672", "inchikey": "PJTGSIKANITYOO-RCOXNQKVSA-N", "inchi": "InChI=1S/C24H33F3N6O3S/c1-14(2)32(3)16-6-8-21(20(12-16)31-37(4,35)36)33-10-9-19(23(33)34)30-22-17-11-15(24(25,26)27)5-7-18(17)28-13-29-22/h5,7,11,13-14,16,19-21,31H,6,8-10,12H2,1-4H3,(H,28,29,30)/t16-,19+,20-,21+/m1/s1", "smiles": "CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)[C@H](NS(C)(=O)=O)C1" }, { "compound_id": 2128372, "pref_name": "TASISULAM", "inchikey": "WWONFUQGBVOKOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H6BrCl2NO3S2/c12-9-3-4-10(19-9)20(17,18)15-11(16)7-2-1-6(13)5-8(7)14/h1-5H,(H,15,16)", "smiles": "O=C(NS(=O)(=O)c1ccc(Br)s1)c1ccc(Cl)cc1Cl" }, { "compound_id": 2320087, "pref_name": "PD-0166285", "inchikey": "IFPPYSWJNWHOLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27Cl2N5O2/c1-4-33(5-2)13-14-35-19-11-9-18(10-12-19)30-26-29-16-17-15-20(25(34)32(3)24(17)31-26)23-21(27)7-6-8-22(23)28/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,29,30,31)", "smiles": "CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1" }, { "compound_id": 2124729, "pref_name": "NALTREXONE", "inchikey": "DQCKKXVULJGBQN-XFWGSAIBSA-N", "inchi": "InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1", "smiles": "O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5" }, { "compound_id": 2126974, "pref_name": "IDRAPARINUX SODIUM", "inchikey": "MVPQUSQUURLQKF-ABIFMKGDSA-E", "inchi": "InChI=1S/C38H64O49S7.9Na/c1-64-15-12(9-72-88(43,44)45)76-35(27(68-5)18(15)65-2)80-21-19(66-3)28(69-6)37(82-25(21)32(39)40)79-17-14(11-74-90(49,50)51)77-38(31(87-94(61,62)63)24(17)85-92(55,56)57)81-22-20(67-4)29(70-7)36(83-26(22)33(41)42)78-16-13(10-73-89(46,47)48)75-34(71-8)30(86-93(58,59)60)23(16)84-91(52,53)54;;;;;;;;;/h12-31,34-38H,9-11H2,1-8H3,(H,39,40)(H,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63);;;;;;;;;/q;9*+1/p-9/t12-,13-,14-,15-,16-,17-,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-,29-,30-,31-,34+,35-,36+,37-,38-;;;;;;;;;/m1........./s1", "smiles": "CO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](OC)[C@H](OC)[C@H]5OC)[C@H](OC)[C@H]4OC)[C@H](OS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])[C@H](OC)[C@H]2OC)[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]" }, { "compound_id": 2321663, "pref_name": "PROTOKYLOL", "inchikey": "LUMAEVHDZXIGEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21NO5/c1-11(6-12-2-5-17-18(7-12)24-10-23-17)19-9-16(22)13-3-4-14(20)15(21)8-13/h2-5,7-8,11,16,19-22H,6,9-10H2,1H3", "smiles": "CC(Cc1ccc2c(c1)OCO2)NCC(O)c1ccc(O)c(O)c1" }, { "compound_id": 2127920, "pref_name": "PROFLAVINE", "inchikey": "WDVSHHCDHLJJJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2", "smiles": "Nc1ccc2cc3ccc(N)cc3nc2c1" }, { "compound_id": 2128528, "pref_name": "TRELAGLIPTIN", "inchikey": "IWYJYHUNXVAVAA-OAHLLOKOSA-N", "inchi": "InChI=1S/C18H20FN5O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3/t15-/m1/s1", "smiles": "Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O" }, { "compound_id": 2137997, "pref_name": "4-FLUOROBENZYLPROPIONIC ACID GLYCINE CONJUGATE", "inchikey": "DHGAHKOXEVKCKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12FNO4/c13-9-3-1-8(2-4-9)10(15)5-6-11(16)14-7-12(17)18/h1-4H,5-7H2,(H,14,16)(H,17,18)", "smiles": "O=C(O)CNC(=O)CCC(=O)c1ccc(F)cc1" }, { "compound_id": 2319726, "pref_name": "BENZYLTHIOURACIL", "inchikey": "PNXBXCRWXNESOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N2OS/c14-10-7-9(12-11(15)13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13,14,15)", "smiles": "Oc1cc(Cc2ccccc2)nc(S)n1" }, { "compound_id": 2127206, "pref_name": "LIMAPROST", "inchikey": "OJZYRQPMEIEQFC-UAWLTFRCSA-N", "inchi": "InChI=1S/C22H36O5/c1-3-4-9-16(2)14-17(23)12-13-19-18(20(24)15-21(19)25)10-7-5-6-8-11-22(26)27/h8,11-13,16-19,21,23,25H,3-7,9-10,14-15H2,1-2H3,(H,26,27)/b11-8+,13-12+/t16-,17+,18+,19+,21+/m0/s1", "smiles": "CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC/C=C/C(=O)O" }, { "compound_id": 2126462, "pref_name": "DIAZOXIDE CHOLINE", "inchikey": "YLLWQNAEYILHLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6ClN2O2S.C5H14NO/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5;1-6(2,3)4-5-7/h2-4H,1H3;7H,4-5H2,1-3H3/q-1;+1", "smiles": "CC1=Nc2ccc(Cl)cc2S(=O)(=O)[N-]1.C[N+](C)(C)CCO" }, { "compound_id": 2319773, "pref_name": "N-ACETYLGLUCOSAMINE ", "inchikey": "OVRNDRQMDRJTHS-FMDGEEDCSA-N", "inchi": "InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1", "smiles": "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O" }, { "compound_id": 2137927, "pref_name": "4-HYDROXYL ETHINYL ESTRADIOL", "inchikey": "SYFHJXSYRPNSOI-RXUQYVRZSA-N", "inchi": "InChI=1S/C20H24O3/c1-3-20(23)11-9-16-14-4-5-15-12(6-7-17(21)18(15)22)13(14)8-10-19(16,20)2/h1,6-7,13-14,16,21-23H,4-5,8-11H2,2H3/t13-,14-,16+,19+,20+/m1/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4c(ccc(O)c4O)[C@H]3CC[C@@]21C" }, { "compound_id": 2126055, "pref_name": "BO-653", "inchikey": "AGURKSYKTJQPNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H44O2/c1-9-11-13-15-26(16-14-12-10-2)18-19-21(28-26)17-20(24(3,4)5)23(27)22(19)25(6,7)8/h17,27H,9-16,18H2,1-8H3", "smiles": "CCCCCC1(CCCCC)Cc2c(cc(C(C)(C)C)c(O)c2C(C)(C)C)O1" }, { "compound_id": 2324131, "pref_name": "FORODESINE", "inchikey": "IWKXDMQDITUYRK-KUBHLMPHSA-N", "inchi": "InChI=1S/C11H14N4O4/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19)/t5-,7+,9-,10+/m1/s1", "smiles": "O=c1[nH]cnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12" }, { "compound_id": 2138354, "pref_name": "4-KETO VALPROIC ACID", "inchikey": "HJRMYVTYHORJKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O3/c1-3-4-7(8(10)11)5-6(2)9/h7H,3-5H2,1-2H3,(H,10,11)", "smiles": "CCCC(CC(C)=O)C(=O)O" }, { "compound_id": 2320433, "pref_name": "AN-2718", "inchikey": "HMAFTPZYFJFEHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6BClO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3,10H,4H2", "smiles": "OB1OCc2cc(Cl)ccc21" }, { "compound_id": 2125350, "pref_name": "TAFENOQUINE SUCCINATE", "inchikey": "CQBKFGJRAOXYIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28F3N3O3.C4H6O4/c1-14-11-20(32-4)30-22-18(29-15(2)7-6-10-28)13-19(31-3)23(21(14)22)33-17-9-5-8-16(12-17)24(25,26)27;5-3(6)1-2-4(7)8/h5,8-9,11-13,15,29H,6-7,10,28H2,1-4H3;1-2H2,(H,5,6)(H,7,8)", "smiles": "COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1.O=C(O)CCC(=O)O" }, { "compound_id": 2321890, "pref_name": "RECILISIB", "inchikey": "KBEKQQJUNVQLDZ-MDZDMXLPSA-N", "inchi": "InChI=1S/C16H13ClO4S/c17-15-7-3-13(4-8-15)11-22(20,21)10-9-12-1-5-14(6-2-12)16(18)19/h1-10H,11H2,(H,18,19)/b10-9+", "smiles": "O=C(O)c1ccc(/C=C/S(=O)(=O)Cc2ccc(Cl)cc2)cc1" }, { "compound_id": 2137694, "pref_name": "4'-HYDROXYFENOPROFEN", "inchikey": "RIGQDHFDPVTTEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O4/c1-10(15(17)18)11-3-2-4-14(9-11)19-13-7-5-12(16)6-8-13/h2-10,16H,1H3,(H,17,18)", "smiles": "CC(C(=O)O)c1cccc(Oc2ccc(O)cc2)c1" }, { "compound_id": 2125214, "pref_name": "SECOBARBITAL SODIUM", "inchikey": "AXXJTNXVUHVOJW-UHFFFAOYSA-M", "inchi": "InChI=1S/C12H18N2O3.Na/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16;/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17);/q;+1/p-1", "smiles": "C=CCC1(C(C)CCC)C(=O)[N-]C(=O)NC1=O.[Na+]" }, { "compound_id": 2320596, "pref_name": "WHI-P131", "inchikey": "HOZUXBLMYUPGPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N3O3/c1-21-14-7-12-13(8-15(14)22-2)17-9-18-16(12)19-10-3-5-11(20)6-4-10/h3-9,20H,1-2H3,(H,17,18,19)", "smiles": "COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC" }, { "compound_id": 2319839, "pref_name": "RAFABEGRON", "inchikey": "FHEYFIGWYQJVDR-ACJLOTCBSA-N", "inchi": "InChI=1S/C21H23ClN2O4/c1-13(23-11-18(25)14-4-2-5-16(22)9-14)8-15-10-24-21-17(15)6-3-7-19(21)28-12-20(26)27/h2-7,9-10,13,18,23-25H,8,11-12H2,1H3,(H,26,27)/t13-,18+/m1/s1", "smiles": "C[C@H](Cc1c[nH]c2c(OCC(=O)O)cccc12)NC[C@H](O)c1cccc(Cl)c1" }, { "compound_id": 2137629, "pref_name": "5 ALPHA,3 ALPHA-TETRAHYDRONORETHINDRONE SULFATE CONJUGATE", "inchikey": "CQXVLZHFSPUCGL-GAXNORQESA-N", "inchi": "InChI=1S/C20H30O5S/c1-3-20(21)11-9-18-17-6-4-13-12-14(25-26(22,23)24)5-7-15(13)16(17)8-10-19(18,20)2/h1,13-18,21H,4-12H2,2H3,(H,22,23,24)/t13-,14+,15-,16+,17+,18-,19-,20-/m0/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)O)CC[C@@H]4[C@H]3CC[C@@]21C" }, { "compound_id": 2324721, "pref_name": "OPELCONAZOLE", "inchikey": "OSAMZQJKSCAOHA-CWRQMEKBSA-N", "inchi": "InChI=1S/C38H37F3N6O3/c1-26-18-33(46-16-14-45(15-17-46)32-9-2-28(3-10-32)37(48)44-31-7-4-29(39)5-8-31)11-13-36(26)49-21-27-20-38(50-22-27,23-47-25-42-24-43-47)34-12-6-30(40)19-35(34)41/h2-13,18-19,24-25,27H,14-17,20-23H2,1H3,(H,44,48)/t27-,38+/m1/s1", "smiles": "Cc1cc(N2CCN(c3ccc(C(=O)Nc4ccc(F)cc4)cc3)CC2)ccc1OC[C@@H]1CO[C@@](Cn2cncn2)(c2ccc(F)cc2F)C1" }, { "compound_id": 2127208, "pref_name": "LINCOMYCIN", "inchikey": "OJMMVQQUTAEWLP-KIDUDLJLSA-N", "inchi": "InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1", "smiles": "CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1" }, { "compound_id": 2137904, "pref_name": "3-(4-((6-METHOXY-1-METHYL-1H-BENZO[D]IMIDAZOL-2-YL)METHOXY)PHENYL)-2-(METHYLTHIO)PROPANOIC ACID", "inchikey": "QDOFIAYRGLPPIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2O4S/c1-22-17-11-15(25-2)8-9-16(17)21-19(22)12-26-14-6-4-13(5-7-14)10-18(27-3)20(23)24/h4-9,11,18H,10,12H2,1-3H3,(H,23,24)", "smiles": "COc1ccc2nc(COc3ccc(CC(SC)C(=O)O)cc3)n(C)c2c1" }, { "compound_id": 2321327, "pref_name": "ADAFOSBUVIR", "inchikey": "NIJYGVDQZBBONK-SEUXLIJBSA-N", "inchi": "InChI=1S/C22H29FN3O10P/c1-13(2)34-17(28)14(3)25-37(32,36-15-8-6-5-7-9-15)33-12-22(23)18(29)21(4,31)19(35-22)26-11-10-16(27)24-20(26)30/h5-11,13-14,18-19,29,31H,12H2,1-4H3,(H,25,32)(H,24,27,30)/t14-,18-,19+,21+,22+,37-/m0/s1", "smiles": "CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(F)O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1" }, { "compound_id": 2127289, "pref_name": "MAPRACORAT", "inchikey": "VJGFOYBQOIPQFY-XMMPIXPASA-N", "inchi": "InChI=1S/C25H26F4N2O2/c1-15-7-8-18-20(5-4-6-21(18)31-15)30-14-24(32,25(27,28)29)13-23(2,3)19-12-17(26)11-16-9-10-33-22(16)19/h4-8,11-12,30,32H,9-10,13-14H2,1-3H3/t24-/m1/s1", "smiles": "Cc1ccc2c(NC[C@](O)(CC(C)(C)c3cc(F)cc4c3OCC4)C(F)(F)F)cccc2n1" }, { "compound_id": 2319853, "pref_name": "SULFAGUANIDINE", "inchikey": "BRBKOPJOKNSWSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N4O2S/c8-5-1-3-6(4-2-5)14(12,13)11-7(9)10/h1-4H,8H2,(H4,9,10,11)", "smiles": "NC(N)=NS(=O)(=O)c1ccc(N)cc1" }, { "compound_id": 2124412, "pref_name": "LACTULOSE", "inchikey": "JCQLYHFGKNRPGE-FCVZTGTOSA-N", "inchi": "InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1", "smiles": "OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" }, { "compound_id": 2124931, "pref_name": "PENICILLIN V POTASSIUM", "inchikey": "HCTVWSOKIJULET-LQDWTQKMSA-M", "inchi": "InChI=1S/C16H18N2O5S.K/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);/q;+1/p-1/t11-,12+,14-;/m1./s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[K+]" }, { "compound_id": 2324246, "pref_name": "PIDOLIC ACID", "inchikey": "ODHCTXKNWHHXJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)", "smiles": "O=C1CCC(C(=O)O)N1" }, { "compound_id": 2125553, "pref_name": "TRYPAN BLUE", "inchikey": "GLNADSQYFUSGOU-GPTZEZBUSA-J", "inchi": "InChI=1S/C34H28N6O14S4.4Na/c1-15-7-17(3-5-25(15)37-39-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-23(35)29(19)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)42;;;;/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4/b39-37+,40-38+;;;;", "smiles": "Cc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])cc(N)c4c3O)c(C)c2)ccc1/N=N/c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(N)c2c1O.[Na+].[Na+].[Na+].[Na+]" }, { "compound_id": 2138048, "pref_name": "DEHYDROWARFARIN", "inchikey": "SWIPQYPHTPMNLK-RVDMUPIBSA-N", "inchi": "InChI=1S/C19H14O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-11,21H,1H3/b15-11+", "smiles": "CC(=O)/C=C(\\c1ccccc1)c1c(O)c2ccccc2oc1=O" }, { "compound_id": 2126935, "pref_name": "HYDROCORTISONE HEMISUCCINATE", "inchikey": "AFLWPAGYTPJSEY-CODXZCKSSA-N", "inchi": "InChI=1S/C25H34O8.H2O/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30;/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30);1H2/t16-,17-,18-,22+,23-,24-,25-;/m0./s1", "smiles": "C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O.O" }, { "compound_id": 2124195, "pref_name": "HYDROCODONE BITARTRATE", "inchikey": "IUAXSWPNEQYKDR-GXTZACRKSA-N", "inchi": "InChI=1S/C18H21NO3.C4H6O6.2H2O/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;5-1(3(7)8)2(6)4(9)10;;/h3,6,11-12,17H,4-5,7-9H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10);2*1H2/t11-,12+,17-,18-;;;/m0.../s1", "smiles": "COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314.O.O.O=C(O)C(O)C(O)C(=O)O" }, { "compound_id": 2318765, "pref_name": "TINORIDINE", "inchikey": "PFENFDGYVLAFBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2O2S/c1-2-21-17(20)15-13-8-9-19(11-14(13)22-16(15)18)10-12-6-4-3-5-7-12/h3-7H,2,8-11,18H2,1H3", "smiles": "CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2" }, { "compound_id": 2127363, "pref_name": "MILADEMETAN", "inchikey": "RYAYYVTWKAOAJF-QISPRATLSA-N", "inchi": "InChI=1S/C30H34Cl2FN5O4/c1-28(2)8-10-29(11-9-28)30(18-5-3-15(31)13-19(18)37-27(30)41)21(17-7-12-35-24(32)22(17)33)23(38-29)26(40)36-16-4-6-20(25(34)39)42-14-16/h3,5,7,12-13,16,20-21,23,38H,4,6,8-11,14H2,1-2H3,(H2,34,39)(H,36,40)(H,37,41)/t16-,20+,21+,23-,30-/m1/s1", "smiles": "CC1(C)CCC2(CC1)N[C@@H](C(=O)N[C@@H]1CC[C@@H](C(N)=O)OC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21" }, { "compound_id": 2324472, "pref_name": "3-((2,6-DICHLORO-7-FLUORO-1-(1-PROPYL-1H-PYRAZOL-4-YL)-1H-INDOL-3-YL)THIO)-2-FLUOROBENZOIC ACID", "inchikey": "NMDFAQXLJQRHMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15Cl2F2N3O2S/c1-2-8-27-10-11(9-26-27)28-18-13(6-7-14(22)17(18)25)19(20(28)23)31-15-5-3-4-12(16(15)24)21(29)30/h3-7,9-10H,2,8H2,1H3,(H,29,30)", "smiles": "CCCn1cc(-n2c(Cl)c(Sc3cccc(C(=O)O)c3F)c3ccc(Cl)c(F)c32)cn1" }, { "compound_id": 2125716, "pref_name": "AJMALINE", "inchikey": "CJDRUOGAGYHKKD-FUIWMBJSSA-N", "inchi": "InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10?,11?,14?,15?,16?,17?,18-,19?,20?/m1/s1", "smiles": "CCC1C2CC3C4N(C)c5ccccc5C45CC(C2[C@H]5O)N3C1O" }, { "compound_id": 2324709, "pref_name": "PYRUVATE", "inchikey": "LCTONWCANYUPML-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)", "smiles": "CC(=O)C(=O)O" }, { "compound_id": 2321811, "pref_name": "BURAPITANT", "inchikey": "ZLNYUCXXSDDIFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H35Cl2F6N3O3/c1-28(2,27(40)44)20-5-8-41(9-6-20)10-7-29(21-3-4-24(32)25(33)17-21)18-42(11-12-45-29)26(43)15-19-13-22(30(34,35)36)16-23(14-19)31(37,38)39/h3-4,13-14,16-17,20H,5-12,15,18H2,1-2H3,(H2,40,44)", "smiles": "CC(C)(C(N)=O)C1CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(C(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCO2)CC1" }, { "compound_id": 2324915, "pref_name": "MPC-5971", "inchikey": "YARCYODLIRKFGQ-UHFFFAOYSA-J", "inchi": "InChI=1S/3C6H8O7.2K.Mg/c3*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h3*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;;2*+1;+2/p-4", "smiles": "O=C([O-])CC(O)(CC(=O)O)C(=O)O.O=C([O-])CC(O)(CC(=O)O)C(=O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)O.[K+].[K+].[Mg+2]" }, { "compound_id": 2137813, "pref_name": "N-(3-CHLORO-4-(5-HYDROXY-10,11-DIHYDRO-5H-BENZO[E]PYRROLO[1,2-A][1,4]DIAZEPINE-10-CARBONYL)PHENYL)-5-FLUORO-2-METHYLBENZAMIDE", "inchikey": "UNYQXQUVEHPPBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H21ClFN3O3/c1-16-8-9-17(29)13-22(16)25(33)30-18-10-11-20(23(28)14-18)26(34)32-15-19-5-4-12-31(19)27(35)21-6-2-3-7-24(21)32/h2-14,27,35H,15H2,1H3,(H,30,33)", "smiles": "Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3C(O)c3ccccc32)c(Cl)c1" }, { "compound_id": 2124036, "pref_name": "FLUTAMIDE", "inchikey": "MKXKFYHWDHIYRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17)", "smiles": "CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1" }, { "compound_id": 2133932, "pref_name": "NETARSUDIL", "inchikey": "OURRXQUGYQRVML-AREMUKBSSA-N", "inchi": "InChI=1S/C28H27N3O3/c1-18-3-10-25(19(2)13-18)28(33)34-17-20-4-6-21(7-5-20)26(15-29)27(32)31-24-9-8-23-16-30-12-11-22(23)14-24/h3-14,16,26H,15,17,29H2,1-2H3,(H,31,32)/t26-/m1/s1", "smiles": "Cc1ccc(C(=O)OCc2ccc([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1" }, { "compound_id": 2318886, "pref_name": "ARUNDIC ACID", "inchikey": "YCYMCMYLORLIJX-SNVBAGLBSA-N", "inchi": "InChI=1S/C11H22O2/c1-3-5-6-7-9-10(8-4-2)11(12)13/h10H,3-9H2,1-2H3,(H,12,13)/t10-/m1/s1", "smiles": "CCCCCC[C@@H](CCC)C(=O)O" }, { "compound_id": 2123763, "pref_name": "DRONABINOL", "inchikey": "CYQFCXCEBYINGO-IAGOWNOFSA-N", "inchi": "InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1", "smiles": "CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21" }, { "compound_id": 2320327, "pref_name": "CHLORAMPHENICOL PALMITATE", "inchikey": "PXKHGMGELZGJQE-ILBGXUMGSA-N", "inchi": "InChI=1S/C27H42Cl2N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(32)37-20-23(30-27(34)26(28)29)25(33)21-16-18-22(19-17-21)31(35)36/h16-19,23,25-26,33H,2-15,20H2,1H3,(H,30,34)/t23-,25-/m1/s1", "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1" }, { "compound_id": 2319517, "pref_name": "ASP-3026", "inchikey": "MGGBYMDAPCCKCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H40N8O3S/c1-21(2)41(38,39)27-8-6-5-7-25(27)33-29-31-20-30-28(34-29)32-24-10-9-23(19-26(24)40-4)36-13-11-22(12-14-36)37-17-15-35(3)16-18-37/h5-10,19-22H,11-18H2,1-4H3,(H2,30,31,32,33,34)", "smiles": "COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncnc(Nc2ccccc2S(=O)(=O)C(C)C)n1" }, { "compound_id": 2126630, "pref_name": "ERLOTINIB", "inchikey": "AAKJLRGGTJKAMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)", "smiles": "C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1" }, { "compound_id": 2128309, "pref_name": "SUROTOMYCIN", "inchikey": "DYNMYYRPPFVAKR-ZXTAUSOFSA-N", "inchi": "InChI=1S/C77H101N17O26/c1-6-7-8-14-41-20-22-42(23-21-41)37(2)25-58(98)86-49(27-43-33-81-47-18-12-10-15-44(43)47)71(113)89-50(29-57(80)97)72(114)91-53(32-64(107)108)73(115)94-66-40(5)120-77(119)54(28-56(96)45-16-9-11-17-46(45)79)92-76(118)65(38(3)26-61(101)102)93-74(116)55(36-95)87-60(100)34-82-68(110)51(30-62(103)104)88-67(109)39(4)84-70(112)52(31-63(105)106)90-69(111)48(19-13-24-78)85-59(99)35-83-75(66)117/h9-12,15-18,20-23,25,33,38-40,48-55,65-66,81,95H,6-8,13-14,19,24,26-32,34-36,78-79H2,1-5H3,(H2,80,97)(H,82,110)(H,83,117)(H,84,112)(H,85,99)(H,86,98)(H,87,100)(H,88,109)(H,89,113)(H,90,111)(H,91,114)(H,92,118)(H,93,116)(H,94,115)(H,101,102)(H,103,104)(H,105,106)(H,107,108)/b37-25+/t38-,39-,40-,48+,49-,50-,51+,52+,53+,54+,55-,65+,66+/m1/s1", "smiles": "CCCCCc1ccc(/C(C)=C/C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]2C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c3ccccc3N)C(=O)O[C@@H]2C)cc1" }, { "compound_id": 2128649, "pref_name": "VERAPAMIL", "inchikey": "SGTNSNPWRIOYBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3", "smiles": "COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC" }, { "compound_id": 2319799, "pref_name": "NAQUOTINIB MESYLATE", "inchikey": "ALDUQYYVQWGTMR-GJFSDDNBSA-N", "inchi": "InChI=1S/C30H42N8O3.CH4O3S/c1-4-25-30(41-24-12-15-38(20-24)26(39)5-2)34-29(27(33-25)28(31)40)32-21-6-8-22(9-7-21)36-13-10-23(11-14-36)37-18-16-35(3)17-19-37;1-5(2,3)4/h5-9,23-24H,2,4,10-20H2,1,3H3,(H2,31,40)(H,32,34);1H3,(H,2,3,4)/t24-;/m1./s1", "smiles": "C=CC(=O)N1CC[C@@H](Oc2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)c(C(N)=O)nc2CC)C1.CS(=O)(=O)O" }, { "compound_id": 2126322, "pref_name": "CORDYCEPIN", "inchikey": "OFEZSBMBBKLLBJ-BAJZRUMYSA-N", "inchi": "InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,10+/m0/s1", "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1O" }, { "compound_id": 2319958, "pref_name": "AVAROFLOXACIN", "inchikey": "VMKVDAAFMQKZJS-LFIBNONCSA-N", "inchi": "InChI=1S/C21H23F2N3O4/c1-30-20-17-13(19(27)14(21(28)29)10-26(17)12-4-5-12)7-15(22)18(20)25-6-2-3-11(9-25)16(23)8-24/h7,10,12H,2-6,8-9,24H2,1H3,(H,28,29)/b16-11+", "smiles": "COc1c(N2CCC/C(=C(\\F)CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12" }, { "compound_id": 2319709, "pref_name": "FIBOFLAPON", "inchikey": "DFQGDHBGRSTTHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H43N3O4S/c1-8-44-34-18-14-28(22-40-34)27-12-10-26(11-13-27)23-41-32-17-16-30(45-24-29-15-9-25(2)21-39-29)19-31(32)35(46-37(3,4)5)33(41)20-38(6,7)36(42)43/h9-19,21-22H,8,20,23-24H2,1-7H3,(H,42,43)", "smiles": "CCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1" }, { "compound_id": 2127061, "pref_name": "ISAVUCONAZOLE", "inchikey": "DDFOUSQFMYRUQK-RCDICMHDSA-N", "inchi": "InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1", "smiles": "C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1cc(F)ccc1F" }, { "compound_id": 2124936, "pref_name": "PENTETATE CALCIUM TRISODIUM", "inchikey": "AYFCVLSUPGCQKD-UHFFFAOYSA-I", "inchi": "InChI=1S/C14H23N3O10.Ca.3Na/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;;;;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);;;;/q;+2;3*+1/p-5", "smiles": "O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[Ca+2].[Na+].[Na+].[Na+]" }, { "compound_id": 2322217, "pref_name": "METHACYCLINE", "inchikey": "MHIGBKBJSQVXNH-IWVLMIASSA-N", "inchi": "InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,14-15,17,25,27-29,32H,1H2,2-3H3,(H2,23,31)/t10-,14-,15+,17+,22+/m1/s1", "smiles": "C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12" }, { "compound_id": 2323648, "pref_name": "RO-4987655", "inchikey": "FIMYFEGKMOCQKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19F3IN3O5/c21-14-9-12(24)3-4-15(14)25-19-13(20(30)26-31-7-5-28)8-11(17(22)18(19)23)10-27-16(29)2-1-6-32-27/h3-4,8-9,25,28H,1-2,5-7,10H2,(H,26,30)", "smiles": "O=C(NOCCO)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F" }, { "compound_id": 2323741, "pref_name": "OLUTASIDENIB", "inchikey": "NEQYWYXGTJDAKR-JTQLQIEISA-N", "inchi": "InChI=1S/C18H15ClN4O2/c1-10(21-16-6-4-13(9-20)23(2)18(16)25)14-8-11-7-12(19)3-5-15(11)22-17(14)24/h3-8,10,21H,1-2H3,(H,22,24)/t10-/m0/s1", "smiles": "C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)ccc2[nH]c1=O" }, { "compound_id": 2320678, "pref_name": "FASITIBANT CHLORIDE", "inchikey": "ZNHJDJYKDVGQSH-JMAPEOGHSA-M", "inchi": "InChI=1S/C36H49Cl2N6O6S.ClH/c1-24-22-25(2)40-33-26(24)8-6-10-30(33)50-23-27-28(37)11-12-31(32(27)38)51(47,48)41-36(13-20-49-21-14-36)35(46)43-17-15-42(16-18-43)34(45)29(39)9-7-19-44(3,4)5;/h6,8,10-12,22,29,41H,7,9,13-21,23,39H2,1-5H3;1H/q+1;/p-1/t29-;/m0./s1", "smiles": "Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.[Cl-]" }, { "compound_id": 2320906, "pref_name": "GIRIPLADIB", "inchikey": "NHHBNHIPCSPSHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C41H36ClF3N2O4S/c42-33-22-23-37-35(26-33)34(16-9-10-28-18-20-31(21-19-28)40(48)49)38(47(37)39(29-11-3-1-4-12-29)30-13-5-2-6-14-30)24-25-46-52(50,51)27-32-15-7-8-17-36(32)41(43,44)45/h1-8,11-15,17-23,26,39,46H,9-10,16,24-25,27H2,(H,48,49)", "smiles": "O=C(O)c1ccc(CCCc2c(CCNS(=O)(=O)Cc3ccccc3C(F)(F)F)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1" }, { "compound_id": 2126197, "pref_name": "CELIVARONE", "inchikey": "ZCENNVQCOZQSGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H47NO4/c1-6-9-14-31-32(29-24-28(19-20-30(29)39-31)34(37)38-25(4)5)33(36)27-17-15-26(16-18-27)13-12-23-35(21-10-7-2)22-11-8-3/h15-20,24-25H,6-14,21-23H2,1-5H3", "smiles": "CCCCc1oc2ccc(C(=O)OC(C)C)cc2c1C(=O)c1ccc(CCCN(CCCC)CCCC)cc1" }, { "compound_id": 2320593, "pref_name": "SIMUROSERTIB", "inchikey": "XGVXKJKTISMIOW-ZDUSSCGKSA-N", "inchi": "InChI=1S/C17H19N5OS/c1-9-11(8-18-21-9)14-7-12-15(24-14)17(23)20-16(19-12)13-6-10-2-4-22(13)5-3-10/h7-8,10,13H,2-6H2,1H3,(H,18,21)(H,19,20,23)/t13-/m0/s1", "smiles": "Cc1n[nH]cc1-c1cc2nc([C@@H]3CC4CCN3CC4)[nH]c(=O)c2s1" }, { "compound_id": 2324750, "pref_name": "BI 224436", "inchikey": "MIXIIJCBELCMCZ-VWLOTQADSA-N", "inchi": "InChI=1S/C27H26N2O4/c1-15-21(25(26(30)31)33-27(2,3)4)23(17-7-5-6-8-19(17)29-15)18-9-10-20-22-16(12-14-32-20)11-13-28-24(18)22/h5-11,13,25H,12,14H2,1-4H3,(H,30,31)/t25-/m0/s1", "smiles": "Cc1nc2ccccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O" }, { "compound_id": 2125484, "pref_name": "TOLBUTAMIDE", "inchikey": "JLRGJRBPOGGCBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)", "smiles": "CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1" }, { "compound_id": 2321518, "pref_name": "L 756423", "inchikey": "AOMZDQMIOCTPQP-QHQMVRJISA-N", "inchi": "InChI=1S/C39H48N4O5/c1-39(2,3)41-38(47)33-25-42(24-31-21-28-14-8-10-16-35(28)48-31)17-18-43(33)23-30(44)20-29(19-26-11-5-4-6-12-26)37(46)40-36-32-15-9-7-13-27(32)22-34(36)45/h4-16,21,29-30,33-34,36,44-45H,17-20,22-25H2,1-3H3,(H,40,46)(H,41,47)/t29-,30+,33+,34-,36+/m1/s1", "smiles": "CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc3ccccc3o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O" }, { "compound_id": 2124620, "pref_name": "METHDILAZINE HYDROCHLORIDE", "inchikey": "IEISBKIVLDXSMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2S.ClH/c1-19-11-10-14(12-19)13-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20;/h2-9,14H,10-13H2,1H3;1H", "smiles": "CN1CCC(CN2c3ccccc3Sc3ccccc32)C1.Cl" }, { "compound_id": 2127170, "pref_name": "LERISETRON", "inchikey": "PWWDCRQZITYKDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N4/c1-2-6-15(7-3-1)14-22-17-9-5-4-8-16(17)20-18(22)21-12-10-19-11-13-21/h1-9,19H,10-14H2", "smiles": "c1ccc(Cn2c(N3CCNCC3)nc3ccccc32)cc1" }, { "compound_id": 2320343, "pref_name": "COH-29", "inchikey": "LGGDLPSXAGQFSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16N2O5S/c25-15-8-6-13(10-17(15)27)19-20(12-4-2-1-3-5-12)30-22(23-19)24-21(29)14-7-9-16(26)18(28)11-14/h1-11,25-28H,(H,23,24,29)", "smiles": "O=C(Nc1nc(-c2ccc(O)c(O)c2)c(-c2ccccc2)s1)c1ccc(O)c(O)c1" }, { "compound_id": 2124953, "pref_name": "PERPHENAZINE", "inchikey": "RGCVKNLCSQQDEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2", "smiles": "OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1" }, { "compound_id": 2138188, "pref_name": "CYSTEINE-PENICILLAMINE DISULPHIDE", "inchikey": "BOTADXJBFXFSLA-WHFBIAKZSA-N", "inchi": "InChI=1S/C8H16N2O4S2/c1-8(2,5(10)7(13)14)16-15-3-4(9)6(11)12/h4-5H,3,9-10H2,1-2H3,(H,11,12)(H,13,14)/t4-,5-/m0/s1", "smiles": "CC(C)(SSC[C@H](N)C(=O)O)[C@@H](N)C(=O)O" }, { "compound_id": 2318571, "pref_name": "DEXAMETHASONE PHOSPHORIC ACID", "inchikey": "VQODGRNSFPNSQE-CXSFZGCWSA-N", "inchi": "InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O" }, { "compound_id": 2321762, "pref_name": "PERFLEXANE", "inchikey": "ZJIJAJXFLBMLCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6F14/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" }, { "compound_id": 2137875, "pref_name": "COTININE", "inchikey": "UIKROCXWUNQSPJ-VIFPVBQESA-N", "inchi": "InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1", "smiles": "CN1C(=O)CC[C@H]1c1cccnc1" }, { "compound_id": 2128516, "pref_name": "TRADIPITANT", "inchikey": "CAVRKWRKTNINFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H16ClF6N5O/c29-22-6-2-1-4-20(22)26(41)21-5-3-9-37-23(21)24-25(17-7-10-36-11-8-17)40(39-38-24)15-16-12-18(27(30,31)32)14-19(13-16)28(33,34)35/h1-14H,15H2", "smiles": "O=C(c1ccccc1Cl)c1cccnc1-c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccncc1" }, { "compound_id": 2125494, "pref_name": "TRABECTEDIN", "inchikey": "PKVRCIRHQMSYJX-PYDRXBSSSA-N", "inchi": "InChI=1S/C39H43N3O11S/c1-16-9-20-10-22-37(46)42-23-13-50-38(47)39(21-12-25(48-5)24(44)11-19(21)7-8-40-39)14-54-36(30(42)29(41(22)4)26(20)31(45)32(16)49-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3/t22-,23+,29+,30+,36-,37-,39+/m0/s1", "smiles": "COc1cc2c(cc1O)CCN[C@]21CS[C@H]2c3c(OC(C)=O)c(C)c4c(c3[C@@H](COC1=O)N1[C@@H](O)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@H]([C@H]21)N3C)OCO4" }, { "compound_id": 2128263, "pref_name": "SOTRASTAURIN ACETATE", "inchikey": "RVEUYBMXVVDLFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22N6O2.C2H4O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18;1-2(3)4/h2-9,14,26H,10-13H2,1H3,(H,29,32,33);1H3,(H,3,4)", "smiles": "CC(=O)O.CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1" }, { "compound_id": 2123685, "pref_name": "DICLOFENAC EPOLAMINE", "inchikey": "DCERVXIINVUMKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11Cl2NO2.C6H13NO/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;8-6-5-7-3-1-2-4-7/h1-7,17H,8H2,(H,18,19);8H,1-6H2", "smiles": "O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl.OCCN1CCCC1" }, { "compound_id": 2324130, "pref_name": "OMEPRAZOLE MAGNESIUM", "inchikey": "KWORUUGOSLYAGD-UHFFFAOYSA-N", "inchi": "InChI=1S/2C17H18N3O3S.Mg/c2*1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h2*5-8H,9H2,1-4H3;/q2*-1;+2", "smiles": "COc1ccc2[n-]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.COc1ccc2[n-]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.[Mg+2]" }, { "compound_id": 2126664, "pref_name": "EVENAMIDE", "inchikey": "GRHBODILPPXVKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26N2O2/c1-4-5-11-20-15-8-6-7-14(12-15)9-10-17-13-16(19)18(2)3/h6-8,12,17H,4-5,9-11,13H2,1-3H3", "smiles": "CCCCOc1cccc(CCNCC(=O)N(C)C)c1" }, { "compound_id": 2123808, "pref_name": "ELVITEGRAVIR", "inchikey": "JUZYLCPPVHEVSV-LJQANCHMSA-N", "inchi": "InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1", "smiles": "COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C" }, { "compound_id": 2126534, "pref_name": "ECOPIPAM", "inchikey": "DMJWENQHWZZWDF-PKOBYXMFSA-N", "inchi": "InChI=1S/C19H20ClNO/c1-21-9-8-13-10-16(20)18(22)11-15(13)19-14-5-3-2-4-12(14)6-7-17(19)21/h2-5,10-11,17,19,22H,6-9H2,1H3/t17-,19+/m0/s1", "smiles": "CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccccc3CC[C@@H]21" }, { "compound_id": 2125432, "pref_name": "TESTOSTERONE PROPIONATE", "inchikey": "PDMMFKSKQVNJMI-BLQWBTBKSA-N", "inchi": "InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16-,17-,18-,19-,21-,22-/m0/s1", "smiles": "CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C" }, { "compound_id": 2319789, "pref_name": "ELOCALCITOL", "inchikey": "XDBOQJCMEXOPMU-BAHYQGKPSA-N", "inchi": "InChI=1S/C29H44O3/c1-6-29(32,7-2)17-8-10-20(3)25-14-15-26-22(11-9-16-28(25,26)5)12-13-23-18-24(30)19-27(31)21(23)4/h8,12-14,17,20,24,26-27,30-32H,4,6-7,9-11,15-16,18-19H2,1-3,5H3/b17-8+,22-12+,23-13-/t20-,24+,26?,27-,28+/m0/s1", "smiles": "C=C1/C(=C\\C=C2/CCC[C@]3(C)C([C@@H](C)C/C=C/C(O)(CC)CC)=CCC23)C[C@@H](O)C[C@@H]1O" }, { "compound_id": 2324423, "pref_name": "VALINE", "inchikey": "KZSNJWFQEVHDMF-BYPYZUCNSA-N", "inchi": "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1", "smiles": "CC(C)[C@H](N)C(=O)O" }, { "compound_id": 2125120, "pref_name": "RALTEGRAVIR POTASSIUM", "inchikey": "IFUKBHBISRAZTF-UHFFFAOYSA-M", "inchi": "InChI=1S/C20H21FN6O5.K/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11;/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30);/q;+1/p-1", "smiles": "Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c([O-])c(=O)n2C)o1.[K+]" }, { "compound_id": 2125857, "pref_name": "ASUNAPREVIR", "inchikey": "XRWSZZJLZRKHHD-WVWIJVSJSA-N", "inchi": "InChI=1S/C35H46ClN5O9S/c1-9-19-16-35(19,31(44)40-51(46,47)22-11-12-22)39-28(42)25-15-21(49-29-24-14-20(36)10-13-23(24)26(48-8)17-37-29)18-41(25)30(43)27(33(2,3)4)38-32(45)50-34(5,6)7/h9-10,13-14,17,19,21-22,25,27H,1,11-12,15-16,18H2,2-8H3,(H,38,45)(H,39,42)(H,40,44)/t19-,21-,25+,27-,35-/m1/s1", "smiles": "C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1" }, { "compound_id": 2126836, "pref_name": "GENISTEIN", "inchikey": "TZBJGXHYKVUXJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H", "smiles": "O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12" }, { "compound_id": 2123034, "pref_name": "APREMILAST", "inchikey": "IMOZEMNVLZVGJZ-QGZVFWFLSA-N", "inchi": "InChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25)/t17-/m1/s1", "smiles": "CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC" }, { "compound_id": 2125760, "pref_name": "AMANTADINE", "inchikey": "DKNWSYNQZKUICI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2", "smiles": "NC12CC3CC(CC(C3)C1)C2" }, { "compound_id": 2128135, "pref_name": "SARIZOTAN", "inchikey": "HKFMQJUJWSFOLY-OAQYLSRUSA-N", "inchi": "InChI=1S/C22H21FN2O/c23-20-8-5-17(6-9-20)19-11-16(12-24-14-19)13-25-15-21-10-7-18-3-1-2-4-22(18)26-21/h1-6,8-9,11-12,14,21,25H,7,10,13,15H2/t21-/m1/s1", "smiles": "Fc1ccc(-c2cncc(CNC[C@H]3CCc4ccccc4O3)c2)cc1" }, { "compound_id": 2123339, "pref_name": "CARPROFEN", "inchikey": "PUXBGTOOZJQSKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)", "smiles": "CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12" }, { "compound_id": 2323699, "pref_name": "PLUMBAGIN", "inchikey": "VCMMXZQDRFWYSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3", "smiles": "CC1=CC(=O)c2c(O)cccc2C1=O" }, { "compound_id": 2320907, "pref_name": "GLIQUIDONE", "inchikey": "LLJFMFZYVVLQKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33)", "smiles": "COc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C(=O)C2(C)C" }, { "compound_id": 2137770, "pref_name": "CANRENOATE GLUCURONIDE ESTER", "inchikey": "DSXZYMJQBDTXAW-VVNNLPRQSA-N", "inchi": "InChI=1S/C28H38O10/c1-26-9-5-15(29)13-14(26)3-4-16-17(26)6-10-27(2)18(16)7-11-28(27,36)12-8-19(30)37-25-22(33)20(31)21(32)23(38-25)24(34)35/h3-4,13,16-18,20-23,25,31-33,36H,5-12H2,1-2H3,(H,34,35)/t16-,17+,18+,20+,21+,22-,23+,25?,26+,27+,28-/m1/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)CCC(=O)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O" }, { "compound_id": 2320648, "pref_name": "CEP-7055", "inchikey": "UHEBDUAFKQHUBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H35N3O4/c1-19(2)39-18-20-10-11-26-23(14-20)29-25-16-33-32(37)30(25)28-22-9-6-5-8-21(22)15-24(28)31(29)35(26)12-7-13-38-27(36)17-34(3)4/h5-6,8-11,14,19H,7,12-13,15-18H2,1-4H3,(H,33,37)", "smiles": "CC(C)OCc1ccc2c(c1)c1c3c(c4c(c1n2CCCOC(=O)CN(C)C)Cc1ccccc1-4)C(=O)NC3" }, { "compound_id": 2123717, "pref_name": "DIPHEMANIL METHYLSULFATE", "inchikey": "BREMLQBSKCSNNH-UHFFFAOYSA-M", "inchi": "InChI=1S/C20H24N.CH4O4S/c1-21(2)15-13-19(14-16-21)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-5-6(2,3)4/h3-12H,13-16H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1", "smiles": "COS(=O)(=O)[O-].C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1" }, { "compound_id": 2137643, "pref_name": "32-HYDROXYL-DEACETYL-RIFABUTIN", "inchikey": "QVRKKRDXWRRYEJ-RIUHITKLSA-N", "inchi": "InChI=1S/C44H60N4O11/c1-21(2)19-48-16-14-44(15-17-48)46-32-29-30-38(53)26(7)40-31(29)41(55)43(8,59-40)58-18-13-28(57-9)24(5)36(51)25(6)37(52)27(20-49)35(50)22(3)11-10-12-23(4)42(56)45-34(39(30)54)33(32)47-44/h10-13,18,21-22,24-25,27-28,35-37,47,49-53H,14-17,19-20H2,1-9H3,(H,45,56)/b11-10+,18-13+,23-12-/t22-,24+,25-,27+,28-,35-,36+,37-,43-/m0/s1", "smiles": "CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\\C=C\\[C@H](C)[C@H](O)[C@@H](CO)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C)C4=O" }, { "compound_id": 2122830, "pref_name": "ABIRATERONE ACETATE", "inchikey": "UVIQSJCZCSLXRZ-UBUQANBQSA-N", "inchi": "InChI=1S/C26H33NO2/c1-17(28)29-20-10-12-25(2)19(15-20)6-7-21-23-9-8-22(18-5-4-14-27-16-18)26(23,3)13-11-24(21)25/h4-6,8,14,16,20-21,23-24H,7,9-13,15H2,1-3H3/t20-,21-,23-,24-,25-,26+/m0/s1", "smiles": "CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC=C(c5cccnc5)[C@@]4(C)CC[C@@H]32)C1" }, { "compound_id": 2320301, "pref_name": "SULFIRAM", "inchikey": "CTPKSRZFJSJGML-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20N2S3/c1-5-11(6-2)9(13)15-10(14)12(7-3)8-4/h5-8H2,1-4H3", "smiles": "CCN(CC)C(=S)SC(=S)N(CC)CC" }, { "compound_id": 2124670, "pref_name": "MICONAZOLE", "inchikey": "BYBLEWFAAKGYCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2", "smiles": "Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1" }, { "compound_id": 2319340, "pref_name": "AC-480", "inchikey": "LUJZZYWHBDHDQX-QFIPXVFZSA-N", "inchi": "InChI=1S/C27H27FN8O3/c1-17-23(34-27(37)39-15-22-14-38-8-7-29-22)13-36-25(17)26(30-16-32-36)33-21-5-6-24-19(10-21)11-31-35(24)12-18-3-2-4-20(28)9-18/h2-6,9-11,13,16,22,29H,7-8,12,14-15H2,1H3,(H,34,37)(H,30,32,33)/t22-/m0/s1", "smiles": "Cc1c(NC(=O)OC[C@@H]2COCCN2)cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12" }, { "compound_id": 2125856, "pref_name": "ASTAXANTHIN", "inchikey": "MQZIGYBFDRPAKN-UWFIBFSHSA-N", "inchi": "InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1", "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1=O" }, { "compound_id": 2125442, "pref_name": "THEOPHYLLINE SODIUM GLYCINATE", "inchikey": "AIJQWRAOMFRHTQ-UHFFFAOYSA-M", "inchi": "InChI=1S/C7H8N4O2.C2H5NO2.Na/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2(4)5;/h3H,1-2H3,(H,8,9);1,3H2,(H,4,5);/q;;+1/p-1", "smiles": "Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCC(=O)[O-].[Na+]" }, { "compound_id": 2124543, "pref_name": "MAGNESIUM SULFATE", "inchikey": "WRUGWIBCXHJTDG-UHFFFAOYSA-L", "inchi": "InChI=1S/Mg.H2O4S.7H2O/c;1-5(2,3)4;;;;;;;/h;(H2,1,2,3,4);7*1H2/q+2;;;;;;;;/p-2", "smiles": "O.O.O.O.O.O.O.O=S(=O)([O-])[O-].[Mg+2]" }, { "compound_id": 2324376, "pref_name": "FOSMETPANTOTENATE", "inchikey": "HUWUHKIPYXWUPN-YVRVQSMLSA-N", "inchi": "InChI=1S/C20H31N2O9P/c1-14(19(26)29-5)22-32(27,31-15-9-7-6-8-10-15)30-13-20(2,3)17(24)18(25)21-12-11-16(23)28-4/h6-10,14,17,24H,11-13H2,1-5H3,(H,21,25)(H,22,27)/t14-,17-,32?/m0/s1", "smiles": "COC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(N[C@@H](C)C(=O)OC)Oc1ccccc1" }, { "compound_id": 2126230, "pref_name": "CHLOROGENIC ACID", "inchikey": "CWVRJTMFETXNAD-JUHZACGLSA-N", "inchi": "InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1", "smiles": "O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O" }, { "compound_id": 2125787, "pref_name": "AMRUBICIN HYDROCHLORIDE", "inchikey": "BHMLHEQFWVQAJS-IITOGVPQSA-N", "inchi": "InChI=1S/C25H25NO9.ClH/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31;/h2-5,14-17,28-29,32-33H,6-9,26H2,1H3;1H/t14-,15+,16-,17-,25-;/m0./s1", "smiles": "CC(=O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O.Cl" }, { "compound_id": 2320932, "pref_name": "DIQUAFOSOL TETRASODIUM", "inchikey": "OWTGMPPCCUSXIP-FNXFGIETSA-J", "inchi": "InChI=1S/C18H26N4O23P4.4Na/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(41-15)5-39-46(31,32)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(26)14(28)16(42-8)22-4-2-10(24)20-18(22)30;;;;/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,19,23,29)(H,20,24,30);;;;/q;4*+1/p-4/t7-,8-,11-,12-,13-,14-,15-,16-;;;;/m1..../s1", "smiles": "O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1.[Na+].[Na+].[Na+].[Na+]" }, { "compound_id": 2128033, "pref_name": "RESMINOSTAT", "inchikey": "FECGNJPYVFEKOD-VMPITWQZSA-N", "inchi": "InChI=1S/C16H19N3O4S/c1-18(2)11-13-3-6-15(7-4-13)24(22,23)19-10-9-14(12-19)5-8-16(20)17-21/h3-10,12,21H,11H2,1-2H3,(H,17,20)/b8-5+", "smiles": "CN(C)Cc1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)NO)c2)cc1" }, { "compound_id": 2128296, "pref_name": "SULFUR HEXAFLUORIDE", "inchikey": "SFZCNBIFKDRMGX-UHFFFAOYSA-N", "inchi": "InChI=1S/F6S/c1-7(2,3,4,5)6", "smiles": "FS(F)(F)(F)(F)F" }, { "compound_id": 2123556, "pref_name": "CYCLOBENZAPRINE HYDROCHLORIDE", "inchikey": "VXEAYBOGHINOKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21N.ClH/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;/h3-6,8-14H,7,15H2,1-2H3;1H", "smiles": "CN(C)CCC=C1c2ccccc2C=Cc2ccccc21.Cl" }, { "compound_id": 2322423, "pref_name": "BATABULIN", "inchikey": "ROZCIVXTLACYNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7F6NO3S/c1-23-7-3-2-5(4-6(7)14)20-24(21,22)13-11(18)9(16)8(15)10(17)12(13)19/h2-4,20H,1H3", "smiles": "COc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1F" }, { "compound_id": 2123425, "pref_name": "CHLORPHENIRAMINE MALEATE", "inchikey": "DBAKFASWICGISY-BTJKTKAUSA-N", "inchi": "InChI=1S/C16H19ClN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-", "smiles": "CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1.O=C(O)/C=C\\C(=O)O" }, { "compound_id": 2137693, "pref_name": "2-PYR", "inchikey": "JLQSXXWTCJPCBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O2/c1-9-4-5(7(8)11)2-3-6(9)10/h2-4H,1H3,(H2,8,11)", "smiles": "Cn1cc(C(N)=O)ccc1=O" }, { "compound_id": 2321348, "pref_name": "SURICLONE", "inchikey": "RMXOUBDDDQUBKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20ClN5O3S2/c1-24-6-8-25(9-7-24)20(28)29-19-16-15(30-10-11-31-16)18(27)26(19)14-5-3-12-2-4-13(21)22-17(12)23-14/h2-5,19H,6-11H2,1H3", "smiles": "CN1CCN(C(=O)OC2C3=C(SCCS3)C(=O)N2c2ccc3ccc(Cl)nc3n2)CC1" }, { "compound_id": 2320676, "pref_name": "MECRYLATE", "inchikey": "MWCLLHOVUTZFKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5NO2/c1-4(3-6)5(7)8-2/h1H2,2H3", "smiles": "C=C(C#N)C(=O)OC" }, { "compound_id": 2124719, "pref_name": "NAFCILLIN SODIUM", "inchikey": "OCXSDHJRMYFTMA-KMFBOIRUSA-M", "inchi": "InChI=1S/C21H22N2O5S.Na.H2O/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23;;/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27);;1H2/q;+1;/p-1/t15-,16+,19-;;/m1../s1", "smiles": "CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12.O.[Na+]" }, { "compound_id": 2319786, "pref_name": "VERCIRNON SODIUM", "inchikey": "RWWYDQSZJIFTES-UHFFFAOYSA-M", "inchi": "InChI=1S/C22H21ClN2O4S.Na/c1-22(2,3)16-4-7-18(8-5-16)30(28,29)24-20-9-6-17(23)14-19(20)21(26)15-10-12-25(27)13-11-15;/h4-14H,1-3H3,(H,24,26);/q;+1/p-1", "smiles": "CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1.[Na+]" }, { "compound_id": 2320966, "pref_name": "VNRX-7145", "inchikey": "SDTLIXWDRBWASV-HNNXBMFYSA-N", "inchi": "InChI=1S/C19H26BNO7/c1-4-12(5-2)18(23)26-11-27-19(24)14-9-7-8-13-10-15(21-16(22)6-3)20(25)28-17(13)14/h7-9,12,15,25H,4-6,10-11H2,1-3H3,(H,21,22)/t15-/m0/s1", "smiles": "CCC(=O)N[C@H]1Cc2cccc(C(=O)OCOC(=O)C(CC)CC)c2OB1O" }, { "compound_id": 2324500, "pref_name": "ENPATORAN", "inchikey": "BJXYHBKEQFQVES-NWDGAFQWSA-N", "inchi": "InChI=1S/C16H15F3N4/c17-16(18,19)11-6-12(21)9-23(8-11)14-4-3-10(7-20)15-13(14)2-1-5-22-15/h1-5,11-12H,6,8-9,21H2/t11-,12+/m0/s1", "smiles": "N#Cc1ccc(N2C[C@@H](C(F)(F)F)C[C@@H](N)C2)c2cccnc12" }, { "compound_id": 2128004, "pref_name": "REBAMIPIDE", "inchikey": "ALLWOAVDORUJLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15ClN2O4/c20-13-7-5-11(6-8-13)18(24)22-16(19(25)26)9-12-10-17(23)21-15-4-2-1-3-14(12)15/h1-8,10,16H,9H2,(H,21,23)(H,22,24)(H,25,26)", "smiles": "O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1" }, { "compound_id": 2324554, "pref_name": "BENZOYLPHENYLUREA", "inchikey": "XYFMGGWVGACNEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2O2/c15-14(18)16(12-9-5-2-6-10-12)13(17)11-7-3-1-4-8-11/h1-10H,(H2,15,18)", "smiles": "NC(=O)N(C(=O)c1ccccc1)c1ccccc1" }, { "compound_id": 2320464, "pref_name": "SACCHARIN", "inchikey": "CVHZOJJKTDOEJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)", "smiles": "O=C1NS(=O)(=O)c2ccccc21" }, { "compound_id": 2123857, "pref_name": "ERGOCALCIFEROL", "inchikey": "MECHNRXZTMCUDQ-RKHKHRCZSA-N", "inchi": "InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1", "smiles": "C=C1CC[C@H](O)C/C1=C/C=C1\\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C" }, { "compound_id": 2318562, "pref_name": "TELAGLENASTAT", "inchikey": "PRAAPINBUWJLGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24F3N7O3S/c27-26(28,29)39-20-9-5-6-17(14-20)15-22(37)31-21-12-11-18(33-34-21)7-1-2-10-24-35-36-25(40-24)32-23(38)16-19-8-3-4-13-30-19/h3-6,8-9,11-14H,1-2,7,10,15-16H2,(H,31,34,37)(H,32,36,38)", "smiles": "O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)nn1" }, { "compound_id": 2319362, "pref_name": "TOREFORANT TARTRATE", "inchikey": "FWIDBLDKHORZBP-UHFFFAOYSA-N", "inchi": "InChI=1S/2C23H32N6.C4H6O6/c2*1-15-12-16(2)21-20(13-15)27-22(28-21)19-14-25-23(26-17(19)3)24-9-5-6-18-7-10-29(4)11-8-18;5-1(3(7)8)2(6)4(9)10/h2*12-14,18H,5-11H2,1-4H3,(H,27,28)(H,24,25,26);1-2,5-6H,(H,7,8)(H,9,10)", "smiles": "Cc1cc(C)c2nc(-c3cnc(NCCCC4CCN(C)CC4)nc3C)[nH]c2c1.Cc1cc(C)c2nc(-c3cnc(NCCCC4CCN(C)CC4)nc3C)[nH]c2c1.O=C(O)C(O)C(O)C(=O)O" }, { "compound_id": 2127616, "pref_name": "OMIGAPIL", "inchikey": "QLMMOGWZCFQAPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17NO/c1-3-12-20(2)14-16-13-15-8-4-6-10-18(15)21-19-11-7-5-9-17(16)19/h1,4-11,13H,12,14H2,2H3", "smiles": "C#CCN(C)CC1=Cc2ccccc2Oc2ccccc21" }, { "compound_id": 2324007, "pref_name": "BASIMGLURANT", "inchikey": "UPZWINBEAHDTLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13ClFN3/c1-12-17(8-3-14-9-10-21-18(19)11-14)22-13(2)23(12)16-6-4-15(20)5-7-16/h4-7,9-11H,1-2H3", "smiles": "Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(F)cc1" }, { "compound_id": 2319579, "pref_name": "CI-988", "inchikey": "FVQSSYMRZKLFDR-QRCSZXLUSA-N", "inchi": "InChI=1S/C35H42N4O6/c1-35(18-26-19-36-28-10-6-5-9-27(26)28,39-34(44)45-32-24-14-21-13-22(16-24)17-25(32)15-21)33(43)37-20-29(23-7-3-2-4-8-23)38-30(40)11-12-31(41)42/h2-10,19,21-22,24-25,29,32,36H,11-18,20H2,1H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42)/t21-,22+,24-,25+,29-,32?,35+/m0/s1", "smiles": "C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1" }, { "compound_id": 2324374, "pref_name": "ETHYNODIOL DIACETATE", "inchikey": "ONKUMRGIYFNPJW-KIEAKMPYSA-N", "inchi": "InChI=1S/C24H32O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,14,18-22H,6-13H2,2-4H3/t18-,19-,20+,21+,22-,23-,24-/m0/s1", "smiles": "C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@@H]4[C@H]3CC[C@@]21C" }, { "compound_id": 2319584, "pref_name": "TAVAPADON", "inchikey": "AKQXQLUNFKDZBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16F3N3O3/c1-10-9-12(28-17-14(19(20,21)22)5-4-8-23-17)6-7-13(10)15-11(2)16(26)24-18(27)25(15)3/h4-9H,1-3H3,(H,24,26,27)", "smiles": "Cc1cc(Oc2ncccc2C(F)(F)F)ccc1-c1c(C)c(=O)[nH]c(=O)n1C" }, { "compound_id": 2322038, "pref_name": "PROPIOMAZINE", "inchikey": "UVOIBTBFPOZKGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N2OS/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20/h6-12,14H,5,13H2,1-4H3", "smiles": "CCC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1S2" }, { "compound_id": 2320854, "pref_name": "MASUPIRDINE", "inchikey": "GWCYPEHWIZXYFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24BrN3O3S/c1-23-9-11-24(12-10-23)14-16-15-25(20-8-7-17(28-2)13-18(16)20)29(26,27)21-6-4-3-5-19(21)22/h3-8,13,15H,9-12,14H2,1-2H3", "smiles": "COc1ccc2c(c1)c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccccc1Br" }, { "compound_id": 2323687, "pref_name": "CEFTIBUTEN", "inchikey": "UNJFKXSSGBWRBZ-BJCIPQKHSA-N", "inchi": "InChI=1S/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)/b6-1-/t10-,13-/m1/s1", "smiles": "Nc1nc(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1" }, { "compound_id": 2138125, "pref_name": "CLANIDOSE", "inchikey": "YHVUVJYEERGYNU-FKSUSPILSA-N", "inchi": "InChI=1S/C8H16O4/c1-5-7(10)8(2,11-3)4-6(9)12-5/h5-7,9-10H,4H2,1-3H3/t5-,6+,7-,8+/m0/s1", "smiles": "CO[C@]1(C)C[C@H](O)O[C@@H](C)[C@@H]1O" }, { "compound_id": 2322447, "pref_name": "SODIUM PERBORATE", "inchikey": "JBUKJLNBQDQXLI-UHFFFAOYSA-N", "inchi": "InChI=1S/B2H4O8.2Na/c3-1(4)7-9-2(5,6)10-8-1;;/h3-6H;;/q-2;2*+1", "smiles": "O[B-]1(O)OO[B-](O)(O)OO1.[Na+].[Na+]" }, { "compound_id": 2319859, "pref_name": "MELITRACEN", "inchikey": "GWWLWDURRGNSRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25N/c1-21(2)19-13-7-5-10-17(19)16(12-9-15-22(3)4)18-11-6-8-14-20(18)21/h5-8,10-14H,9,15H2,1-4H3", "smiles": "CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc21" }, { "compound_id": 2322433, "pref_name": "ETHER", "inchikey": "RTZKZFJDLAIYFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3", "smiles": "CCOCC" }, { "compound_id": 2129954, "pref_name": "AZD1386", "inchikey": "DXDVSYALLVVBOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13ClF3N3O3/c1-9-5-12(20)7-13-14(9)26(16(28)18(13)15(27)24-17(29)25-18)8-10-3-2-4-11(6-10)19(21,22)23/h2-7H,8H2,1H3,(H2,24,25,27,29)", "smiles": "Cc1cc(Cl)cc2c1N(Cc1cccc(C(F)(F)F)c1)C(=O)C21NC(=O)NC1=O" }, { "compound_id": 2321381, "pref_name": "PANCURONIUM", "inchikey": "GVEAYVLWDAFXET-XGHATYIMSA-N", "inchi": "InChI=1S/C35H60N2O4/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36/h26-33H,7-23H2,1-6H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1", "smiles": "CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1" }, { "compound_id": 2319737, "pref_name": "MINAPRINE", "inchikey": "LDMWSLGGVTVJPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20)", "smiles": "Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1" }, { "compound_id": 2322195, "pref_name": "OCTAHYDROAMINOACRIDINE SUCCINATE", "inchikey": "SXNZJEKZKUJFLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2.C4H6O4/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;5-3(6)1-2-4(7)8/h1-8H2,(H2,14,15);1-2H2,(H,5,6)(H,7,8)", "smiles": "Nc1c2c(nc3c1CCCC3)CCCC2.O=C(O)CCC(=O)O" }, { "compound_id": 2127899, "pref_name": "PRAZOSIN", "inchikey": "IENZQIKPVFGBNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)", "smiles": "COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC" }, { "compound_id": 2324618, "pref_name": "PULRODEMSTAT", "inchikey": "NBAIXBAUHIQQGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23F2N5O2/c1-30-23(32)21(14-5-6-20(33-2)19(26)11-14)22(15-3-4-16(13-27)18(25)12-15)29-24(30)31-9-7-17(28)8-10-31/h3-6,11-12,17H,7-10,28H2,1-2H3", "smiles": "COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)n(C)c2=O)cc1F" }, { "compound_id": 2319402, "pref_name": "AVADOMIDE", "inchikey": "RSNPAKAFCAAMBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N4O3/c1-7-16-9-4-2-3-8(15)12(9)14(21)18(7)10-5-6-11(19)17-13(10)20/h2-4,10H,5-6,15H2,1H3,(H,17,19,20)", "smiles": "Cc1nc2cccc(N)c2c(=O)n1C1CCC(=O)NC1=O" }, { "compound_id": 2321075, "pref_name": "SELATOGREL", "inchikey": "FYXHWMQPCJOJCH-GMAHTHKFSA-N", "inchi": "InChI=1S/C28H39N6O8P/c1-3-4-16-42-28(37)33-14-12-32(13-15-33)27(36)23(19-43(38,39)40)30-26(35)22-17-24(34-11-10-21(18-34)41-2)31-25(29-22)20-8-6-5-7-9-20/h5-9,17,21,23H,3-4,10-16,18-19H2,1-2H3,(H,30,35)(H2,38,39,40)/t21-,23-/m0/s1", "smiles": "CCCCOC(=O)N1CCN(C(=O)[C@H](CP(=O)(O)O)NC(=O)c2cc(N3CC[C@H](OC)C3)nc(-c3ccccc3)n2)CC1" }, { "compound_id": 2137804, "pref_name": "(S)-4'-O-WARFARIN GLUCURONIDE", "inchikey": "FQUDCDDDIRYKGS-HSVNRGSNSA-N", "inchi": "InChI=1S/C25H24O11/c1-11(26)10-15(17-18(27)14-4-2-3-5-16(14)35-24(17)33)12-6-8-13(9-7-12)34-25-21(30)19(28)20(29)22(36-25)23(31)32/h2-9,15,19-22,25,27-30H,10H2,1H3,(H,31,32)/t15-,19-,20-,21+,22-,25?/m0/s1", "smiles": "CC(=O)C[C@@H](c1ccc(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1c(O)c2ccccc2oc1=O" }, { "compound_id": 2321190, "pref_name": "ZINC ION", "inchikey": "PTFCDOFLOPIGGS-UHFFFAOYSA-N", "inchi": "InChI=1S/Zn/q+2", "smiles": "[Zn+2]" }, { "compound_id": 2322326, "pref_name": "AZD-1236", "inchikey": "SFJFBTPHDHUUPU-OAHLLOKOSA-N", "inchi": "InChI=1S/C15H19ClN4O5S/c1-15(13(21)18-14(22)19-15)9-26(23,24)20-6-4-11(5-7-20)25-12-3-2-10(16)8-17-12/h2-3,8,11H,4-7,9H2,1H3,(H2,18,19,21,22)/t15-/m1/s1", "smiles": "C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(Cl)cn3)CC2)NC(=O)NC1=O" }, { "compound_id": 2124641, "pref_name": "METHYLENE BLUE", "inchikey": "XQAXGZLFSSPBMK-UHFFFAOYSA-M", "inchi": "InChI=1S/C16H18N3S.ClH.3H2O/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;;;;/h5-10H,1-4H3;1H;3*1H2/q+1;;;;/p-1", "smiles": "CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.O.O.O.[Cl-]" }, { "compound_id": 2324045, "pref_name": "IBREXAFUNGERP", "inchikey": "BODYFEUFKHPRCK-ZCZMVWJSSA-N", "inchi": "InChI=1S/C44H67N5O4/c1-27(2)28(3)39(7)18-19-41(9)30-12-13-33-40(8)23-52-25-44(33,31(30)14-17-42(41,10)34(39)37(50)51)22-32(35(40)53-24-43(11,45)38(4,5)6)49-36(47-26-48-49)29-15-20-46-21-16-29/h14-16,20-21,26-28,30,32-35H,12-13,17-19,22-25,45H2,1-11H3,(H,50,51)/t28-,30+,32-,33+,34-,35+,39-,40-,41-,42+,43+,44+/m1/s1", "smiles": "CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@H]4[C@@]5(C)COC[C@@]4(C[C@@H](n4ncnc4-c4ccncc4)[C@@H]5OC[C@](C)(N)C(C)(C)C)C3=CC[C@@]2(C)[C@@H]1C(=O)O" }, { "compound_id": 2323694, "pref_name": "PHENTOLAMINE MESYLATE", "inchikey": "OGIYDFVHFQEFKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3O.CH4O3S/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15;1-5(2,3)4/h2-8,11,21H,9-10,12H2,1H3,(H,18,19);1H3,(H,2,3,4)", "smiles": "CS(=O)(=O)O.Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1" }, { "compound_id": 2321592, "pref_name": "DNK333", "inchikey": "BHCJHYIMNHXLOM-WVDRJWPYSA-N", "inchi": "InChI=1S/C27H25Cl2F6N3O3/c1-38(25(41)16-12-17(26(30,31)32)14-18(13-16)27(33,34)35)19(10-15-5-7-20(28)21(29)11-15)6-8-23(39)37-22-4-2-3-9-36-24(22)40/h5-8,11-14,19,22H,2-4,9-10H2,1H3,(H,36,40)(H,37,39)/b8-6+/t19-,22+/m0/s1", "smiles": "CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](/C=C/C(=O)N[C@@H]1CCCCNC1=O)Cc1ccc(Cl)c(Cl)c1" }, { "compound_id": 2321891, "pref_name": "DISUFENTON", "inchikey": "OVTCHWSLKGENKP-GHXNOFRVSA-N", "inchi": "InChI=1S/C11H15NO7S2/c1-11(2,3)12(13)7-8-4-5-9(20(14,15)16)6-10(8)21(17,18)19/h4-7H,1-3H3,(H,14,15,16)(H,17,18,19)/b12-7-", "smiles": "CC(C)(C)/[N+]([O-])=C/c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O" }, { "compound_id": 2125030, "pref_name": "POTASSIUM CITRATE", "inchikey": "QEEAPRPFLLJWCF-UHFFFAOYSA-K", "inchi": "InChI=1S/C6H8O7.3K/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;3*+1/p-3", "smiles": "O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[K+].[K+].[K+]" }, { "compound_id": 2320481, "pref_name": "CANERTINIB DIHYDROCHLORIDE", "inchikey": "JZZFDCXSFTVOJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25ClFN5O3.2ClH/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16;;/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29);2*1H", "smiles": "C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1.Cl.Cl" }, { "compound_id": 2127806, "pref_name": "PF-114", "inchikey": "SLIVDYMORZGPLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H27F3N6O/c1-20-6-7-22(17-21(20)9-11-27-35-34-26-5-3-4-12-38(26)27)28(39)33-24-10-8-23(25(18-24)29(30,31)32)19-37-15-13-36(2)14-16-37/h3-8,10,12,17-18H,13-16,19H2,1-2H3,(H,33,39)", "smiles": "Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nnc2ccccn12" }, { "compound_id": 2319270, "pref_name": "MALTOL", "inchikey": "XPCTZQVDEJYUGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3", "smiles": "Cc1occc(=O)c1O" }, { "compound_id": 2123236, "pref_name": "BROMOCRIPTINE MESYLATE", "inchikey": "NOJMTMIRQRDZMT-GSPXQYRGSA-N", "inchi": "InChI=1S/C32H40BrN5O5.CH4O3S/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18;1-5(2,3)4/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39);1H3,(H,2,3,4)/t18-,23-,24+,25+,31-,32+;/m1./s1", "smiles": "CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CS(=O)(=O)O" }, { "compound_id": 2323716, "pref_name": "TRANSCROCETINATE SODIUM", "inchikey": "RMDMBHQVNHQDDD-VFWKRBOSSA-L", "inchi": "InChI=1S/C20H24O4.2Na/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24;;/h5-14H,1-4H3,(H,21,22)(H,23,24);;/q;2*+1/p-2/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+;;", "smiles": "CC(/C=C/C=C(\\C)C(=O)[O-])=C\\C=C\\C=C(C)\\C=C\\C=C(/C)C(=O)[O-].[Na+].[Na+]" }, { "compound_id": 2318682, "pref_name": "RIVIPANSEL SODIUM", "inchikey": "QQDCIMVGFXSAJH-DJFGCAFRSA-J", "inchi": "InChI=1S/C58H74N6O31S3.4Na/c1-27-45(69)47(71)48(72)56(90-27)95-49-35(62-53(74)36-23-41(66)64-58(78)63-36)19-31(20-37(49)92-57-51(94-55(77)29-10-6-3-7-11-29)50(46(70)39(24-65)93-57)91-38(54(75)76)16-28-8-4-2-5-9-28)52(73)60-13-12-59-42(67)25-88-14-15-89-26-43(68)61-34-21-32(96(79,80)81)17-30-18-33(97(82,83)84)22-40(44(30)34)98(85,86)87;;;;/h3,6-7,10-11,17-18,21-23,27-28,31,35,37-39,45-51,56-57,65,69-72H,2,4-5,8-9,12-16,19-20,24-26H2,1H3,(H,59,67)(H,60,73)(H,61,68)(H,62,74)(H,75,76)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H2,63,64,66,78);;;;/q;4*+1/p-4/t27-,31+,35-,37+,38-,39+,45+,46-,47+,48-,49+,50-,51+,56-,57+;;;;/m0..../s1", "smiles": "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(=O)c3cc(=O)[nH]c(=O)[nH]3)C[C@@H](C(=O)NCCNC(=O)COCCOCC(=O)Nc3cc(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c34)C[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)[O-])[C@H]2OC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O.[Na+].[Na+].[Na+].[Na+]" }, { "compound_id": 2125489, "pref_name": "TOLVAPTAN", "inchikey": "GYHCTFXIZSNGJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H25ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31)", "smiles": "Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1" }, { "compound_id": 2321401, "pref_name": "CYCLOBARBITAL CALCIUM", "inchikey": "LQOCSNZFBLPUID-UHFFFAOYSA-L", "inchi": "InChI=1S/2C12H16N2O3.Ca/c2*1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;/h2*6H,2-5,7H2,1H3,(H2,13,14,15,16,17);/q;;+2/p-2", "smiles": "CCC1(C2=CCCCC2)C(=O)[N-]C(=O)NC1=O.CCC1(C2=CCCCC2)C(=O)[N-]C(=O)NC1=O.[Ca+2]" }, { "compound_id": 2123303, "pref_name": "CALCIUM GLUCONATE", "inchikey": "NEEHYRZPVYRGPP-IYEMJOQQSA-L", "inchi": "InChI=1S/2C6H12O7.Ca/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1", "smiles": "O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ca+2]" }, { "compound_id": 2324612, "pref_name": "BGC-20-1531", "inchikey": "TVDHMDXPKGMXRT-UHFFFAOYSA-M", "inchi": "InChI=1S/C26H24N2O6S.Na/c1-17-6-4-5-7-25(17)35(30,31)28-26(29)24-14-20(18(2)34-24)16-33-21-10-8-19(9-11-21)23-13-12-22(32-3)15-27-23;/h4-15H,16H2,1-3H3,(H,28,29);/q;+1/p-1", "smiles": "COc1ccc(-c2ccc(OCc3cc(C(=O)[N-]S(=O)(=O)c4ccccc4C)oc3C)cc2)nc1.[Na+]" }, { "compound_id": 2322012, "pref_name": "PHENYLPROPANOLAMINE", "inchikey": "DLNKOYKMWOXYQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3", "smiles": "CC(N)C(O)c1ccccc1" }, { "compound_id": 2137939, "pref_name": "DEHYDRONIFEDIPINE", "inchikey": "UMQHJQGNGLQJPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8H,1-4H3", "smiles": "COC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1ccccc1[N+](=O)[O-]" }, { "compound_id": 2124761, "pref_name": "NETARSUDIL DIMESYLATE", "inchikey": "QQDRLKRHJOAQDC-FBHGDYMESA-N", "inchi": "InChI=1S/C28H27N3O3.2CH4O3S/c1-18-3-10-25(19(2)13-18)28(33)34-17-20-4-6-21(7-5-20)26(15-29)27(32)31-24-9-8-23-16-30-12-11-22(23)14-24;2*1-5(2,3)4/h3-14,16,26H,15,17,29H2,1-2H3,(H,31,32);2*1H3,(H,2,3,4)/t26-;;/m1../s1", "smiles": "CS(=O)(=O)O.CS(=O)(=O)O.Cc1ccc(C(=O)OCc2ccc([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1" }, { "compound_id": 2124065, "pref_name": "FULVESTRANT", "inchikey": "VWUXBMIQPBEWFH-WCCTWKNTSA-N", "inchi": "InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1", "smiles": "C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O" }, { "compound_id": 2124618, "pref_name": "METHAZOLAMIDE", "inchikey": "FLOSMHQXBMRNHR-QPJJXVBHSA-N", "inchi": "InChI=1S/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12)/b7-4+", "smiles": "CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C" }, { "compound_id": 2138146, "pref_name": "GLUCURONIDE CONJUGATE METABOITE", "inchikey": "NQBXYROGWADTEP-BMIFTDJJSA-N", "inchi": "InChI=1S/C21H22I3NO9/c22-10-6-9(32-19-11(23)3-8(4-12(19)24)5-13(25)20(30)31)1-2-14(10)33-21-18(29)17(28)16(27)15(7-26)34-21/h1-4,6,13,15-18,21,26-29H,5,7,25H2,(H,30,31)/t13-,15+,16+,17-,18+,21?/m0/s1", "smiles": "N[C@@H](Cc1cc(I)c(Oc2ccc(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(I)c2)c(I)c1)C(=O)O" }, { "compound_id": 2138005, "pref_name": "ETHINYL ESTRADIOL-3-O-SULFATE", "inchikey": "WLGIWVFFGMPRLM-SLHNCBLASA-N", "inchi": "InChI=1S/C20H24O5S/c1-3-20(21)11-9-18-17-6-4-13-12-14(25-26(22,23)24)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21H,4,6,8-11H2,2H3,(H,22,23,24)/t16-,17-,18+,19+,20+/m1/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OS(=O)(=O)O)ccc4[C@H]3CC[C@@]21C" }, { "compound_id": 2321992, "pref_name": "VENGLUSTAT MALATE", "inchikey": "SQXUKOJKIWCALK-PKLMIRHRSA-N", "inchi": "InChI=1S/C20H24FN3O2S.C4H6O5/c1-20(2,17-12-27-18(22-17)14-3-5-15(21)6-4-14)23-19(25)26-16-11-24-9-7-13(16)8-10-24;5-2(4(8)9)1-3(6)7/h3-6,12-13,16H,7-11H2,1-2H3,(H,23,25);2,5H,1H2,(H,6,7)(H,8,9)/t16-;/m1./s1", "smiles": "CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1.O=C(O)CC(O)C(=O)O" }, { "compound_id": 2123221, "pref_name": "BREMELANOTIDE ACETATE", "inchikey": "MAYUSRUHXFWITM-GBRHMYBBSA-N", "inchi": "InChI=1S/C50H68N14O10.C2H4O2/c1-3-4-16-35(58-29(2)65)43(67)64-41-25-42(66)54-20-11-10-18-37(49(73)74)60-46(70)39(23-31-26-56-34-17-9-8-15-33(31)34)62-44(68)36(19-12-21-55-50(51)52)59-45(69)38(22-30-13-6-5-7-14-30)61-47(71)40(63-48(41)72)24-32-27-53-28-57-32;1-2(3)4/h5-9,13-15,17,26-28,35-41,56H,3-4,10-12,16,18-25H2,1-2H3,(H,53,57)(H,54,66)(H,58,65)(H,59,69)(H,60,70)(H,61,71)(H,62,68)(H,63,72)(H,64,67)(H,73,74)(H4,51,52,55);1H3,(H,3,4)/t35-,36-,37-,38+,39-,40-,41-;/m0./s1", "smiles": "CC(=O)O.CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O" }, { "compound_id": 2127474, "pref_name": "NALDEMEDINE", "inchikey": "AXQACEQYCPKDMV-RZAWKFBISA-N", "inchi": "InChI=1S/C32H34N4O6/c1-30(2,29-33-27(35-42-29)18-6-4-3-5-7-18)34-28(39)20-15-32(40)22-14-19-10-11-21(37)25-23(19)31(32,26(41-25)24(20)38)12-13-36(22)16-17-8-9-17/h3-7,10-11,17,22,26,37-38,40H,8-9,12-16H2,1-2H3,(H,34,39)/t22-,26+,31+,32-/m1/s1", "smiles": "CC(C)(NC(=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1)c1nc(-c2ccccc2)no1" }, { "compound_id": 2319540, "pref_name": "MEQUITAZINE", "inchikey": "FXKSIMKLXMWGEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2S/c1-3-7-18-16(5-1)22(17-6-2-4-8-19(17)23-18)15-20-9-12-21(13-10-20)14-11-20/h1-8H,9-15H2", "smiles": "c1ccc2c(c1)Sc1ccccc1N2CC12CCN(CC1)CC2" }, { "compound_id": 2320109, "pref_name": "CLEMIZOLE", "inchikey": "CJXAEXPPLWQRFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2", "smiles": "Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1" }, { "compound_id": 2123998, "pref_name": "FLAVOXATE HYDROCHLORIDE", "inchikey": "XOEVKNFZUQEERE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25NO4.ClH/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25;/h2,4-5,8-12H,3,6-7,13-16H2,1H3;1H", "smiles": "Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O.Cl" }, { "compound_id": 2124390, "pref_name": "ISTRADEFYLLINE", "inchikey": "IQVRBWUUXZMOPW-PKNBQFBNSA-N", "inchi": "InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+", "smiles": "CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O" }, { "compound_id": 2138011, "pref_name": "(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(2-(DIMETHYLAMINO)ETHYLAMINO)-13-HYDROXY-10-(HYDROXYMETHYL)-8,14-DIMETHOXY-4,12,16-TRIMETHYL-3,20,22-TRIOXO-2-AZABICYCLO[16.3.1]DOCOSA-1(21),4,6,10,18-PENTAEN-9-YL CARBAMATE", "inchikey": "GKYPECVVIPYPRW-CCJULLHPSA-N", "inchi": "InChI=1S/C32H48N4O9/c1-18-13-22-27(34-11-12-36(4)5)24(38)16-23(29(22)40)35-31(41)19(2)9-8-10-25(43-6)30(45-32(33)42)21(17-37)15-20(3)28(39)26(14-18)44-7/h8-10,15-16,18,20,25-26,28,30,34,37,39H,11-14,17H2,1-7H3,(H2,33,42)(H,35,41)/b10-8-,19-9+,21-15+/t18-,20+,25+,26+,28-,30+/m1/s1", "smiles": "CO[C@H]1/C=C\\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\\CO)[C@@H]1OC(N)=O)C2=O" }, { "compound_id": 2319751, "pref_name": "SIMOTINIB", "inchikey": "OXWUWXCJDBRCCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26ClFN4O4/c1-32-21-12-20-17(23(29-15-28-20)30-16-2-3-19(27)18(26)10-16)11-22(21)33-7-6-31-13-24(4-5-24)25(14-31)34-8-9-35-25/h2-3,10-12,15H,4-9,13-14H2,1H3,(H,28,29,30)", "smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC2(CC2)C2(C1)OCCO2" }, { "compound_id": 2123639, "pref_name": "DEXAMETHASONE ACETATE", "inchikey": "AKUJBENLRBOFTD-RPRRAYFGSA-N", "inchi": "InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,19+,21+,22+,23+,24+/m1/s1", "smiles": "CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C" }, { "compound_id": 2125900, "pref_name": "AZIMILIDE DIHYDROCHLORIDE", "inchikey": "HHPSICLSNHCSNZ-BYEGLACWSA-N", "inchi": "InChI=1S/C23H28ClN5O3.2ClH/c1-26-12-14-27(15-13-26)10-2-3-11-28-22(30)17-29(23(28)31)25-16-20-8-9-21(32-20)18-4-6-19(24)7-5-18;;/h4-9,16H,2-3,10-15,17H2,1H3;2*1H/b25-16+;;", "smiles": "CN1CCN(CCCCN2C(=O)CN(/N=C/c3ccc(-c4ccc(Cl)cc4)o3)C2=O)CC1.Cl.Cl" }, { "compound_id": 2123885, "pref_name": "ESTRADIOL ACETATE", "inchikey": "FHXBMXJMKMWVRG-SLHNCBLASA-N", "inchi": "InChI=1S/C20H26O3/c1-12(21)23-14-4-6-15-13(11-14)3-5-17-16(15)9-10-20(2)18(17)7-8-19(20)22/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1", "smiles": "CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12" }, { "compound_id": 2322405, "pref_name": "ETHAMSYLATE", "inchikey": "HBGOLJKPSFNJSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O5S.C4H11N/c7-4-1-2-5(8)6(3-4)12(9,10)11;1-3-5-4-2/h1-3,7-8H,(H,9,10,11);5H,3-4H2,1-2H3", "smiles": "CCNCC.O=S(=O)(O)c1cc(O)ccc1O" }, { "compound_id": 2320666, "pref_name": "ESTROGEN", "inchikey": "GJUHUIXJLZINMA-MJCUULBUSA-N", "inchi": "InChI=1S/C21H26O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2/h5,7,13,17-19,22-23H,4,6,8-9,11-12H2,1-2H3/t17-,18-,19+,20+,21+/m1/s1", "smiles": "CC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C" }, { "compound_id": 2127667, "pref_name": "OZANIMOD", "inchikey": "XRVDGNKRPOAQTN-FQEVSTJZSA-N", "inchi": "InChI=1S/C23H24N4O3/c1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28/h3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3/t20-/m0/s1", "smiles": "CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)no2)cc1C#N" }, { "compound_id": 2123140, "pref_name": "BALSALAZIDE DISODIUM", "inchikey": "CKMOQBVBEGCJGW-LLIZZRELSA-L", "inchi": "InChI=1S/C17H15N3O6.2Na/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23;;/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26);;/q;2*+1/p-2/b20-19+;;", "smiles": "O=C([O-])CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)[O-])c2)cc1.[Na+].[Na+]" }, { "compound_id": 2127760, "pref_name": "PF-00489791", "inchikey": "ZUHZNKJIJDAJFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28N8O4S/c1-6-27(4)20-23-15-16(19(29)26-33(5,30)31)25-28(10-11-32-7-2)17(15)18(24-20)22-14-12-13(3)8-9-21-14/h8-9,12H,6-7,10-11H2,1-5H3,(H,26,29)(H,21,22,23,24)", "smiles": "CCOCCn1nc(C(=O)NS(C)(=O)=O)c2nc(N(C)CC)nc(Nc3cc(C)ccn3)c21" }, { "compound_id": 2321993, "pref_name": "IOXAGLATE MEGLUMINE", "inchikey": "HUHDYASLFWQVOL-WZTVWXICSA-N", "inchi": "InChI=1S/C24H21I6N5O8.C7H17NO5/c1-7(37)35(3)20-17(29)10(21(39)31-2)13(25)11(18(20)30)23(41)33-6-8(38)34-19-15(27)9(22(40)32-4-5-36)14(26)12(16(19)28)24(42)43;1-8-2-4(10)6(12)7(13)5(11)3-9/h36H,4-6H2,1-3H3,(H,31,39)(H,32,40)(H,33,41)(H,34,38)(H,42,43);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1", "smiles": "CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO" }, { "compound_id": 2123955, "pref_name": "EZETIMIBE", "inchikey": "OLNTVTPDXPETLC-XPWALMASSA-N", "inchi": "InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1", "smiles": "O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1" }, { "compound_id": 2131955, "pref_name": "FLORTAUCIPIR F 18", "inchikey": "GETAAWDSFUCLBS-SJPDSGJFSA-N", "inchi": "InChI=1S/C16H10FN3/c17-16-4-2-11(8-19-16)10-1-3-12-13-9-18-6-5-14(13)20-15(12)7-10/h1-9,20H/i17-1", "smiles": "[18F]c1ccc(-c2ccc3c(c2)[nH]c2ccncc23)cn1" }, { "compound_id": 2127571, "pref_name": "NOX-100", "inchikey": "PLQRBFAACWRSKF-LJTMIZJLSA-M", "inchi": "InChI=1S/C8H17NO5S2.Na/c1-9(8(15)16)2-4(11)6(13)7(14)5(12)3-10;/h4-7,10-14H,2-3H2,1H3,(H,15,16);/q;+1/p-1/t4-,5+,6+,7+;/m0./s1", "smiles": "CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=S)[S-].[Na+]" }, { "compound_id": 2123835, "pref_name": "ENZALUTAMIDE", "inchikey": "WXCXUHSOUPDCQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16F4N4O2S/c1-20(2)18(31)28(12-5-4-11(10-26)15(8-12)21(23,24)25)19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h4-9H,1-3H3,(H,27,30)", "smiles": "CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F" }, { "compound_id": 2320430, "pref_name": "KANAMYCIN A", "inchikey": "SBUJHOSQTJFQJX-KSACQAOKSA-N", "inchi": "InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6+,7-,8+,9-,10+,11-,12-,13+,14-,15+,16-,17-,18+/m1/s1", "smiles": "NC[C@@H]1O[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O" }, { "compound_id": 2321198, "pref_name": "AZD-1480", "inchikey": "PDOQBOJDRPLBQU-QMMMGPOBSA-N", "inchi": "InChI=1S/C14H14ClFN8/c1-7-3-11(24-23-7)21-13-10(15)6-19-14(22-13)20-8(2)12-17-4-9(16)5-18-12/h3-6,8H,1-2H3,(H3,19,20,21,22,23,24)/t8-/m0/s1", "smiles": "Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)[nH]n1" }, { "compound_id": 2124976, "pref_name": "PHENYTOIN", "inchikey": "CXOFVDLJLONNDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)", "smiles": "O=C1N=C(O)NC1(c1ccccc1)c1ccccc1" }, { "compound_id": 2319041, "pref_name": "HYOSCYAMINE SULFATE", "inchikey": "BXSVDJUWKSRQMD-ITMJLNKNSA-N", "inchi": "InChI=1S/2C17H23NO3.H2O4S.2H2O/c2*1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;1-5(2,3)4;;/h2*2-6,13-16,19H,7-11H2,1H3;(H2,1,2,3,4);2*1H2/t2*13-,14+,15+,16-;;;/m11.../s1", "smiles": "CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@H](CO)c1ccccc1)C2.CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@H](CO)c1ccccc1)C2.O.O.O=S(=O)(O)O" }, { "compound_id": 2324103, "pref_name": "SETIPIPRANT", "inchikey": "IHAXLPDVOWLUOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19FN2O3/c25-16-8-9-21-19(12-16)20-13-26(11-10-22(20)27(21)14-23(28)29)24(30)18-7-3-5-15-4-1-2-6-17(15)18/h1-9,12H,10-11,13-14H2,(H,28,29)", "smiles": "O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccc3ccccc13)CC2" }, { "compound_id": 2318666, "pref_name": "AM-211", "inchikey": "OPXIRFWNLBDKQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H27F3N2O4/c1-3-32(26(35)31-16-18-7-5-4-6-8-18)17-20-15-21(27(28,29)30)10-11-22(20)23-13-19(14-25(33)34)9-12-24(23)36-2/h4-13,15H,3,14,16-17H2,1-2H3,(H,31,35)(H,33,34)", "smiles": "CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)NCc1ccccc1" }, { "compound_id": 2322414, "pref_name": "WNT-974", "inchikey": "XXYGTCZJJLTAGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20N6O/c1-15-9-17(12-28-23(15)18-5-6-25-16(2)10-18)11-22(30)29-21-4-3-19(13-27-21)20-14-24-7-8-26-20/h3-10,12-14H,11H2,1-2H3,(H,27,29,30)", "smiles": "Cc1cc(-c2ncc(CC(=O)Nc3ccc(-c4cnccn4)cn3)cc2C)ccn1" }, { "compound_id": 2323635, "pref_name": "DABIGATRAN", "inchikey": "YBSJFWOBGCMAKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)", "smiles": "Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccccn3)ccc21" }, { "compound_id": 2128072, "pref_name": "RIVOGLITAZONE", "inchikey": "XMSXOLDPMGMWTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19N3O4S/c1-23-16-10-14(26-2)7-8-15(16)21-18(23)11-27-13-5-3-12(4-6-13)9-17-19(24)22-20(25)28-17/h3-8,10,17H,9,11H2,1-2H3,(H,22,24,25)", "smiles": "COc1ccc2nc(COc3ccc(CC4SC(=O)NC4=O)cc3)n(C)c2c1" }, { "compound_id": 2127965, "pref_name": "PZ-128", "inchikey": "VZRIKWNVDCTBTF-BKGFHLQYSA-N", "inchi": "InChI=1S/C55H99N13O9/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-31-47(70)63-41(28-21-23-32-56)51(74)64-42(29-22-24-33-57)52(75)68-46(37-69)54(77)65-43(30-25-34-61-55(59)60)50(73)62-39(4)49(72)67-45(35-38(2)3)53(76)66-44(48(58)71)36-40-26-18-17-19-27-40/h17-19,26-27,38-39,41-46,69H,5-16,20-25,28-37,56-57H2,1-4H3,(H2,58,71)(H,62,73)(H,63,70)(H,64,74)(H,65,77)(H,66,76)(H,67,72)(H,68,75)(H4,59,60,61)/t39-,41-,42-,43-,44-,45-,46-/m0/s1", "smiles": "CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O" }, { "compound_id": 2320930, "pref_name": "THIOSULFURIC ACID", "inchikey": "DHCDFWKWKRSZHF-UHFFFAOYSA-N", "inchi": "InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)", "smiles": "O=S(=O)(O)S" }, { "compound_id": 2124068, "pref_name": "GABAPENTIN", "inchikey": "UGJMXCAKCUNAIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)", "smiles": "NCC1(CC(=O)O)CCCCC1" }, { "compound_id": 2124983, "pref_name": "PIMOZIDE", "inchikey": "YVUQSNJEYSNKRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)", "smiles": "O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1" }, { "compound_id": 2322162, "pref_name": "POTASSIUM OXYBATE", "inchikey": "TXSIWDVUJVMMKM-UHFFFAOYSA-M", "inchi": "InChI=1S/C4H8O3.K/c5-3-1-2-4(6)7;/h5H,1-3H2,(H,6,7);/q;+1/p-1", "smiles": "O=C([O-])CCCO.[K+]" }, { "compound_id": 2318659, "pref_name": "RO-6870810", "inchikey": "PKQXLRYFPSZKDU-QFIPXVFZSA-N", "inchi": "InChI=1S/C27H34ClN7OS/c1-17-18(2)37-27-24(17)25(20-6-8-21(28)9-7-20)30-22(26-32-31-19(3)35(26)27)16-23(36)29-10-5-11-34-14-12-33(4)13-15-34/h6-9,22H,5,10-16H2,1-4H3,(H,29,36)/t22-/m0/s1", "smiles": "Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCN1CCN(C)CC1)c1nnc(C)n1-2" }, { "compound_id": 2128961, "pref_name": "BMS-986094", "inchikey": "YFXGICNMLCGLHJ-RSKRLRQZSA-N", "inchi": "InChI=1S/C30H39N6O9P/c1-17(26(38)42-15-29(2,3)4)35-46(40,45-20-13-9-11-18-10-7-8-12-19(18)20)43-14-21-23(37)30(5,39)27(44-21)36-16-32-22-24(36)33-28(31)34-25(22)41-6/h7-13,16-17,21,23,27,37,39H,14-15H2,1-6H3,(H,35,40)(H2,31,33,34)/t17-,21+,23+,27+,30+,46?/m0/s1", "smiles": "COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OCC(C)(C)C)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)O" }, { "compound_id": 2320968, "pref_name": "ENMD-981693", "inchikey": "OVSKGTONMLKNPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16N4O4/c1-24-10-15(13-5-3-4-6-17(13)24)19-20(22(28)23-21(19)27)16-11-25(2)18-9-12(26(29)30)7-8-14(16)18/h3-11H,1-2H3,(H,23,27,28)", "smiles": "Cn1cc(C2=C(c3cn(C)c4cc([N+](=O)[O-])ccc34)C(=O)NC2=O)c2ccccc21" }, { "compound_id": 2323968, "pref_name": "CEPHALEXIN", "inchikey": "ZAIPMKNFIOOWCQ-UEKVPHQBSA-N", "inchi": "InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1", "smiles": "CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1" }, { "compound_id": 2128404, "pref_name": "TELATINIB", "inchikey": "QFCXANHHBCGMAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16ClN5O3/c1-22-19(27)16-10-12(6-8-23-16)11-29-20-17-15(7-9-28-17)18(25-26-20)24-14-4-2-13(21)3-5-14/h2-10H,11H2,1H3,(H,22,27)(H,24,25)", "smiles": "CNC(=O)c1cc(COc2nnc(Nc3ccc(Cl)cc3)c3ccoc23)ccn1" }, { "compound_id": 2127252, "pref_name": "LUCANTHONE", "inchikey": "FBQPGGIHOFZRGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N2OS/c1-4-22(5-2)13-12-21-16-11-10-14(3)20-18(16)19(23)15-8-6-7-9-17(15)24-20/h6-11,21H,4-5,12-13H2,1-3H3", "smiles": "CCN(CC)CCNc1ccc(C)c2sc3ccccc3c(=O)c12" }, { "compound_id": 2128356, "pref_name": "TANDOSPIRONE", "inchikey": "CEIJFEGBUDEYSX-FZDBZEDMSA-N", "inchi": "InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2/t15-,16+,17+,18-", "smiles": "O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1" }, { "compound_id": 2320682, "pref_name": "GSK-690693", "inchikey": "KGPGFQWBCSZGEL-ZDUSSCGKSA-N", "inchi": "InChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)/t13-/m0/s1", "smiles": "CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCCNC3)c21" }, { "compound_id": 2124565, "pref_name": "MECHLORETHAMINE HYDROCHLORIDE", "inchikey": "QZIQJVCYUQZDIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11Cl2N.ClH/c1-8(4-2-6)5-3-7;/h2-5H2,1H3;1H", "smiles": "CN(CCCl)CCCl.Cl" }, { "compound_id": 2322393, "pref_name": "BFPET", "inchikey": "QWPLCHDPESWJRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19FP/c25-20-16-18-24(19-17-20)26(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-19H/q+1", "smiles": "Fc1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1" }, { "compound_id": 2131231, "pref_name": "LEVOSALBUTAMOL", "inchikey": "NDAUXUAQIAJITI-LBPRGKRZSA-N", "inchi": "InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m0/s1", "smiles": "CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1" }, { "compound_id": 2321679, "pref_name": "PHENFORMIN HYDROCHLORIDE", "inchikey": "YSUCWSWKRIOILX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N5.ClH/c11-9(12)15-10(13)14-7-6-8-4-2-1-3-5-8;/h1-5H,6-7H2,(H6,11,12,13,14,15);1H", "smiles": "Cl.N=C(N)NC(=N)NCCc1ccccc1" }, { "compound_id": 2126104, "pref_name": "CABOTEGRAVIR", "inchikey": "WCWSTNLSLKSJPK-LKFCYVNXSA-N", "inchi": "InChI=1S/C19H17F2N3O5/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27)/t9-,14+/m0/s1", "smiles": "C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12" }, { "compound_id": 2321111, "pref_name": "DIPHENOXYLATE HYDROCHLORIDE", "inchikey": "SHTAFWKOISOCBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H32N2O2.ClH/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27;/h3-17H,2,18-23H2,1H3;1H", "smiles": "CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1.Cl" }, { "compound_id": 2319934, "pref_name": "LENIOLISIB", "inchikey": "MWKYMZXCGYXLPL-ZDUSSCGKSA-N", "inchi": "InChI=1S/C21H25F3N6O2/c1-3-18(31)30-6-4-13(10-30)28-19-15-11-29(7-5-17(15)26-12-27-19)14-8-16(21(22,23)24)20(32-2)25-9-14/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,26,27,28)/t13-/m0/s1", "smiles": "CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1" }, { "compound_id": 2128214, "pref_name": "SITAMAQUINE", "inchikey": "RVAKDGYPIVSYEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H33N3O/c1-5-24(6-2)14-10-8-7-9-12-22-20-16-18(25-4)15-19-17(3)11-13-23-21(19)20/h11,13,15-16,22H,5-10,12,14H2,1-4H3", "smiles": "CCN(CC)CCCCCCNc1cc(OC)cc2c(C)ccnc12" }, { "compound_id": 2131770, "pref_name": "SPK-843", "inchikey": "UJGVOBAKMNJQEV-SBUJTFOESA-N", "inchi": "InChI=1S/C67H103N5O19/c1-42-21-19-17-15-13-11-9-10-12-14-16-18-20-22-54(89-66-63(85)61(62(84)44(3)88-66)70-58(82)41-72(7)8)38-57-60(65(86)69-29-30-71(5)6)56(81)40-67(87,91-57)39-53(79)35-51(77)33-49(75)31-48(74)32-50(76)34-52(78)37-59(83)90-64(42)43(2)23-28-47(73)36-55(80)45-24-26-46(68-4)27-25-45/h9-22,24-27,42-44,47-49,51-54,56-57,60-64,66,68,73-75,77-79,81,84-85,87H,23,28-41H2,1-8H3,(H,69,86)(H,70,82)/b10-9+,13-11+,14-12+,17-15+,18-16+,21-19+,22-20+/t42?,43-,44+,47?,48+,49-,51-,52+,53-,54-,56-,57-,60+,61-,62+,63-,64?,66-,67+/m0/s1", "smiles": "CNc1ccc(C(=O)CC(O)CC[C@H](C)C2OC(=O)C[C@H](O)CC(=O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)NCCN(C)C)[C@H](C[C@@H](O[C@@H]4O[C@H](C)[C@@H](O)[C@H](NC(=O)CN(C)C)[C@@H]4O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C2C)O3)cc1" }, { "compound_id": 2320258, "pref_name": "IOFLUBENZAMIDE I 131", "inchikey": "UPRRZQGAQRAODM-AWUWEVMDSA-N", "inchi": "InChI=1S/C21H25FIN3O3/c1-4-26(5-2)11-10-24-21(28)16-12-17(23)18(13-19(16)29-3)25-20(27)14-6-8-15(22)9-7-14/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,24,28)(H,25,27)/i23+4", "smiles": "CCN(CC)CCNC(=O)c1cc([131I])c(NC(=O)c2ccc(F)cc2)cc1OC" }, { "compound_id": 2122902, "pref_name": "ALCLOMETASONE DIPROPIONATE", "inchikey": "DJHCCTTVDRAMEH-DUUJBDRPSA-N", "inchi": "InChI=1S/C28H37ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h8-9,11,15,18-20,24-25,31H,6-7,10,12-14H2,1-5H3/t15-,18+,19-,20+,24-,25+,26+,27+,28+/m1/s1", "smiles": "CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl" }, { "compound_id": 2128076, "pref_name": "ROCURONIUM", "inchikey": "YXRDKMPIGHSVRX-OOJCLDBCSA-N", "inchi": "InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1", "smiles": "C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1" }, { "compound_id": 2321641, "pref_name": "AZD-4877", "inchikey": "SMFXSYMLJDHGIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H33N5O2S/c1-18(2)24(32(16-8-15-29)27(34)22-13-11-19(3)12-14-22)25-30-26-23(20(4)31-36-26)28(35)33(25)17-21-9-6-5-7-10-21/h5-7,9-14,18,24H,8,15-17,29H2,1-4H3", "smiles": "Cc1ccc(C(=O)N(CCCN)C(c2nc3snc(C)c3c(=O)n2Cc2ccccc2)C(C)C)cc1" }, { "compound_id": 2124057, "pref_name": "FOSINOPRIL SODIUM", "inchikey": "TVTJZMHAIQQZTL-WATAJHSMSA-M", "inchi": "InChI=1S/C30H46NO7P.Na/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24;/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35);/q;+1/p-1/t25-,26+,30+,39-;/m1./s1", "smiles": "CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)[O-])C(C)C.[Na+]" }, { "compound_id": 2126864, "pref_name": "GLUTAMIC ACID HYDROCHLORIDE", "inchikey": "RPAJSBKBKSSMLJ-DFWYDOINSA-N", "inchi": "InChI=1S/C5H9NO4.ClH/c6-3(5(9)10)1-2-4(7)8;/h3H,1-2,6H2,(H,7,8)(H,9,10);1H/t3-;/m0./s1", "smiles": "Cl.N[C@@H](CCC(=O)O)C(=O)O" }, { "compound_id": 2319887, "pref_name": "ERTEBEREL", "inchikey": "XIESSJVMWNJCGZ-VKJFTORMSA-N", "inchi": "InChI=1S/C18H18O3/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(20)8-9-17(16)21-18/h4-10,14-15,18-20H,1-3H2/t14-,15+,18+/m1/s1", "smiles": "Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CCC[C@@H]32)cc1" }, { "compound_id": 2320427, "pref_name": "RAPACURONIUM", "inchikey": "HTIKWNNIPGXLGM-YLINKJIISA-N", "inchi": "InChI=1S/C37H61N2O4/c1-6-20-39(21-12-9-13-22-39)32-24-30-28-15-14-27-23-33(42-26(3)40)31(38-18-10-8-11-19-38)25-37(27,5)29(28)16-17-36(30,4)35(32)43-34(41)7-2/h6,27-33,35H,1,7-25H2,2-5H3/q+1/t27-,28+,29-,30-,31-,32-,33-,35-,36-,37-/m0/s1", "smiles": "C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1" }, { "compound_id": 2138245, "pref_name": "4-(METHYLAMINO)-1-(3-PYRIDYL)-1-BUTANONE", "inchikey": "SGDIDUFQYHRMPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O/c1-11-6-3-5-10(13)9-4-2-7-12-8-9/h2,4,7-8,11H,3,5-6H2,1H3", "smiles": "CNCCCC(=O)c1cccnc1" }, { "compound_id": 2320172, "pref_name": "PRAZIQUANTEL, (R)-", "inchikey": "FSVJFNAIGNNGKK-KRWDZBQOSA-N", "inchi": "InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2/t17-/m0/s1", "smiles": "O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3[C@@H]2C1" }, { "compound_id": 2128513, "pref_name": "TP-3654", "inchikey": "XRNVABDYQLHODA-JCNLHEQBSA-N", "inchi": "InChI=1S/C22H25F3N4O/c1-21(2,30)15-6-8-17(9-7-15)27-19-10-11-20-26-13-18(29(20)28-19)14-4-3-5-16(12-14)22(23,24)25/h3-5,10-13,15,17,30H,6-9H2,1-2H3,(H,27,28)/t15-,17-", "smiles": "CC(C)(O)[C@H]1CC[C@H](Nc2ccc3ncc(-c4cccc(C(F)(F)F)c4)n3n2)CC1" }, { "compound_id": 2125465, "pref_name": "TIMOLOL", "inchikey": "BLJRIMJGRPQVNF-JTQLQIEISA-N", "inchi": "InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1", "smiles": "CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1" }, { "compound_id": 2123737, "pref_name": "DOLUTEGRAVIR", "inchikey": "RHWKPHLQXYSBKR-BMIGLBTASA-N", "inchi": "InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/m1/s1", "smiles": "C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N21" }, { "compound_id": 2123506, "pref_name": "CLOXACILLIN SODIUM", "inchikey": "KCUWTKOTPIUBRI-VICXVTCVSA-M", "inchi": "InChI=1S/C19H18ClN3O5S.Na.H2O/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23;;/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1", "smiles": "Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12.O.[Na+]" }, { "compound_id": 2323825, "pref_name": "CYCLOSPORINE", "inchikey": "PMATZTZNYRCHOR-CGLBZJNRSA-N", "inchi": "InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1", "smiles": "C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C" }, { "compound_id": 2137787, "pref_name": "OXYPURINOL-7-RIBONUCLEOTIDE", "inchikey": "MQUCTOVROBQKHW-RRKCRQDMSA-N", "inchi": "InChI=1S/C10H13N4O8P/c15-5-1-7(22-6(5)3-21-23(18,19)20)14-8-4(2-11-13-8)9(16)12-10(14)17/h2,5-7,15H,1,3H2,(H,11,13)(H,12,16,17)(H2,18,19,20)/t5-,6+,7+/m0/s1", "smiles": "O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c2[nH]ncc12" }, { "compound_id": 2137987, "pref_name": "ERYTHROHYDROBUPROPION", "inchikey": "NDPTTXIBLSWNSF-CABZTGNLSA-N", "inchi": "InChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3/t9-,12-/m0/s1", "smiles": "C[C@H](NC(C)(C)C)[C@H](O)c1cccc(Cl)c1" }, { "compound_id": 2319073, "pref_name": "STRONTIUM", "inchikey": "KJNGJIPPQOFCSK-UHFFFAOYSA-N", "inchi": "InChI=1S/Sr.2H", "smiles": "[SrH2]" }, { "compound_id": 2321465, "pref_name": "GSK-1059615", "inchikey": "QDITZBLZQQZVEE-YBEGLDIGSA-N", "inchi": "InChI=1S/C18H11N3O2S/c22-17-16(24-18(23)21-17)10-11-1-2-15-14(9-11)13(5-8-20-15)12-3-6-19-7-4-12/h1-10H,(H,21,22,23)/b16-10-", "smiles": "O=C1NC(=O)/C(=C/c2ccc3nccc(-c4ccncc4)c3c2)S1" }, { "compound_id": 2127545, "pref_name": "NILVADIPINE", "inchikey": "FAIIFDPAEUKBEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N3O6/c1-10(2)28-19(24)15-11(3)21-14(9-20)17(18(23)27-4)16(15)12-6-5-7-13(8-12)22(25)26/h5-8,10,16,21H,1-4H3", "smiles": "COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1" }, { "compound_id": 2323845, "pref_name": "AFURESERTIB", "inchikey": "AFJRDFWMXUECEW-LBPRGKRZSA-N", "inchi": "InChI=1S/C18H17Cl2FN4OS/c1-25-16(14(19)9-23-25)13-7-15(27-17(13)20)18(26)24-12(8-22)6-10-3-2-4-11(21)5-10/h2-5,7,9,12H,6,8,22H2,1H3,(H,24,26)/t12-/m0/s1", "smiles": "Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl" }, { "compound_id": 2124481, "pref_name": "LEVORPHANOL TARTRATE", "inchikey": "RWTWIZDKEIWLKQ-DYWKTHLTSA-N", "inchi": "InChI=1S/C17H23NO.C4H6O6/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17;5-1(3(7)8)2(6)4(9)10/h5-6,11,14,16,19H,2-4,7-10H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t14-,16+,17+;/m0./s1", "smiles": "CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13.O=C(O)C(O)C(O)C(=O)O" }, { "compound_id": 2123335, "pref_name": "CARIPRAZINE HYDROCHLORIDE", "inchikey": "GPPJWWMREQHLQT-BHQIMSFRSA-N", "inchi": "InChI=1S/C21H32Cl2N4O.ClH/c1-25(2)21(28)24-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23;/h3-5,16-17H,6-15H2,1-2H3,(H,24,28);1H/t16-,17-;", "smiles": "CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1.Cl" }, { "compound_id": 2321247, "pref_name": "MIVAVOTINIB", "inchikey": "MJHOMTRKVMKCNE-NWDGAFQWSA-N", "inchi": "InChI=1S/C17H21FN6O/c1-24-8-9(6-21-24)15-13-10(7-20-17(13)25)14(18)16(23-15)22-12-5-3-2-4-11(12)19/h6,8,11-12H,2-5,7,19H2,1H3,(H,20,25)(H,22,23)/t11-,12+/m0/s1", "smiles": "Cn1cc(-c2nc(N[C@@H]3CCCC[C@@H]3N)c(F)c3c2C(=O)NC3)cn1" }, { "compound_id": 2124265, "pref_name": "INDECAINIDE HYDROCHLORIDE", "inchikey": "NXNSCUZKMVYAJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N2O.ClH/c1-14(2)22-13-7-12-20(19(21)23)17-10-5-3-8-15(17)16-9-4-6-11-18(16)20;/h3-6,8-11,14,22H,7,12-13H2,1-2H3,(H2,21,23);1H", "smiles": "CC(C)NCCCC1(C(N)=O)c2ccccc2-c2ccccc21.Cl" }, { "compound_id": 2320023, "pref_name": "GSK-424887", "inchikey": "DRXBWLBZWAJIEF-IBGZPJMESA-N", "inchi": "InChI=1S/C27H30ClFN2O/c1-19(25-17-22(28)16-20-6-4-5-7-24(20)25)31(3)26(32)18-27(12-14-30(2)15-13-27)21-8-10-23(29)11-9-21/h4-11,16-17,19H,12-15,18H2,1-3H3/t19-/m0/s1", "smiles": "C[C@@H](c1cc(Cl)cc2ccccc12)N(C)C(=O)CC1(c2ccc(F)cc2)CCN(C)CC1" }, { "compound_id": 2130710, "pref_name": "SULFADOXINE", "inchikey": "PJSFRIWCGOHTNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)", "smiles": "COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC" }, { "compound_id": 2128543, "pref_name": "TRIFLUOPERAZINE", "inchikey": "ZEWQUBUPAILYHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3", "smiles": "CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1" }, { "compound_id": 2124469, "pref_name": "LEVOFLOXACIN", "inchikey": "GSDSWSVVBLHKDQ-JTQLQIEISA-N", "inchi": "InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1", "smiles": "C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23" }, { "compound_id": 2128610, "pref_name": "VADADUSTAT", "inchikey": "JGRXMPYUTJLTKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClN2O4/c15-10-3-1-2-8(4-10)9-5-11(18)13(16-6-9)14(21)17-7-12(19)20/h1-6,18H,7H2,(H,17,21)(H,19,20)", "smiles": "O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O" }, { "compound_id": 2130255, "pref_name": "ARTEMETHER", "inchikey": "SXYIRMFQILZOAM-HVNFFKDJSA-N", "inchi": "InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14-,15-,16-/m1/s1", "smiles": "CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3" }, { "compound_id": 2318824, "pref_name": "SJ-733", "inchikey": "VKCPFWKTFZAOTO-LEWJYISDSA-N", "inchi": "InChI=1S/C24H16F4N4O2/c25-19-8-7-16(10-15(19)11-29)31-22(33)20-17-5-1-2-6-18(17)23(34)32(13-24(26,27)28)21(20)14-4-3-9-30-12-14/h1-10,12,20-21H,13H2,(H,31,33)/t20-,21+/m0/s1", "smiles": "N#Cc1cc(NC(=O)[C@H]2c3ccccc3C(=O)N(CC(F)(F)F)[C@@H]2c2cccnc2)ccc1F" }, { "compound_id": 2127701, "pref_name": "PARSACLISIB", "inchikey": "ZQPDJCIXJHUERQ-QWRGUYRKSA-N", "inchi": "InChI=1S/C20H22ClFN6O2/c1-4-30-18-12(6-13(21)17(22)16(18)11-5-14(29)24-7-11)10(3)28-20-15(9(2)27-28)19(23)25-8-26-20/h6,8,10-11H,4-5,7H2,1-3H3,(H,24,29)(H2,23,25,26)/t10-,11-/m0/s1", "smiles": "CCOc1c([C@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(F)c1[C@@H]1CNC(=O)C1" }, { "compound_id": 2320375, "pref_name": "GS 6201", "inchikey": "KOYXXLLNCXWUNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21F3N6O2/c1-3-8-30-19(31)16-18(29(4-2)20(30)32)27-17(26-16)14-10-25-28(12-14)11-13-6-5-7-15(9-13)21(22,23)24/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,26,27)", "smiles": "CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(CC)c1=O" }, { "compound_id": 2319416, "pref_name": "PHA-543613", "inchikey": "IPKZCLGGYKRDES-ZDUSSCGKSA-N", "inchi": "InChI=1S/C15H17N3O2/c19-15(12-7-11-3-6-20-14(11)8-16-12)17-13-9-18-4-1-10(13)2-5-18/h3,6-8,10,13H,1-2,4-5,9H2,(H,17,19)/t13-/m0/s1", "smiles": "O=C(N[C@H]1CN2CCC1CC2)c1cc2ccoc2cn1" }, { "compound_id": 2126485, "pref_name": "DIPHENHYDRAMINE CITRATE", "inchikey": "SPCKHVPPRJWQRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO.C6H8O7/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-12,17H,13-14H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)", "smiles": "CN(C)CCOC(c1ccccc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O" }, { "compound_id": 2122927, "pref_name": "ALOGLIPTIN BENZOATE", "inchikey": "KEJICOXJTRHYAK-XFULWGLBSA-N", "inchi": "InChI=1S/C18H21N5O2.C7H6O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19;8-7(9)6-4-2-1-3-5-6/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3;1-5H,(H,8,9)/t15-;/m1./s1", "smiles": "Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O.O=C(O)c1ccccc1" }, { "compound_id": 2125039, "pref_name": "PRAMLINTIDE ACETATE", "inchikey": "DTPWZYSUQQHRKD-VIUAGAKSSA-N", "inchi": "InChI=1S/C171H267N51O53S2.C2H4O2/c1-21-81(12)130(163(268)207-110(56-78(6)7)169(274)222-53-33-42-118(222)170(275)221-52-32-41-117(221)160(265)219-135(89(20)230)167(272)206-109(66-125(180)238)151(256)212-128(79(8)9)161(266)186-68-126(239)192-111(70-223)154(259)203-107(64-123(178)236)152(257)218-134(88(19)229)166(271)195-98(136(181)241)57-92-43-45-94(231)46-44-92)214-159(264)116-40-31-51-220(116)127(240)69-187-141(246)101(58-90-34-24-22-25-35-90)199-148(253)105(62-121(176)234)201-149(254)106(63-122(177)235)202-155(260)112(71-224)209-156(261)113(72-225)208-146(251)103(60-93-67-184-75-188-93)205-162(267)129(80(10)11)213-150(255)100(55-77(4)5)198-145(250)102(59-91-36-26-23-27-37-91)200-147(252)104(61-120(175)233)196-137(242)82(13)189-144(249)99(54-76(2)3)197-142(247)96(39-30-50-185-171(182)183)193-143(248)97(47-48-119(174)232)194-165(270)132(86(17)227)215-138(243)83(14)190-157(262)114-73-276-277-74-115(210-140(245)95(173)38-28-29-49-172)158(263)204-108(65-124(179)237)153(258)217-131(85(16)226)164(269)191-84(15)139(244)216-133(87(18)228)168(273)211-114;1-2(3)4/h22-27,34-37,43-46,67,75-89,95-118,128-135,223-231H,21,28-33,38-42,47-66,68-74,172-173H2,1-20H3,(H2,174,232)(H2,175,233)(H2,176,234)(H2,177,235)(H2,178,236)(H2,179,237)(H2,180,238)(H2,181,241)(H,184,188)(H,186,266)(H,187,246)(H,189,249)(H,190,262)(H,191,269)(H,192,239)(H,193,248)(H,194,270)(H,195,271)(H,196,242)(H,197,247)(H,198,250)(H,199,253)(H,200,252)(H,201,254)(H,202,260)(H,203,259)(H,204,263)(H,205,267)(H,206,272)(H,207,268)(H,208,251)(H,209,261)(H,210,245)(H,211,273)(H,212,256)(H,213,255)(H,214,264)(H,215,243)(H,216,244)(H,217,258)(H,218,257)(H,219,265)(H4,182,183,185);1H3,(H,3,4)/t81-,82-,83-,84-,85+,86+,87+,88+,89+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,128-,129-,130-,131-,132-,133-,134-,135-;/m0./s1", "smiles": "CC(=O)O.CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O" }, { "compound_id": 2138294, "pref_name": "ISONICOTINIC ACID", "inchikey": "TWBYWOBDOCUKOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)", "smiles": "O=C(O)c1ccncc1" }, { "compound_id": 2318807, "pref_name": "OXITROPIUM BROMIDE", "inchikey": "LCELQERNWLBPSY-YAYGZGPXSA-M", "inchi": "InChI=1S/C19H26NO4.BrH/c1-3-20(2)15-9-13(10-16(20)18-17(15)24-18)23-19(22)14(11-21)12-7-5-4-6-8-12;/h4-8,13-18,21H,3,9-11H2,1-2H3;1H/q+1;/p-1/t13?,14-,15-,16+,17-,18+,20?;/m1./s1", "smiles": "CC[N+]1(C)[C@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21.[Br-]" }, { "compound_id": 2137660, "pref_name": "3-(4-((6-METHOXY-1-METHYL-1H-BENZO[D]IMIDAZOL-2-YL)METHOXY)PHENYL)-2-(METHYLSULFINYL)PROPANAMIDE", "inchikey": "PYGDDEAOIGHCQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N3O4S/c1-23-17-11-15(26-2)8-9-16(17)22-19(23)12-27-14-6-4-13(5-7-14)10-18(20(21)24)28(3)25/h4-9,11,18H,10,12H2,1-3H3,(H2,21,24)", "smiles": "COc1ccc2nc(COc3ccc(CC(C(N)=O)[S+](C)[O-])cc3)n(C)c2c1" }, { "compound_id": 2320640, "pref_name": "ACRIFLAVINE", "inchikey": "BCBIBQWDFMQRSJ-UHFFFAOYSA-O", "inchi": "InChI=1S/C14H13N3.C13H11N3/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17;14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h2-8H,1H3,(H3,15,16);1-7H,14-15H2/p+1", "smiles": "C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.Nc1ccc2cc3ccc(N)cc3nc2c1" }, { "compound_id": 2126779, "pref_name": "FOSPROPOFOL", "inchikey": "QVNNONOFASOXQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21O5P/c1-9(2)11-6-5-7-12(10(3)4)13(11)17-8-18-19(14,15)16/h5-7,9-10H,8H2,1-4H3,(H2,14,15,16)", "smiles": "CC(C)c1cccc(C(C)C)c1OCOP(=O)(O)O" }, { "compound_id": 2125733, "pref_name": "ALFENTANIL", "inchikey": "IDBPHNDTYPBSNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3", "smiles": "CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1" }, { "compound_id": 2124278, "pref_name": "INGENOL MEBUTATE", "inchikey": "VDJHFHXMUKFKET-WDUFCVPESA-N", "inchi": "InChI=1S/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14,16-19,21,26-27,30H,8,11H2,1-6H3/b12-7-/t14-,16+,17-,18+,19-,21+,24+,25+/m1/s1", "smiles": "C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C" }, { "compound_id": 2127820, "pref_name": "PHENTERMINE", "inchikey": "DHHVAGZRUROJKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3", "smiles": "CC(C)(N)Cc1ccccc1" }, { "compound_id": 2126638, "pref_name": "ESMIRTAZAPINE", "inchikey": "RONZAEMNMFQXRA-MRXNPFEDSA-N", "inchi": "InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3/t16-/m1/s1", "smiles": "CN1CCN2c3ncccc3Cc3ccccc3[C@H]2C1" }, { "compound_id": 2127340, "pref_name": "METHIONINE", "inchikey": "FFEARJCKVFRZRR-BYPYZUCNSA-N", "inchi": "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1", "smiles": "CSCC[C@H](N)C(=O)O" }, { "compound_id": 2125639, "pref_name": "2'-FUCOSYLLACTOSE", "inchikey": "HWHQUWQCBPAQQH-BWRPKUOHSA-N", "inchi": "InChI=1S/C18H32O15/c1-5-9(24)12(27)14(29)17(30-5)33-16-13(28)11(26)8(4-21)31-18(16)32-15(7(23)3-20)10(25)6(22)2-19/h2,5-18,20-29H,3-4H2,1H3/t5-,6-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16+,17-,18-/m0/s1", "smiles": "C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" }, { "compound_id": 2133825, "pref_name": "GESTODENE", "inchikey": "SIGSPDASOTUPFS-XUDSTZEESA-N", "inchi": "InChI=1S/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1", "smiles": "C#C[C@]1(O)C=C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC" }, { "compound_id": 2137967, "pref_name": "METHYL(S)-1-((2S,3S)-4-(2-((S)-2-AMINO-3,3-DIMETHYLBUTANOYL)-1-(4-(PYRIDIN-2-YL)BENZYL)HYDRAZINYL)-3-HYDROXY-1-PHENYLBUTAN-2-YLAMINO)-3,3-DIMETHYL-1-OXOBUTAN-2-YLCARBAMATE", "inchikey": "JTDOEPWAZDTPRH-SYQUUIDJSA-N", "inchi": "InChI=1S/C36H50N6O5/c1-35(2,3)30(37)32(44)41-42(22-25-16-18-26(19-17-25)27-15-11-12-20-38-27)23-29(43)28(21-24-13-9-8-10-14-24)39-33(45)31(36(4,5)6)40-34(46)47-7/h8-20,28-31,43H,21-23,37H2,1-7H3,(H,39,45)(H,40,46)(H,41,44)/t28-,29-,30+,31+/m0/s1", "smiles": "COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](N)C(C)(C)C)C(C)(C)C" }, { "compound_id": 2321071, "pref_name": "ATAGABALIN", "inchikey": "IUVMAUQEZFTTFB-YUMQZZPRSA-N", "inchi": "InChI=1S/C10H19NO2/c1-7-3-10(6-11,4-8(7)2)5-9(12)13/h7-8H,3-6,11H2,1-2H3,(H,12,13)/t7-,8-/m0/s1", "smiles": "C[C@H]1CC(CN)(CC(=O)O)C[C@@H]1C" }, { "compound_id": 2127367, "pref_name": "MILCICLIB MALEATE", "inchikey": "DGVCEXQFNYYRQI-BTJKTKAUSA-N", "inchi": "InChI=1S/C25H32N8O.C4H4O4/c1-25(2)14-16-15-27-24(29-20(16)22-19(25)21(23(34)26-3)30-32(22)5)28-17-6-8-18(9-7-17)33-12-10-31(4)11-13-33;5-3(6)1-2-4(7)8/h6-9,15H,10-14H2,1-5H3,(H,26,34)(H,27,28,29);1-2H,(H,5,6)(H,7,8)/b;2-1-", "smiles": "CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2.O=C(O)/C=C\\C(=O)O" }, { "compound_id": 2123358, "pref_name": "CEFOTETAN DISODIUM", "inchikey": "ZQQALMSFFARWPK-GLHLDKNHSA-L", "inchi": "InChI=1S/C17H17N7O8S4.2Na/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28;;/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30);;/q;2*+1/p-2/b12-6-;;/t13?,15-,17+;;/m1../s1", "smiles": "CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)[O-])S2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21.[Na+].[Na+]" }, { "compound_id": 2324699, "pref_name": "DANAVOREXTON", "inchikey": "UXZAJSZFFARTEI-YRPNKDGESA-N", "inchi": "InChI=1S/C21H32N2O5S/c1-27-21(24)23-14-6-9-19(22-29(2,25)26)20(23)15-28-18-12-10-17(11-13-18)16-7-4-3-5-8-16/h3-5,7-8,17-20,22H,6,9-15H2,1-2H3/t17-,18+,19-,20-/m0/s1", "smiles": "COC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1CO[C@H]1CC[C@@H](c2ccccc2)CC1" }, { "compound_id": 2137964, "pref_name": "6-METHYL-2-NAPHTHYLACETIC ACID", "inchikey": "PHJFLPMVEFKEPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O3/c1-16-12-5-4-10-6-9(7-13(14)15)2-3-11(10)8-12/h2-6,8H,7H2,1H3,(H,14,15)", "smiles": "COc1ccc2cc(CC(=O)O)ccc2c1" }, { "compound_id": 2126771, "pref_name": "FOSBRETABULIN", "inchikey": "WDOGQTQEKVLZIJ-WAYWQWQTSA-N", "inchi": "InChI=1S/C18H21O8P/c1-22-14-8-7-12(9-15(14)26-27(19,20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3/h5-11H,1-4H3,(H2,19,20,21)/b6-5-", "smiles": "COc1ccc(/C=C\\c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)(O)O" }, { "compound_id": 2126156, "pref_name": "CASPOFUNGIN", "inchikey": "JYIKNQVWKBUSNH-OGZDCFRISA-N", "inchi": "InChI=1S/C52H88N10O15/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75)/t28?,29?,30-,33-,34+,35+,36-,37+,38-,40+,41+,42+,43+,44+,45+,46+/m1/s1", "smiles": "CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O" }, { "compound_id": 2134249, "pref_name": "J147", "inchikey": "HYMZAYGFKNNHDN-SSDVNMTOSA-N", "inchi": "InChI=1S/C18H17F3N2O2/c1-12-7-8-16(13(2)9-12)23(17(24)18(19,20)21)22-11-14-5-4-6-15(10-14)25-3/h4-11H,1-3H3/b22-11+", "smiles": "COc1cccc(/C=N/N(C(=O)C(F)(F)F)c2ccc(C)cc2C)c1" }, { "compound_id": 2137920, "pref_name": "3ALPHA,5BETA,6BETA-TRIHYDROXYPRAVASTATIN", "inchikey": "VVBBIFAPOZVEDR-RCGTXINMSA-N", "inchi": "InChI=1S/C23H38O9/c1-4-11(2)23(31)32-19-10-18(27)22(30)16-9-17(26)12(3)15(21(16)19)6-5-13(24)7-14(25)8-20(28)29/h9,11-15,17-19,21-22,24-27,30H,4-8,10H2,1-3H3,(H,28,29)/t11-,12+,13+,14+,15-,17+,18-,19-,21+,22+/m0/s1", "smiles": "CC[C@H](C)C(=O)O[C@H]1C[C@H](O)[C@H](O)C2=C[C@@H](O)[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21" }, { "compound_id": 2125529, "pref_name": "TRIHEXYPHENIDYL HYDROCHLORIDE", "inchikey": "QDWJJTJNXAKQKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H31NO.ClH/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21;/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2;1H", "smiles": "Cl.OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1" }, { "compound_id": 2137641, "pref_name": "P-TYRAMINE", "inchikey": "DZGWFCGJZKJUFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2", "smiles": "NCCc1ccc(O)cc1" }, { "compound_id": 2126007, "pref_name": "BL-1021", "inchikey": "DOIAVGICIXNFIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N2O/c1-25(23(26)13-6-16-24)17-7-12-22-20-10-4-2-8-18(20)14-15-19-9-3-5-11-21(19)22/h2-5,8-12H,6-7,13-17,24H2,1H3", "smiles": "CN(CCC=C1c2ccccc2CCc2ccccc21)C(=O)CCCN" }, { "compound_id": 2127045, "pref_name": "IPAMORELIN", "inchikey": "NEHWBYHLYZGBNO-BVEPWEIPSA-N", "inchi": "InChI=1S/C38H49N9O5/c1-38(2,41)37(52)47-32(21-28-22-42-23-43-28)36(51)46-31(20-25-15-16-26-12-6-7-13-27(26)18-25)35(50)45-30(19-24-10-4-3-5-11-24)34(49)44-29(33(40)48)14-8-9-17-39/h3-7,10-13,15-16,18,22-23,29-32H,8-9,14,17,19-21,39,41H2,1-2H3,(H2,40,48)(H,42,43)(H,44,49)(H,45,50)(H,46,51)(H,47,52)/t29-,30+,31+,32-/m0/s1", "smiles": "CC(C)(N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O" }, { "compound_id": 2128471, "pref_name": "TIOTROPIUM", "inchikey": "LERNTVKEWCAPOY-USXSHJJOSA-N", "inchi": "InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13-,16-,17+/m1/s1", "smiles": "C[N+]1(C)[C@@H]2C[C@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@@H]1[C@H]1O[C@H]12" }, { "compound_id": 2324223, "pref_name": "SCOPOLAMINE", "inchikey": "STECJAGHUSJQJN-FWXGHANASA-N", "inchi": "InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1", "smiles": "CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21" }, { "compound_id": 2127319, "pref_name": "MELPERONE", "inchikey": "DKMFBWQBDIGMHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3", "smiles": "CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1" }, { "compound_id": 2125813, "pref_name": "ANX-042", "inchikey": "IRRLKLXYIZBPPF-YTGPIHSWSA-N", "inchi": "InChI=1S/C189H312N58O53S4/c1-15-103(11)149-177(290)234-127(94-253)167(280)233-126(93-252)166(279)232-125(92-251)165(278)231-124(91-250)156(269)211-85-142(258)215-118(77-99(3)4)153(266)208-87-144(260)217-129(168(281)219-108(41-20-24-60-190)151(264)206-83-140(256)213-109(42-21-25-61-191)158(271)229-122(80-106-82-202-98-212-106)181(294)241-68-32-49-132(241)172(285)230-121(78-100(5)6)180(293)247-74-38-55-138(247)184(297)243-70-34-50-133(243)171(284)226-117(47-30-66-205-189(200)201)179(292)246-73-37-54-137(246)183(296)244-71-35-51-134(244)173(286)235-128(95-254)182(295)242-69-33-52-135(242)175(288)239-150(104(12)16-2)185(298)245-72-36-53-136(245)174(287)237-148(102(9)10)186(299)300)96-303-304-97-130(218-145(261)88-210-155(268)123(90-249)216-143(259)86-207-152(265)114(56-57-139(195)255)225-176(289)147(101(7)8)236-163(276)116(59-76-302-14)223-160(273)112(44-23-27-63-193)224-170(283)131-48-31-67-240(131)178(291)107(194)89-248)169(282)227-119(79-105-39-18-17-19-40-105)154(267)209-84-141(257)214-110(45-28-64-203-187(196)197)157(270)220-111(43-22-26-62-192)159(272)222-115(58-75-301-13)161(274)228-120(81-146(262)263)164(277)221-113(162(275)238-149)46-29-65-204-188(198)199/h17-19,39-40,82,98-104,107-138,147-150,248-254H,15-16,20-38,41-81,83-97,190-194H2,1-14H3,(H2,195,255)(H,202,212)(H,206,264)(H,207,265)(H,208,266)(H,209,267)(H,210,268)(H,211,269)(H,213,256)(H,214,257)(H,215,258)(H,216,259)(H,217,260)(H,218,261)(H,219,281)(H,220,270)(H,221,277)(H,222,272)(H,223,273)(H,224,283)(H,225,289)(H,226,284)(H,227,282)(H,228,274)(H,229,271)(H,230,285)(H,231,278)(H,232,279)(H,233,280)(H,234,290)(H,235,286)(H,236,276)(H,237,287)(H,238,275)(H,239,288)(H,262,263)(H,299,300)(H4,196,197,203)(H4,198,199,204)(H4,200,201,205)/t103-,104-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,147-,148-,149-,150-/m0/s1", "smiles": "CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CO)C(C)C)CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O" }, { "compound_id": 2137851, "pref_name": "6' BETA-HYDROXY LOVASTATIN (ACID FORM)", "inchikey": "ULAAPVRVEVCSJH-QOPMPQMQSA-N", "inchi": "InChI=1S/C24H38O7/c1-5-14(2)23(29)31-20-13-24(4,30)12-16-7-6-15(3)19(22(16)20)9-8-17(25)10-18(26)11-21(27)28/h6-7,12,14-15,17-20,22,25-26,30H,5,8-11,13H2,1-4H3,(H,27,28)/t14-,15-,17+,18+,19-,20-,22-,24+/m0/s1", "smiles": "CC[C@H](C)C(=O)O[C@H]1C[C@](C)(O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21" }, { "compound_id": 2320418, "pref_name": "ETIDOCAINE", "inchikey": "VTUSIVBDOCDNHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28N2O/c1-6-12-19(8-3)15(7-2)17(20)18-16-13(4)10-9-11-14(16)5/h9-11,15H,6-8,12H2,1-5H3,(H,18,20)", "smiles": "CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C" }, { "compound_id": 2128077, "pref_name": "ROGARATINIB", "inchikey": "HNLRRJSKGXOYNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26N6O3S/c1-13-6-14-8-18(33-22(14)17(7-13)32-3)20-15(11-31-2)16(9-28-5-4-25-19(30)10-28)29-21(20)23(24)26-12-27-29/h6-8,12H,4-5,9-11H2,1-3H3,(H,25,30)(H2,24,26,27)", "smiles": "COCc1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1CN1CCNC(=O)C1" }, { "compound_id": 2138112, "pref_name": "5'-HYDROXYCOTININE", "inchikey": "BBNHNZGTKSWIHD-SNVBAGLBSA-N", "inchi": "InChI=1S/C10H12N2O2/c1-12-9(13)4-5-10(12,14)8-3-2-6-11-7-8/h2-3,6-7,14H,4-5H2,1H3/t10-/m1/s1", "smiles": "CN1C(=O)CC[C@@]1(O)c1cccnc1" }, { "compound_id": 2319259, "pref_name": "PHENETURIDE", "inchikey": "AJOQSQHYDOFIOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2O2/c1-2-9(10(14)13-11(12)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H3,12,13,14,15)", "smiles": "CCC(C(=O)NC(N)=O)c1ccccc1" }, { "compound_id": 2126794, "pref_name": "FUMARIC ACID", "inchikey": "VZCYOOQTPOCHFL-OWOJBTEDSA-N", "inchi": "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+", "smiles": "O=C(O)/C=C/C(=O)O" }, { "compound_id": 2322312, "pref_name": "ANTHRALIN", "inchikey": "NUZWLKWWNNJHPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-6,15-16H,7H2", "smiles": "O=C1c2c(O)cccc2Cc2cccc(O)c21" }, { "compound_id": 2126431, "pref_name": "DESIPRAMINE", "inchikey": "HCYAFALTSJYZDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3", "smiles": "CNCCCN1c2ccccc2CCc2ccccc21" }, { "compound_id": 2137627, "pref_name": "R-7-HYDROXYWARFARIN", "inchikey": "SKFYEJMLNMTTJA-OAHLLOKOSA-N", "inchi": "InChI=1S/C19H16O5/c1-11(20)9-15(12-5-3-2-4-6-12)17-18(22)14-8-7-13(21)10-16(14)24-19(17)23/h2-8,10,15,21-22H,9H2,1H3/t15-/m1/s1", "smiles": "CC(=O)C[C@H](c1ccccc1)c1c(O)c2ccc(O)cc2oc1=O" }, { "compound_id": 2128223, "pref_name": "SOBETIROME", "inchikey": "QNAZTOHXCZPOSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23)", "smiles": "Cc1cc(OCC(=O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1" }, { "compound_id": 2319658, "pref_name": "ALVERINE", "inchikey": "ZPFXAOWNKLFJDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27N/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20/h3-8,11-14H,2,9-10,15-18H2,1H3", "smiles": "CCN(CCCc1ccccc1)CCCc1ccccc1" }, { "compound_id": 2321855, "pref_name": "RITOBEGRON", "inchikey": "VMMYRRFPMAGXNP-BTYIYWSLSA-N", "inchi": "InChI=1S/C21H27NO5/c1-13-11-19(27-12-20(24)25)14(2)10-17(13)8-9-22-15(3)21(26)16-4-6-18(23)7-5-16/h4-7,10-11,15,21-23,26H,8-9,12H2,1-3H3,(H,24,25)/t15-,21-/m0/s1", "smiles": "Cc1cc(OCC(=O)O)c(C)cc1CCN[C@@H](C)[C@H](O)c1ccc(O)cc1" }, { "compound_id": 2323776, "pref_name": "MGS-0210", "inchikey": "SVZJNGHWEHDHLT-OUSKECTQSA-N", "inchi": "InChI=1S/C22H28Cl2FNO5/c1-2-3-4-5-6-9-30-20(29)21(25)14-11-17(22(26,18(14)21)19(27)28)31-12-13-7-8-15(23)16(24)10-13/h7-8,10,14,17-18H,2-6,9,11-12,26H2,1H3,(H,27,28)/t14-,17-,18+,21-,22+/m1/s1", "smiles": "CCCCCCCOC(=O)[C@@]1(F)[C@@H]2C[C@@H](OCc3ccc(Cl)c(Cl)c3)[C@@](N)(C(=O)O)[C@@H]21" }, { "compound_id": 2127669, "pref_name": "OZONE", "inchikey": "CBENFWSGALASAD-UHFFFAOYSA-N", "inchi": "InChI=1S/O3/c1-3-2", "smiles": "O=[O+][O-]" }, { "compound_id": 2128381, "pref_name": "TAZOBACTAM SODIUM", "inchikey": "RFMIKMMOLPNEDG-QVUDESDKSA-M", "inchi": "InChI=1S/C10H12N4O5S.Na/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19;/h2-3,7-8H,4-5H2,1H3,(H,16,17);/q;+1/p-1/t7-,8+,10+;/m1./s1", "smiles": "C[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]" }, { "compound_id": 2122948, "pref_name": "AMIFOSTINE", "inchikey": "JKOQGQFVAUAYPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10)", "smiles": "NCCCNCCSP(=O)(O)O" }, { "compound_id": 2127735, "pref_name": "PEMIROLAST", "inchikey": "HIANJWSAHKJQTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8N6O/c1-6-3-2-4-16-9(6)11-5-7(10(16)17)8-12-14-15-13-8/h2-5H,1H3,(H,12,13,14,15)", "smiles": "Cc1cccn2c(=O)c(-c3nnn[nH]3)cnc12" }, { "compound_id": 2137695, "pref_name": "PHENYLBUTAZONE-C4-GLUCURONIDE METABOLITE", "inchikey": "SNZHHTBLYLBORW-QAKXDBDYSA-N", "inchi": "InChI=1S/C25H28N2O9/c1-2-3-14-25(36-22-19(30)17(28)18(29)20(35-22)21(31)32)23(33)26(15-10-6-4-7-11-15)27(24(25)34)16-12-8-5-9-13-16/h4-13,17-20,22,28-30H,2-3,14H2,1H3,(H,31,32)/t17-,18-,19+,20-,22?/m0/s1", "smiles": "CCCCC1(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O" }, { "compound_id": 2321964, "pref_name": "SP-420", "inchikey": "YASYAEVZKXPYIZ-MRXNPFEDSA-N", "inchi": "InChI=1S/C16H21NO6S/c1-16(15(19)20)10-24-14(17-16)12-4-3-11(9-13(12)18)23-8-7-22-6-5-21-2/h3-4,9,18H,5-8,10H2,1-2H3,(H,19,20)/t16-/m1/s1", "smiles": "COCCOCCOc1ccc(C2=N[C@@](C)(C(=O)O)CS2)c(O)c1" }, { "compound_id": 2124402, "pref_name": "KANAMYCIN SULFATE", "inchikey": "OOYGSFOGFJDDHP-KMCOLRRFSA-N", "inchi": "InChI=1S/C18H36N4O11.H2O4S/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17;1-5(2,3)4/h4-18,23-29H,1-3,19-22H2;(H2,1,2,3,4)/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-;/m1./s1", "smiles": "NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.O=S(=O)(O)O" }, { "compound_id": 2324268, "pref_name": "TETRACHLORODECAOXIDE", "inchikey": "VOWOEBADKMXUBU-UHFFFAOYSA-J", "inchi": "InChI=1S/4ClHO2.O2.H2O/c4*2-1-3;1-2;/h4*(H,2,3);;1H2/p-4", "smiles": "O.O=O.[O-][Cl+][O-].[O-][Cl+][O-].[O-][Cl+][O-].[O-][Cl+][O-]" }, { "compound_id": 2319601, "pref_name": "AQW051", "inchikey": "NPDLTEZXGWRMLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2O/c1-14-2-4-15(5-3-14)18-7-6-17(12-20-18)22-19-13-21-10-8-16(19)9-11-21/h2-7,12,16,19H,8-11,13H2,1H3", "smiles": "Cc1ccc(-c2ccc(OC3CN4CCC3CC4)cn2)cc1" }, { "compound_id": 2138346, "pref_name": "BENZYLPENICILLIN_M4", "inchikey": "SLRXOKASXANNMU-XLMXVRBTSA-N", "inchi": "InChI=1S/C19H26N2O7S/c1-19(2)15(17(25)26)21-16(29-19)14(18(27)28-10-12(23)9-22)20-13(24)8-11-6-4-3-5-7-11/h3-7,12,14-16,21-23H,8-10H2,1-2H3,(H,20,24)(H,25,26)/t12?,14-,15-,16+/m0/s1", "smiles": "CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)OCC(O)CO)N[C@H]1C(=O)O" }, { "compound_id": 2323733, "pref_name": "PHENSERINE, (+)-", "inchikey": "PBHFNBQPZCRWQP-AZUAARDMSA-N", "inchi": "InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20+/m0/s1", "smiles": "CN1CC[C@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)[C@H]12" }, { "compound_id": 2319397, "pref_name": "GANTACURIUM CHLORIDE", "inchikey": "SDIFKXLSGXCGEN-WJUBNSBASA-L", "inchi": "InChI=1S/C53H69ClN2O14.2ClH/c1-55(19-15-34-26-41(59-3)43(61-5)30-37(34)40(55)23-33-24-45(63-7)51(67-11)46(25-33)64-8)17-13-22-70-53(58)39(54)32-49(57)69-21-14-18-56(2)20-16-35-27-42(60-4)44(62-6)31-38(35)50(56)36-28-47(65-9)52(68-12)48(29-36)66-10;;/h24-32,40,50H,13-23H2,1-12H3;2*1H/q+2;;/p-2/b39-32-;;/t40-,50+,55-,56+;;/m1../s1", "smiles": "COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)[N@@+](C)(CCCOC(=O)/C=C(\\Cl)C(=O)OCCC[N@+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2.[Cl-].[Cl-]" }, { "compound_id": 2125345, "pref_name": "TACRINE HYDROCHLORIDE", "inchikey": "ZUFVXZVXEJHHBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2.ClH/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;/h1,3,5,7H,2,4,6,8H2,(H2,14,15);1H", "smiles": "Cl.Nc1c2c(nc3ccccc13)CCCC2" }, { "compound_id": 2324144, "pref_name": "SILMITASERTIB", "inchikey": "MUOKSQABCJCOPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25)", "smiles": "O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12" }, { "compound_id": 2321601, "pref_name": "SODIUM 2,2-DIMETHYLBUTYRATE", "inchikey": "OOPXYEYPPHJHSE-UHFFFAOYSA-M", "inchi": "InChI=1S/C6H12O2.Na/c1-4-6(2,3)5(7)8;/h4H2,1-3H3,(H,7,8);/q;+1/p-1", "smiles": "CCC(C)(C)C(=O)[O-].[Na+]" }, { "compound_id": 2124843, "pref_name": "ORPHENADRINE HYDROCHLORIDE", "inchikey": "UQZKYYIKWZOKKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23NO.ClH/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16;/h4-12,18H,13-14H2,1-3H3;1H", "smiles": "Cc1ccccc1C(OCCN(C)C)c1ccccc1.Cl" }, { "compound_id": 2322193, "pref_name": "XL-019", "inchikey": "ISOCDPQFIXDIMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H28N6O2/c32-24(23-2-1-12-26-23)28-19-5-3-18(4-6-19)22-11-13-27-25(30-22)29-20-7-9-21(10-8-20)31-14-16-33-17-15-31/h3-11,13,23,26H,1-2,12,14-17H2,(H,28,32)(H,27,29,30)", "smiles": "O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)C1CCCN1" }, { "compound_id": 2128134, "pref_name": "SAREDUTANT", "inchikey": "PGKXDIMONUAMFR-AREMUKBSSA-N", "inchi": "InChI=1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)/t26-/m1/s1", "smiles": "CC(=O)NC1(c2ccccc2)CCN(CC[C@H](CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1" }, { "compound_id": 2128564, "pref_name": "TROXACITABINE", "inchikey": "RXRGZNYSEHTMHC-BQBZGAKWSA-N", "inchi": "InChI=1S/C8H11N3O4/c9-5-1-2-11(8(13)10-5)6-4-14-7(3-12)15-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7-/m0/s1", "smiles": "Nc1ccn([C@@H]2CO[C@H](CO)O2)c(=O)n1" }, { "compound_id": 2127625, "pref_name": "ONVANSERTIB", "inchikey": "QHLVBNKYJGBCQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27F3N8O3/c1-33-6-8-34(9-7-33)15-3-5-18(38-24(25,26)27)17(12-15)30-23-29-13-14-2-4-16-20(22(28)37)32-35(10-11-36)21(16)19(14)31-23/h3,5,12-13,36H,2,4,6-11H2,1H3,(H2,28,37)(H,29,30,31)", "smiles": "CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCO)CC4)c2)CC1" }, { "compound_id": 2123639, "pref_name": "DEXAMETHASONE ACETATE", "inchikey": "FPVRUILUEYSIMD-RPRRAYFGSA-N", "inchi": "InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(28)7-8-21(15,3)23(17,25)19(29)11-22(18,4)24(13,20(30)12-26)31-14(2)27/h7-8,10,13,17-19,26,29H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,19+,21+,22+,23+,24+/m1/s1", "smiles": "CC(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C" }, { "compound_id": 2124579, "pref_name": "MENADIOL SODIUM DIPHOSPHATE", "inchikey": "QIWDGSYHBCMXSI-UHFFFAOYSA-J", "inchi": "InChI=1S/C11H12O8P2.4Na.6H2O/c1-7-6-10(18-20(12,13)14)8-4-2-3-5-9(8)11(7)19-21(15,16)17;;;;;;;;;;/h2-6H,1H3,(H2,12,13,14)(H2,15,16,17);;;;;6*1H2/q;4*+1;;;;;;/p-4", "smiles": "Cc1cc(OP(=O)([O-])[O-])c2ccccc2c1OP(=O)([O-])[O-].O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+]" }, { "compound_id": 2137863, "pref_name": "N-(4,4-DIPHENYL-4-HYDROXYBUTYL)-DELTA-AMINOVALERIC ACID", "inchikey": "ZSOPPZBTJXSFHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27NO3/c23-20(24)14-7-8-16-22-17-9-15-21(25,18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-6,10-13,22,25H,7-9,14-17H2,(H,23,24)", "smiles": "O=C(O)CCCCNCCCC(O)(c1ccccc1)c1ccccc1" }, { "compound_id": 2320451, "pref_name": "CEFSULODIN", "inchikey": "SYLKGLMBLAAGSC-IKZMBGHXSA-O", "inchi": "InChI=1S/C22H20N4O8S2/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34)/p+1/t15-,17?,21-/m1/s1", "smiles": "NC(=O)c1cc[n+](CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(c4ccccc4)S(=O)(=O)O)[C@H]3SC2)cc1" }, { "compound_id": 2124385, "pref_name": "ISOSORBIDE DINITRATE", "inchikey": "MOYKHGMNXAOIAT-JGWLITMVSA-N", "inchi": "InChI=1S/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2/t3-,4+,5-,6-/m1/s1", "smiles": "O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]" }, { "compound_id": 2127578, "pref_name": "OBI-3424", "inchikey": "NWGZZGNICQFUHV-OAHLLOKOSA-N", "inchi": "InChI=1S/C21H25N4O6P/c1-15(31-32(29,23-9-10-23)24-11-12-24)16-7-8-19(25(27)28)20(14-16)30-18-6-4-5-17(13-18)21(26)22(2)3/h4-8,13-15H,9-12H2,1-3H3/t15-/m1/s1", "smiles": "C[C@@H](OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(Oc2cccc(C(=O)N(C)C)c2)c1" }, { "compound_id": 2128442, "pref_name": "TEZACAFTOR", "inchikey": "MJUVRTYWUMPBTR-MRXNPFEDSA-N", "inchi": "InChI=1S/C26H27F3N2O6/c1-24(2,13-33)22-8-14-7-18(17(27)10-19(14)31(22)11-16(34)12-32)30-23(35)25(5-6-25)15-3-4-20-21(9-15)37-26(28,29)36-20/h3-4,7-10,16,32-34H,5-6,11-13H2,1-2H3,(H,30,35)/t16-/m1/s1", "smiles": "CC(C)(CO)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO" }, { "compound_id": 2319089, "pref_name": "PYRIDOXAL PHOSPHATE", "inchikey": "CEEQUQSGVRRXQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10NO6P.H2O/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14;/h2-3,11H,4H2,1H3,(H2,12,13,14);1H2", "smiles": "Cc1ncc(COP(=O)(O)O)c(C=O)c1O.O" }, { "compound_id": 2125636, "pref_name": "18-METHOXYCORONARIDINE", "inchikey": "DTJQBBHYRQYDEG-JNBMDGLNSA-N", "inchi": "InChI=1S/C22H28N2O3/c1-26-10-8-15-11-14-12-22(21(25)27-2)19-17(7-9-24(13-14)20(15)22)16-5-3-4-6-18(16)23-19/h3-6,14-15,20,23H,7-13H2,1-2H3/t14?,15-,20-,22+/m0/s1", "smiles": "COCC[C@H]1CC2CN3CCc4c([nH]c5ccccc45)[C@](C(=O)OC)(C2)[C@H]13" }, { "compound_id": 2323625, "pref_name": "EVODENOSON", "inchikey": "SQJXTUJMBYVDBB-RQXXJAGISA-N", "inchi": "InChI=1S/C23H29N7O6/c1-35-23(34)29-9-7-12(8-10-29)3-2-4-14-27-19(24)15-20(28-14)30(11-25-15)22-17(32)16(31)18(36-22)21(33)26-13-5-6-13/h11-13,16-18,22,31-32H,3,5-10H2,1H3,(H,26,33)(H2,24,27,28)/t16-,17+,18-,22+/m0/s1", "smiles": "COC(=O)N1CCC(CC#Cc2nc(N)c3ncn([C@@H]4O[C@H](C(=O)NC5CC5)[C@@H](O)[C@H]4O)c3n2)CC1" }, { "compound_id": 2133044, "pref_name": "AZD2066", "inchikey": "SXWHYTICXCLKDG-GFCCVEGCSA-N", "inchi": "InChI=1S/C19H16ClN5O2/c1-12(16-11-17(27-24-16)14-4-3-5-15(20)10-14)26-19-23-22-18(25(19)2)13-6-8-21-9-7-13/h3-12H,1-2H3/t12-/m1/s1", "smiles": "C[C@@H](Oc1nnc(-c2ccncc2)n1C)c1cc(-c2cccc(Cl)c2)on1" }, { "compound_id": 2137992, "pref_name": "3''-HYDROXY LOVASTATIN (LACTONE FORM)", "inchikey": "PEIPDDGCLUETGA-FNXUIADHSA-N", "inchi": "InChI=1S/C24H36O6/c1-13-9-17-6-5-14(2)20(8-7-19-11-18(26)12-22(27)29-19)23(17)21(10-13)30-24(28)15(3)16(4)25/h5-6,9,13-16,18-21,23,25-26H,7-8,10-12H2,1-4H3/t13-,14-,15-,16?,18+,19+,20-,21-,23-/m0/s1", "smiles": "CC(O)[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21" }, { "compound_id": 2320103, "pref_name": "TIRBANIBULIN", "inchikey": "HUNGUWOZPQBXGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29N3O3/c30-26(28-19-21-4-2-1-3-5-21)18-24-9-6-23(20-27-24)22-7-10-25(11-8-22)32-17-14-29-12-15-31-16-13-29/h1-11,20H,12-19H2,(H,28,30)", "smiles": "O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1" }, { "compound_id": 2319596, "pref_name": "PROPIONIC ACID", "inchikey": "XBDQKXXYIPTUBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)", "smiles": "CCC(=O)O" }, { "compound_id": 2125947, "pref_name": "BENSERAZIDE", "inchikey": "BNQDCRGUHNALGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18)", "smiles": "NC(CO)C(=O)NNCc1ccc(O)c(O)c1O" }, { "compound_id": 2320244, "pref_name": "LABRADIMIL", "inchikey": "IDXCXSCCZNCXCL-XMADEQCMSA-N", "inchi": "InChI=1S/C49H75N15O12S/c1-76-31-14-12-28(13-15-31)21-29(24-57-34(47(74)75)9-3-17-56-49(53)54)59-43(70)37-10-4-18-62(37)45(72)36(27-65)61-41(68)35(23-32-7-6-20-77-32)60-40(67)25-58-42(69)39-22-30(66)26-64(39)46(73)38-11-5-19-63(38)44(71)33(50)8-2-16-55-48(51)52/h6-7,12-15,20,29-30,33-39,57,65-66H,2-5,8-11,16-19,21-27,50H2,1H3,(H,58,69)(H,59,70)(H,60,67)(H,61,68)(H,74,75)(H4,51,52,55)(H4,53,54,56)/t29-,30+,33-,34-,35-,36-,37-,38-,39-/m0/s1", "smiles": "COc1ccc(C[C@@H](CN[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2cccs2)NC(=O)CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCCN=C(N)N)cc1" }, { "compound_id": 2125474, "pref_name": "TIROFIBAN HYDROCHLORIDE", "inchikey": "HWAAPJPFZPHHBC-FGJQBABTSA-N", "inchi": "InChI=1S/C22H36N2O5S.ClH.H2O/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18;;/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26);1H;1H2/t21-;;/m0../s1", "smiles": "CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O.Cl.O" }, { "compound_id": 2137767, "pref_name": "10-HYDROXYNORTRIPTYLINE-O-GLUCURONIDE", "inchikey": "GJSVHHHXSHULEA-AGSOVYPUSA-N", "inchi": "InChI=1S/C25H29NO7/c1-26-12-6-11-16-15-8-3-2-7-14(15)13-19(18-10-5-4-9-17(16)18)32-25-22(29)20(27)21(28)23(33-25)24(30)31/h2-5,7-11,19-23,25-29H,6,12-13H2,1H3,(H,30,31)/b16-11-/t19-,20+,21+,22-,23+,25?/m1/s1", "smiles": "CNCC/C=C1/c2ccccc2C[C@@H](OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21" }, { "compound_id": 2127068, "pref_name": "ISOXSUPRINE HYDROCHLORIDE", "inchikey": "QVPSGVSNYPRFAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23NO3.ClH/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15;/h3-11,13-14,18-21H,12H2,1-2H3;1H", "smiles": "CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1.Cl" }, { "compound_id": 2137741, "pref_name": "3-O-METHYL-ALPHA-METHYLDOPA", "inchikey": "BQHWFYPBSKGBMV-NSHDSACASA-N", "inchi": "InChI=1S/C11H15NO4/c1-11(12,10(14)15)6-7-3-4-8(13)9(5-7)16-2/h3-5,13H,6,12H2,1-2H3,(H,14,15)/t11-/m0/s1", "smiles": "COc1cc(C[C@](C)(N)C(=O)O)ccc1O" }, { "compound_id": 2319461, "pref_name": "CIMLANOD", "inchikey": "LIXKIXWSKOENAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7NO4S/c1-4-2-3-5(10-4)11(8,9)6-7/h2-3,6-7H,1H3", "smiles": "Cc1ccc(S(=O)(=O)NO)o1" }, { "compound_id": 2127975, "pref_name": "QUINFAMIDE", "inchikey": "SBJGFIXQRZOVTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13Cl2NO4/c17-14(18)15(20)19-7-1-3-10-9-11(5-6-12(10)19)23-16(21)13-4-2-8-22-13/h2,4-6,8-9,14H,1,3,7H2", "smiles": "O=C(Oc1ccc2c(c1)CCCN2C(=O)C(Cl)Cl)c1ccco1" }, { "compound_id": 2321442, "pref_name": "CYCLANDELATE", "inchikey": "WZHCOOQXZCIUNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3", "smiles": "CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1" }, { "compound_id": 2318565, "pref_name": "TAUROLITHOCHOLIC ACID", "inchikey": "QBYUNVOYXHFVKC-GBURMNQMSA-N", "inchi": "InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1", "smiles": "C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C" }, { "compound_id": 2324214, "pref_name": "RETAPAMULIN", "inchikey": "STZYTFJPGGDRJD-NHUWBDDWSA-N", "inchi": "InChI=1S/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3/t18-,19+,20-,21+,22-,24-,26+,27+,28-,29+,30+/m1/s1", "smiles": "C=C[C@]1(C)C[C@@H](OC(=O)CS[C@H]2C[C@@H]3CC[C@H](C2)N3C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O" }, { "compound_id": 2321688, "pref_name": "OSI-7904", "inchikey": "BRVFNEZMTRVUGW-QFIPXVFZSA-N", "inchi": "InChI=1S/C27H24N4O6/c1-14-29-21-7-4-16-3-2-15(10-20(16)24(21)25(34)30-14)12-28-18-5-6-19-17(11-18)13-31(26(19)35)22(27(36)37)8-9-23(32)33/h2-7,10-11,22,28H,8-9,12-13H2,1H3,(H,32,33)(H,36,37)(H,29,30,34)/t22-/m0/s1", "smiles": "Cc1nc2ccc3ccc(CNc4ccc5c(c4)CN([C@@H](CCC(=O)O)C(=O)O)C5=O)cc3c2c(=O)[nH]1" }, { "compound_id": 2127913, "pref_name": "PRITELIVIR", "inchikey": "IVZKZONQVYTCKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N4O3S2/c1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15/h3-10H,11H2,1-2H3,(H2,19,24,25)", "smiles": "Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O" }, { "compound_id": 2127070, "pref_name": "ISTAROXIME", "inchikey": "MPYLDWFDPHRTEG-IFVNMTGRSA-N", "inchi": "InChI=1S/C21H32N2O3/c1-20-7-5-13(23-26-10-9-22)11-17(20)18(24)12-14-15-3-4-19(25)21(15,2)8-6-16(14)20/h14-17H,3-12,22H2,1-2H3/t14-,15-,16-,17+,20+,21-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CC(=O)[C@H]4CC(=NOCCN)CC[C@@]43C)[C@@H]1CCC2=O" }, { "compound_id": 2320271, "pref_name": "LEVOMENTHOL", "inchikey": "NOOLISFMXDJSKH-KXUCPTDWSA-N", "inchi": "InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1", "smiles": "CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O" }, { "compound_id": 2127491, "pref_name": "NAVITOCLAX", "inchikey": "JLYAXFNOILIKPP-KXQOOQHDSA-N", "inchi": "InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1", "smiles": "CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1" }, { "compound_id": 2321517, "pref_name": "ALVELESTAT", "inchikey": "QNQZWEGMKJBHEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22F3N5O4S/c1-15-20(22-9-10-31-32(22)2)12-21(23(34)30-13-17-7-8-19(14-29-17)38(3,36)37)24(35)33(15)18-6-4-5-16(11-18)25(26,27)28/h4-12,14H,13H2,1-3H3,(H,30,34)", "smiles": "Cc1c(-c2ccnn2C)cc(C(=O)NCc2ccc(S(C)(=O)=O)cn2)c(=O)n1-c1cccc(C(F)(F)F)c1" }, { "compound_id": 2321411, "pref_name": "MAFENIDE", "inchikey": "TYMRLRRVMHJFTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)", "smiles": "NCc1ccc(S(N)(=O)=O)cc1" }, { "compound_id": 2127243, "pref_name": "LORMETAZEPAM", "inchikey": "FJIKWRGCXUCUIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12Cl2N2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3", "smiles": "CN1C(=O)C(O)N=C(c2ccccc2Cl)c2cc(Cl)ccc21" }, { "compound_id": 2125482, "pref_name": "TOLAZAMIDE", "inchikey": "OUDSBRTVNLOZBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18)", "smiles": "Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1" }, { "compound_id": 2128007, "pref_name": "REBIMASTAT", "inchikey": "GTXSRFUZSLTDFX-HRCADAONSA-N", "inchi": "InChI=1S/C23H41N5O5S/c1-13(2)12-14(17(29)26-16(19(31)24-8)22(3,4)5)25-18(30)15(34)10-11-28-20(32)23(6,7)27(9)21(28)33/h13-16,34H,10-12H2,1-9H3,(H,24,31)(H,25,30)(H,26,29)/t14-,15-,16+/m0/s1", "smiles": "CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](S)CCN1C(=O)N(C)C(C)(C)C1=O)C(C)(C)C" }, { "compound_id": 2127900, "pref_name": "PREDNIMUSTINE", "inchikey": "HFVNWDWLWUCIHC-GUPDPFMOSA-N", "inchi": "InChI=1S/C35H45Cl2NO6/c1-33-14-12-26(39)20-24(33)8-11-27-28-13-15-35(43,34(28,2)21-29(40)32(27)33)30(41)22-44-31(42)5-3-4-23-6-9-25(10-7-23)38(18-16-36)19-17-37/h6-7,9-10,12,14,20,27-29,32,40,43H,3-5,8,11,13,15-19,21-22H2,1-2H3/t27-,28-,29-,32+,33-,34-,35-/m0/s1", "smiles": "C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCCc1ccc(N(CCCl)CCCl)cc1" }, { "compound_id": 2318781, "pref_name": "DROMETRIZOLE", "inchikey": "MCPKSFINULVDNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8,17H,1H3", "smiles": "Cc1ccc(O)c(-n2nc3ccccc3n2)c1" }, { "compound_id": 2123498, "pref_name": "CLOMIPHENE CITRATE", "inchikey": "PYTMYKVIJXPNBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H28ClNO.C6H8O7/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,3-4,19-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)", "smiles": "CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O" }, { "compound_id": 2124996, "pref_name": "PIROXICAM", "inchikey": "QYSPLQLAKJAUJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)", "smiles": "CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O" }, { "compound_id": 2319240, "pref_name": "INFIGRATINIB", "inchikey": "QADPYRIHXKWUSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H31Cl2N7O3/c1-5-34-10-12-35(13-11-34)18-8-6-17(7-9-18)31-21-15-22(30-16-29-21)33(2)26(36)32-25-23(27)19(37-3)14-20(38-4)24(25)28/h6-9,14-16H,5,10-13H2,1-4H3,(H,32,36)(H,29,30,31)", "smiles": "CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1" }, { "compound_id": 2125067, "pref_name": "PROCHLORPERAZINE EDISYLATE", "inchikey": "SWOUGRBFXFILIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24ClN3S.C2H6O6S2/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24;3-9(4,5)1-2-10(6,7)8/h2-3,5-8,15H,4,9-14H2,1H3;1-2H2,(H,3,4,5)(H,6,7,8)", "smiles": "CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.O=S(=O)(O)CCS(=O)(=O)O" }, { "compound_id": 2318808, "pref_name": "RIPRETINIB", "inchikey": "CEFJVGZHQAGLHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21BrFN5O2/c1-3-31-21-12-22(27-2)28-13-14(21)9-17(23(31)32)16-10-20(19(26)11-18(16)25)30-24(33)29-15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,27,28)(H2,29,30,33)", "smiles": "CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Br)cc2cnc(NC)cc21" }, { "compound_id": 2324456, "pref_name": "GIREDESTRANT", "inchikey": "GQCXHIKRWBIQMD-AKJBCIBTSA-N", "inchi": "InChI=1S/C27H31F5N4O/c1-16-9-20-19-5-2-3-6-23(19)34-25(20)26(36(16)14-27(31,32)15-37)24-21(29)10-17(11-22(24)30)33-18-12-35(13-18)8-4-7-28/h2-3,5-6,10-11,16,18,26,33-34,37H,4,7-9,12-15H2,1H3/t16-,26-/m1/s1", "smiles": "C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO" }, { "compound_id": 2318695, "pref_name": "LIDOFLAZINE", "inchikey": "ZBIAKUMOEKILTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H35F2N3O/c1-22-5-3-6-23(2)30(22)33-29(36)21-35-19-17-34(18-20-35)16-4-7-28(24-8-12-26(31)13-9-24)25-10-14-27(32)15-11-25/h3,5-6,8-15,28H,4,7,16-21H2,1-2H3,(H,33,36)", "smiles": "Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1" }, { "compound_id": 2318799, "pref_name": "MANITIMUS", "inchikey": "OQUXVPJVBSENGK-QXMHVHEDSA-N", "inchi": "InChI=1S/C14H10F3N3O2/c15-14(16,17)9-3-5-10(6-4-9)20-13(22)11(8-19)12(21)2-1-7-18/h3-6,21H,1-2H2,(H,20,22)/b12-11-", "smiles": "N#CCC/C(O)=C(\\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1" }, { "compound_id": 2126045, "pref_name": "BMS-986141", "inchikey": "KEEBLYWBELVGPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H23N5O5S2/c1-31(2)25(33)16-7-5-15(6-8-16)24-28-17(14-38-24)13-36-21-9-18(34-3)10-22-19(21)11-23(37-22)20-12-32-26(29-20)39-27(30-32)35-4/h5-12,14H,13H2,1-4H3", "smiles": "COc1cc(OCc2csc(-c3ccc(C(=O)N(C)C)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1" }, { "compound_id": 2321136, "pref_name": "7-ETHYL-10-HYDROXYCAMPTOTHECIN", "inchikey": "FJHBVJOVLFPMQE-QFIPXVFZSA-N", "inchi": "InChI=1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1", "smiles": "CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC" }, { "compound_id": 2320863, "pref_name": "OGLUFANIDE", "inchikey": "LLEUXCDZPQOJMY-AAEUAGOBSA-N", "inchi": "InChI=1S/C16H19N3O5/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24)/t11-,13-/m0/s1", "smiles": "N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O" }, { "compound_id": 2318961, "pref_name": "XENON XE 127", "inchikey": "FHNFHKCVQCLJFQ-AHCXROLUSA-N", "inchi": "InChI=1S/Xe/i1-4", "smiles": "[127Xe]" }, { "compound_id": 2127670, "pref_name": "PAC-1", "inchikey": "YQNRVGJCPCNMKT-LFVJCYFKSA-N", "inchi": "InChI=1S/C23H28N4O2/c1-2-7-20-10-6-11-21(23(20)29)16-24-25-22(28)18-27-14-12-26(13-15-27)17-19-8-4-3-5-9-19/h2-6,8-11,16,29H,1,7,12-15,17-18H2,(H,25,28)/b24-16+", "smiles": "C=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)c1O" }, { "compound_id": 2318616, "pref_name": "MAGNESIUM OROTATE", "inchikey": "QWLHYYKDLOVBNV-UHFFFAOYSA-L", "inchi": "InChI=1S/2C5H4N2O4.Mg/c2*8-3-1-2(4(9)10)6-5(11)7-3;/h2*1H,(H,9,10)(H2,6,7,8,11);/q;;+2/p-2", "smiles": "O=C([O-])c1cc(=O)[nH]c(=O)[nH]1.O=C([O-])c1cc(=O)[nH]c(=O)[nH]1.[Mg+2]" }, { "compound_id": 2320012, "pref_name": "MEPTAZINOL", "inchikey": "JLICHNCFTLFZJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23NO/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h6-8,11,17H,3-5,9-10,12H2,1-2H3", "smiles": "CCC1(c2cccc(O)c2)CCCCN(C)C1" }, { "compound_id": 2126639, "pref_name": "ESMOLOL", "inchikey": "AQNDDEOPVVGCPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3", "smiles": "COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1" }, { "compound_id": 2137974, "pref_name": "IMINO CYCLOPHOSPHAMIDE", "inchikey": "WCPGXZCOHAERPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h4H,1-3,5-7H2", "smiles": "O=P1(N(CCCl)CCCl)N=CCCO1" }, { "compound_id": 2125158, "pref_name": "RILPIVIRINE HYDROCHLORIDE", "inchikey": "KZVVGZKAVZUACK-BJILWQEISA-N", "inchi": "InChI=1S/C22H18N6.ClH/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19;/h3-9,11-13H,1-2H3,(H2,25,26,27,28);1H/b4-3+;", "smiles": "Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1.Cl" }, { "compound_id": 2137680, "pref_name": "4-CARBOXY PYRAZOLE N-GLUCURONIDE METABOLITE", "inchikey": "JQDJZWWMQCIYMQ-YTWDBIDXSA-N", "inchi": "InChI=1S/C10H12N2O8/c13-4-5(14)7(10(18)19)20-8(6(4)15)12-2-3(1-11-12)9(16)17/h1-2,4-8,13-15H,(H,16,17)(H,18,19)/t4-,5-,6+,7-,8?/m0/s1", "smiles": "O=C(O)c1cnn(C2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1" }, { "compound_id": 2137699, "pref_name": "TICLOPIDINE S-OXIDE", "inchikey": "CQFPOEHJTLVPFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H28Cl2N2O2S2/c29-22-7-3-1-5-18(22)14-31-11-9-24-21(17-31)26-27(35(24)33)25-13-20-16-32(12-10-28(20,26)36(25)34)15-19-6-2-4-8-23(19)30/h1-8,13,25-27H,9-12,14-17H2", "smiles": "[O-][S+]1C2=C(CN(Cc3ccccc3Cl)CC2)C2C1C1C=C3CN(Cc4ccccc4Cl)CCC32[S+]1[O-]" }, { "compound_id": 2318578, "pref_name": "PIMASERTIB HYDROCHLORIDE", "inchikey": "HIEXZUXKTABHCP-PPHPATTJSA-N", "inchi": "InChI=1S/C15H15FIN3O3.ClH/c16-12-5-9(17)1-2-13(12)20-14-7-18-4-3-11(14)15(23)19-6-10(22)8-21;/h1-5,7,10,20-22H,6,8H2,(H,19,23);1H/t10-;/m0./s1", "smiles": "Cl.O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F" }, { "compound_id": 2124381, "pref_name": "ISOPROTERENOL HYDROCHLORIDE", "inchikey": "IROWCYIEJAOFOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO3.ClH/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;/h3-5,7,11-15H,6H2,1-2H3;1H", "smiles": "CC(C)NCC(O)c1ccc(O)c(O)c1.Cl" }, { "compound_id": 2321551, "pref_name": "AMOXICILLIN SODIUM", "inchikey": "BYHDFCISJXIVBV-YWUHCJSESA-M", "inchi": "InChI=1S/C16H19N3O5S.Na/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7;/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24);/q;+1/p-1/t9-,10-,11+,14-;/m1./s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)[O-].[Na+]" }, { "compound_id": 2321382, "pref_name": "PAPAVERETUM", "inchikey": "IAWXESBTFLIKNX-MMWHECRDSA-N", "inchi": "InChI=1S/C20H21NO4.C18H21NO3.C17H19NO3/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16;1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h5-8,10-12H,9H2,1-4H3;3-6,11-13,17,20H,7-9H2,1-2H3;2-5,10-11,13,16,19-20H,6-8H2,1H3/t;11-,12+,13-,17?,18-;10-,11+,13-,16-,17-/m.00/s1", "smiles": "CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.COc1ccc2c3c1OC1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314" }, { "compound_id": 2126093, "pref_name": "BUPARLISIB", "inchikey": "CWHUFRVAEUJCEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)", "smiles": "Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1" }, { "compound_id": 2123999, "pref_name": "FLECAINIDE ACETATE", "inchikey": "RKXNZRPQSOPPRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20F6N2O3.C2H4O2/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11;1-2(3)4/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26);1H3,(H,3,4)", "smiles": "CC(=O)O.O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F" }, { "compound_id": 2324888, "pref_name": "EPRENETAPOPT", "inchikey": "BGBNULCRKBVAKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17NO3/c1-14-7-10(6-12)9(13)8-2-4-11(10)5-3-8/h8,12H,2-7H2,1H3", "smiles": "COCC1(CO)C(=O)C2CCN1CC2" }, { "compound_id": 2124955, "pref_name": "PEXIDARTINIB HYDROCHLORIDE", "inchikey": "CJLUYLRKLUYCEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15ClF3N5.ClH/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24;/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29);1H", "smiles": "Cl.FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1" }, { "compound_id": 2124802, "pref_name": "NORGESTREL", "inchikey": "WWYNJERNGUHSAO-CULCCENASA-N", "inchi": "InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21?/m0/s1", "smiles": "C#CC1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC" }, { "compound_id": 2324371, "pref_name": "METAPROTERENOL SULFATE", "inchikey": "KSADBGVWHQJPAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO3.H2O4S/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8;1-5(2,3)4/h3-5,7,11-15H,6H2,1-2H3;(H2,1,2,3,4)", "smiles": "CC(C)NCC(O)c1cc(O)cc(O)c1.O=S(=O)(O)O" }, { "compound_id": 2320947, "pref_name": "HYDROMETHYLTHIONINE MESYLATE", "inchikey": "SPCMQFLNOVTUBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N3S.2CH4O3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;2*1-5(2,3)4/h5-10,17H,1-4H3;2*1H3,(H,2,3,4)", "smiles": "CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2.CS(=O)(=O)O.CS(=O)(=O)O" }, { "compound_id": 2319311, "pref_name": "GOLOTIMOD", "inchikey": "CATMPQFFVNKDEY-YPMHNXCESA-N", "inchi": "InChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)/t11-,13+/m1/s1", "smiles": "N[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O" }, { "compound_id": 2125198, "pref_name": "SAFINAMIDE MESYLATE", "inchikey": "YKOCHIUQOBQIAC-YDALLXLXSA-N", "inchi": "InChI=1S/C17H19FN2O2.CH4O3S/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14;1-5(2,3)4/h2-9,12,20H,10-11H2,1H3,(H2,19,21);1H3,(H,2,3,4)/t12-;/m0./s1", "smiles": "CS(=O)(=O)O.C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O" }, { "compound_id": 2319155, "pref_name": "CYSTEINE", "inchikey": "XUJNEKJLAYXESH-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)", "smiles": "NC(CS)C(=O)O" }, { "compound_id": 2124646, "pref_name": "METHYLPREDNISOLONE", "inchikey": "VHRSUDSXCMQTMA-PJHHCJLFSA-N", "inchi": "InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1", "smiles": "C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12" }, { "compound_id": 2319429, "pref_name": "AZD-5153", "inchikey": "RSMYFSPOTCDHHJ-GOSISDBHSA-N", "inchi": "InChI=1S/C25H33N7O3/c1-18-24(33)29(2)14-15-30(18)16-17-35-21-6-4-19(5-7-21)20-10-12-31(13-11-20)23-9-8-22-26-27-25(34-3)32(22)28-23/h4-9,18,20H,10-17H2,1-3H3/t18-/m1/s1", "smiles": "COc1nnc2ccc(N3CCC(c4ccc(OCCN5CCN(C)C(=O)[C@H]5C)cc4)CC3)nn12" }, { "compound_id": 2321201, "pref_name": "MOL-4239", "inchikey": "IVAUEQVCSQZMGV-QIUCFAMLSA-N", "inchi": "InChI=1S/C19H16BrN3O/c1-14(15-7-3-2-4-8-15)22-19(24)16(13-21)9-5-10-17-11-6-12-18(20)23-17/h2-12,14H,1H3,(H,22,24)/b10-5+,16-9+/t14-/m0/s1", "smiles": "C[C@H](NC(=O)/C(C#N)=C/C=C/c1cccc(Br)n1)c1ccccc1" }, { "compound_id": 2322137, "pref_name": "ZSTK-474", "inchikey": "SFUWDBKYNKBXQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17NOS/c1-14-10-12-15(13-11-14)23-20-21(16-6-2-3-7-17(16)22(20)25)24-18-8-4-5-9-19(18)26-23/h2-13,23,25H,1H3", "smiles": "Cc1ccc(C2Sc3ccccc3N=C3C2=C(O)c2ccccc23)cc1" }, { "compound_id": 2320052, "pref_name": "BUTAMBEN", "inchikey": "IUWVALYLNVXWKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8,12H2,1H3", "smiles": "CCCCOC(=O)c1ccc(N)cc1" }, { "compound_id": 2125422, "pref_name": "TERCONAZOLE", "inchikey": "BLSQLHNBWJLIBQ-OZXSUGGESA-N", "inchi": "InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23-,26-/m0/s1", "smiles": "CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1" }, { "compound_id": 2138084, "pref_name": "3ALPHA,17BETA-DIHYDROXY-17ALPHA-METHYL-5ALPHA-ANDROSTONE-2BETA-CARBOXYLIC ACID (2)", "inchikey": "LDWIWYPUKHSEMK-UWFGMTKGSA-N", "inchi": "InChI=1S/C21H34O4/c1-19-11-14(18(23)24)17(22)10-12(19)4-5-13-15(19)6-8-20(2)16(13)7-9-21(20,3)25/h12-17,22,25H,4-11H2,1-3H3,(H,23,24)/t12-,13+,14-,15-,16-,17-,19-,20-,21-/m0/s1", "smiles": "C[C@]12C[C@H](C(=O)O)[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O" }, { "compound_id": 2128604, "pref_name": "URIC ACID", "inchikey": "LEHOTFFKMJEONL-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)", "smiles": "Oc1nc(O)c2nc(O)[nH]c2n1" }, { "compound_id": 2127687, "pref_name": "PANTETHINE", "inchikey": "DJWYOLJPSHDSAL-ROUUACIJSA-N", "inchi": "InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)/t17-,18-/m0/s1", "smiles": "CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO" }, { "compound_id": 2128432, "pref_name": "TESAGLITAZAR", "inchikey": "CXGTZJYQWSUFET-IBGZPJMESA-N", "inchi": "InChI=1S/C20H24O7S/c1-3-25-19(20(21)22)14-16-6-8-17(9-7-16)26-13-12-15-4-10-18(11-5-15)27-28(2,23)24/h4-11,19H,3,12-14H2,1-2H3,(H,21,22)/t19-/m0/s1", "smiles": "CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O" }, { "compound_id": 2127676, "pref_name": "PAFURAMIDINE MALEATE", "inchikey": "SWMNGXODFOCPKQ-BTJKTKAUSA-N", "inchi": "InChI=1S/C20H20N4O3.C4H4O4/c1-25-23-19(21)15-7-3-13(4-8-15)17-11-12-18(27-17)14-5-9-16(10-6-14)20(22)24-26-2;5-3(6)1-2-4(7)8/h3-12H,1-2H3,(H2,21,23)(H2,22,24);1-2H,(H,5,6)(H,7,8)/b;2-1-", "smiles": "CONC(=N)c1ccc(-c2ccc(-c3ccc(C(=N)NOC)cc3)o2)cc1.O=C(O)/C=C\\C(=O)O" }, { "compound_id": 2319654, "pref_name": "PF-03635659", "inchikey": "WGOJWDWKHJHXSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H32N2O3/c1-27(2,30-19-25(20-30)33-24-15-9-14-23(31)18-24)16-17-28(26(29)32,21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-15,18,25,31H,16-17,19-20H2,1-2H3,(H2,29,32)", "smiles": "CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2cccc(O)c2)C1" }, { "compound_id": 2321475, "pref_name": "SULOCTIDIL", "inchikey": "BFCDFTHTSVTWOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H35NOS/c1-5-6-7-8-9-10-15-21-17(4)20(22)18-11-13-19(14-12-18)23-16(2)3/h11-14,16-17,20-22H,5-10,15H2,1-4H3", "smiles": "CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1" }, { "compound_id": 2127817, "pref_name": "PHENOBARBITAL SODIUM", "inchikey": "WRLGYAWRGXKSKG-UHFFFAOYSA-M", "inchi": "InChI=1S/C12H12N2O3.Na/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;/h3-7H,2H2,1H3,(H2,13,14,15,16,17);/q;+1/p-1", "smiles": "CCC1(c2ccccc2)C(=O)[N-]C(=O)NC1=O.[Na+]" }, { "compound_id": 2125791, "pref_name": "AMYL NITRITE", "inchikey": "XNCKCDBPEMSUFA-UHFFFAOYSA-N", "inchi": "InChI=1S/2C5H11NO2/c1-5(2)3-4-8-6-7;1-3-5(2)4-8-6-7/h2*5H,3-4H2,1-2H3", "smiles": "CC(C)CCON=O.CCC(C)CON=O" }, { "compound_id": 2125273, "pref_name": "SODIUM SUCCINATE", "inchikey": "KZQSXALQTHVPDQ-UHFFFAOYSA-M", "inchi": "InChI=1S/C4H6O4.Na/c5-3(6)1-2-4(7)8;/h1-2H2,(H,5,6)(H,7,8);/q;+1/p-1", "smiles": "O=C([O-])CCC(=O)O.[Na+]" }, { "compound_id": 2321635, "pref_name": "PD-217014", "inchikey": "ASBDKEXHKWHAPE-JZYVYDRUSA-N", "inchi": "InChI=1S/C11H19NO2/c1-14-10(13)6-11(7-12)4-8-2-3-9(8)5-11/h8-9H,2-7,12H2,1H3/t8-,9+,11+", "smiles": "COC(=O)C[C@@]1(CN)C[C@@H]2CC[C@@H]2C1" }, { "compound_id": 2320746, "pref_name": "AZD-4017", "inchikey": "NCDZABJPWMBMIQ-INIZCTEOSA-N", "inchi": "InChI=1S/C22H33N3O3S/c1-2-13-29-22-18(21(28)23-17-8-4-3-5-9-17)10-11-19(24-22)25-12-6-7-16(15-25)14-20(26)27/h10-11,16-17H,2-9,12-15H2,1H3,(H,23,28)(H,26,27)/t16-/m0/s1", "smiles": "CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1" }, { "compound_id": 2123175, "pref_name": "BEPRIDIL HYDROCHLORIDE", "inchikey": "UEECHQPWQHYEDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H34N2O.ClH.H2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22;;/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3;1H;1H2", "smiles": "CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1.Cl.O" }, { "compound_id": 2138184, "pref_name": "ETHINYL ESTRADIOL-17-O-GLUCURONIDE", "inchikey": "SQQXJBRONRGLRT-RYOJVZDYSA-N", "inchi": "InChI=1S/C26H32O8/c1-3-26(34-24-21(30)19(28)20(29)22(33-24)23(31)32)11-9-18-17-6-4-13-12-14(27)5-7-15(13)16(17)8-10-25(18,26)2/h1,5,7,12,16-22,24,27-30H,4,6,8-11H2,2H3,(H,31,32)/t16-,17-,18+,19+,20+,21-,22+,24?,25+,26+/m1/s1", "smiles": "C#C[C@]1(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C" }, { "compound_id": 2137995, "pref_name": "S-OXIDE INTERMEDIATE", "inchikey": "BGWGSGYBPUVHJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18FNO3S/c19-14-4-2-1-3-13(14)17(18(22)11-5-6-11)20-8-7-15-12(10-20)9-16(21)24(15)23/h1-4,9,11,15,17H,5-8,10H2", "smiles": "O=C(C1CC1)C(c1ccccc1F)N1CCC2C(=CC(=O)[S+]2[O-])C1" }, { "compound_id": 2322040, "pref_name": "ETAFEDRINE HYDROCHLORIDE", "inchikey": "WRONACHIHQGZSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19NO.ClH/c1-4-13(3)10(2)12(14)11-8-6-5-7-9-11;/h5-10,12,14H,4H2,1-3H3;1H", "smiles": "CCN(C)C(C)C(O)c1ccccc1.Cl" }, { "compound_id": 2138338, "pref_name": "CYCLOSPORINE_M18", "inchikey": "OPQZHVFVHOLQNE-JFGKHBSWSA-N", "inchi": "InChI=1S/C62H111N11O13/c1-24-43-58(81)67(17)32-48(75)68(18)44(27-33(2)3)55(78)66-49(37(10)11)61(84)69(19)45(28-34(4)5)54(77)63-40(15)53(76)64-41(16)57(80)70(20)46(29-35(6)7)59(82)71(21)47(30-36(8)9)60(83)72(22)50(38(12)13)62(85)73(23)51(56(79)65-43)52-39(14)31-42(86-52)25-26-74/h33-47,49-52,74H,24-32H2,1-23H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/t39-,40+,41-,42?,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1", "smiles": "CC[C@@H]1NC(=O)[C@H]([C@@H]2OC(CCO)C[C@H]2C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O" }, { "compound_id": 2323689, "pref_name": "AFP-464", "inchikey": "FGBVBMVABCVDKQ-CKUXDGONSA-N", "inchi": "InChI=1S/C24H27F3N4O3.2CH4O3S/c1-12-20(26)22(30)19-17(32)11-18(34-23(19)21(12)27)13-7-8-16(14(25)10-13)31-24(33)15(29)6-4-2-3-5-9-28;2*1-5(2,3)4/h7-8,10-11,15H,2-6,9,28-30H2,1H3,(H,31,33);2*1H3,(H,2,3,4)/t15-;;/m0../s1", "smiles": "CS(=O)(=O)O.CS(=O)(=O)O.Cc1c(F)c(N)c2c(=O)cc(-c3ccc(NC(=O)[C@@H](N)CCCCCCN)c(F)c3)oc2c1F" }, { "compound_id": 2125978, "pref_name": "BIAPENEM", "inchikey": "MRMBZHPJVKCOMA-YJFSRANCSA-N", "inchi": "InChI=1S/C15H18N4O4S/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)24-9-3-17-5-16-6-18(17)4-9/h5-11,20H,3-4H2,1-2H3/t7-,8-,10-,11-/m1/s1", "smiles": "C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12" }, { "compound_id": 2125470, "pref_name": "TIOPRONIN", "inchikey": "YTGJWQPHMWSCST-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NO3S/c1-3(10)5(9)6-2-4(7)8/h3,10H,2H2,1H3,(H,6,9)(H,7,8)", "smiles": "CC(S)C(=O)NCC(=O)O" }, { "compound_id": 2127507, "pref_name": "NELFINAVIR", "inchikey": "QAGYKUNXZHXKMR-HKWSIXNMSA-N", "inchi": "InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1", "smiles": "Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C" }, { "compound_id": 2127326, "pref_name": "MEPHEDRONE", "inchikey": "YELGFTGWJGBAQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3", "smiles": "CNC(C)C(=O)c1ccc(C)cc1" }, { "compound_id": 2126015, "pref_name": "BLXA4", "inchikey": "HEDVTGFTYROYFE-RREUNBNVSA-N", "inchi": "InChI=1S/C22H32O5/c1-2-3-4-10-19(23)15-13-17-8-5-6-9-18(17)14-16-21(25)20(24)11-7-12-22(26)27/h5-6,8-9,13-16,19-21,23-25H,2-4,7,10-12H2,1H3,(H,26,27)/b15-13+,16-14+/t19-,20+,21-/m1/s1", "smiles": "CCCCC[C@@H](O)/C=C/c1ccccc1/C=C/[C@@H](O)[C@@H](O)CCCC(=O)O" }, { "compound_id": 2323709, "pref_name": "CAPROMORELIN", "inchikey": "KVLLHLWBPNCVNR-SKCUWOTOSA-N", "inchi": "InChI=1S/C28H35N5O4/c1-27(2,29)25(35)30-22(18-37-17-21-12-8-5-9-13-21)24(34)33-15-14-23-28(19-33,26(36)32(3)31-23)16-20-10-6-4-7-11-20/h4-13,22H,14-19,29H2,1-3H3,(H,30,35)/t22-,28-/m1/s1", "smiles": "CN1N=C2CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)C[C@@]2(Cc2ccccc2)C1=O" }, { "compound_id": 2321018, "pref_name": "SPARTEINE SULFATE", "inchikey": "WNSDDGBLIALDPB-HTZKOJAYSA-N", "inchi": "InChI=1S/C15H26N2.H2O4S.5H2O/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17;1-5(2,3)4;;;;;/h12-15H,1-11H2;(H2,1,2,3,4);5*1H2/t12-,13-,14-,15+;;;;;;/m1....../s1", "smiles": "C1CCN2C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]2C1.O.O.O.O.O.O=S(=O)(O)O" }, { "compound_id": 2324365, "pref_name": "SGS-742", "inchikey": "ONNMDRQRSGKZCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H18NO2P/c1-2-3-6-11(9,10)7-4-5-8/h2-8H2,1H3,(H,9,10)", "smiles": "CCCCP(=O)(O)CCCN" }, { "compound_id": 2319632, "pref_name": "MIBEFRADIL DIHYDROCHLORIDE", "inchikey": "MTJLQTFHJIHXIX-GDUXWEAWSA-N", "inchi": "InChI=1S/C29H38FN3O3.2ClH/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26;;/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32);2*1H/t28-,29-;;/m0../s1", "smiles": "COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C.Cl.Cl" }, { "compound_id": 2321867, "pref_name": "MOXALACTAM", "inchikey": "JWCSIUVGFCSJCK-CAVRMKNVSA-N", "inchi": "InChI=1S/C20H20N6O9S/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32)/t12?,18-,20+/m1/s1", "smiles": "CO[C@@]1(NC(=O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21" }, { "compound_id": 2319019, "pref_name": "THIOUREA, N-(5-BROMO-2-PYRIDINYL)-N'-(2-(2-CHLORO-3-ETHOXY-6-FLUOROPHENYL)ETHYL)-", "inchikey": "DTHZUSMREBJMBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16BrClFN3OS/c1-2-23-13-5-4-12(19)11(15(13)18)7-8-20-16(24)22-14-6-3-10(17)9-21-14/h3-6,9H,2,7-8H2,1H3,(H2,20,21,22,24)", "smiles": "CCOc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1Cl" }, { "compound_id": 2322247, "pref_name": "TALAMPICILLIN", "inchikey": "SOROUYSPFADXSN-SUWVAFIASA-N", "inchi": "InChI=1S/C24H23N3O6S/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28)/t15-,16-,17+,20-,23?/m1/s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OC1OC(=O)c2ccccc21" }, { "compound_id": 2123739, "pref_name": "DOLUTEGRAVIR SODIUM", "inchikey": "UGWJRRXTMKRYNK-VSLILLSYSA-M", "inchi": "InChI=1S/C20H19F2N3O5.Na/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22;/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28);/q;+1/p-1/t10-,15+;/m1./s1", "smiles": "C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c([O-])c3C(=O)N21.[Na+]" }, { "compound_id": 2324226, "pref_name": "RELDESEMTIV", "inchikey": "MQXWPWOCXGARRK-HJGJAMNPSA-N", "inchi": "InChI=1S/C19H18F2N6O/c20-13-6-19(7-13,16-15(21)2-1-4-23-16)11-26-18-24-8-14(9-25-18)27-5-3-12(10-27)17(22)28/h1-5,8-10,13H,6-7,11H2,(H2,22,28)(H,24,25,26)/t13-,19-", "smiles": "NC(=O)c1ccn(-c2cnc(NC[C@]3(c4ncccc4F)C[C@H](F)C3)nc2)c1" }, { "compound_id": 2127343, "pref_name": "METHOXYAMINE HYDROCHLORIDE", "inchikey": "XNXVOSBNFZWHBV-UHFFFAOYSA-N", "inchi": "InChI=1S/CH5NO.ClH/c1-3-2;/h2H2,1H3;1H", "smiles": "CON.Cl" }, { "compound_id": 2126303, "pref_name": "CODEINE PHOSPHATE", "inchikey": "JPGKFBXFEQWCAI-CCLYOLAMSA-N", "inchi": "InChI=1S/C18H21NO3.H3O4P.H2O/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;1-5(2,3)4;/h3-6,11-13,17,20H,7-9H2,1-2H3;(H3,1,2,3,4);1H2/t11-,12+,13-,17-,18-;;/m0../s1", "smiles": "COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314.O.O=P(O)(O)O" }, { "compound_id": 2322276, "pref_name": "METRIZOATE MAGNESIUM", "inchikey": "QGZYHVVYXBFUSE-UHFFFAOYSA-L", "inchi": "InChI=1S/2C12H11I3N2O4.Mg/c2*1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19;/h2*1-3H3,(H,16,18)(H,20,21);/q;;+2/p-2", "smiles": "CC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(N(C)C(C)=O)c1I.CC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(N(C)C(C)=O)c1I.[Mg+2]" }, { "compound_id": 2321556, "pref_name": "PERZINFOTEL", "inchikey": "BDABGOLMYNHHTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N2O5P/c12-8-6-7(9(8)13)11(3-1-2-10-6)4-5-17(14,15)16/h10H,1-5H2,(H2,14,15,16)", "smiles": "O=c1c2c(c1=O)N(CCP(=O)(O)O)CCCN2" }, { "compound_id": 2126222, "pref_name": "CFI-400945", "inchikey": "AQCDFVLWUWJREO-WQVJSASDSA-N", "inchi": "InChI=1S/C33H34N4O3.C4H4O4/c1-20-17-37(18-21(2)40-20)19-23-6-4-22(5-7-23)8-12-29-26-11-9-24(14-31(26)36-35-29)28-16-33(28)27-15-25(39-3)10-13-30(27)34-32(33)38;5-3(6)1-2-4(7)8/h4-15,20-21,28H,16-19H2,1-3H3,(H,34,38)(H,35,36);1-2H,(H,5,6)(H,7,8)/b12-8+;2-1+/t20-,21+,28-,33-;/m0./s1", "smiles": "COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5C[C@H](C)O[C@H](C)C5)cc4)n[nH]c3c1)C(=O)N2.O=C(O)/C=C/C(=O)O" }, { "compound_id": 2123560, "pref_name": "CYCLOSERINE", "inchikey": "DYDCUQKUCUHJBH-UWTATZPHSA-N", "inchi": "InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1", "smiles": "N[C@@H]1CONC1=O" }, { "compound_id": 2126298, "pref_name": "COCAETHYLENE", "inchikey": "NMPOSNRHZIWLLL-SSHXOBKSSA-N", "inchi": "InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3/t13?,14?,15-,16+/m0/s1", "smiles": "CCOC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccccc1)N2C" }, { "compound_id": 2124391, "pref_name": "ITRACONAZOLE", "inchikey": "VHVPQPYKVGDNFY-ZPGVKDDISA-N", "inchi": "InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1", "smiles": "CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O" }, { "compound_id": 2125070, "pref_name": "PROGESTERONE", "inchikey": "RJKFOVLPORLFTN-LEKSSAKUSA-N", "inchi": "InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1", "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C" }, { "compound_id": 2320485, "pref_name": "LOBEGLITAZONE SULFATE", "inchikey": "IFBYQAMJTBOBHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24N4O5S.H2O4S/c1-28(21-14-22(26-15-25-21)33-19-9-7-17(31-2)8-10-19)11-12-32-18-5-3-16(4-6-18)13-20-23(29)27-24(30)34-20;1-5(2,3)4/h3-10,14-15,20H,11-13H2,1-2H3,(H,27,29,30);(H2,1,2,3,4)", "smiles": "COc1ccc(Oc2cc(N(C)CCOc3ccc(CC4SC(=O)NC4=O)cc3)ncn2)cc1.O=S(=O)(O)O" }, { "compound_id": 2318825, "pref_name": "EPRODISATE DISODIUM", "inchikey": "DKGJFKPIUSHDIT-UHFFFAOYSA-L", "inchi": "InChI=1S/C3H8O6S2.2Na/c4-10(5,6)2-1-3-11(7,8)9;;/h1-3H2,(H,4,5,6)(H,7,8,9);;/q;2*+1/p-2", "smiles": "O=S(=O)([O-])CCCS(=O)(=O)[O-].[Na+].[Na+]" }, { "compound_id": 2320220, "pref_name": "BECLAMIDE", "inchikey": "JPYQFYIEOUVJDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12ClNO/c11-7-6-10(13)12-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)", "smiles": "O=C(CCCl)NCc1ccccc1" }, { "compound_id": 2320779, "pref_name": "OSILODROSTAT PHOSPHATE", "inchikey": "FMCPYRDGUZBOJZ-BTQNPOSSSA-N", "inchi": "InChI=1S/C13H10FN3.H3O4P/c14-12-5-9(6-15)1-3-11(12)13-4-2-10-7-16-8-17(10)13;1-5(2,3)4/h1,3,5,7-8,13H,2,4H2;(H3,1,2,3,4)/t13-;/m1./s1", "smiles": "N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1.O=P(O)(O)O" }, { "compound_id": 2321010, "pref_name": "SULFADIMETHOXINE", "inchikey": "ZZORFUFYDOWNEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)", "smiles": "COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1" }, { "compound_id": 2318591, "pref_name": "TRETAZICAR", "inchikey": "WOCXQMCIOTUMJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N4O5/c10-9(14)5-3-7(11-1-2-11)8(13(17)18)4-6(5)12(15)16/h3-4H,1-2H2,(H2,10,14)", "smiles": "NC(=O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]" }, { "compound_id": 2125985, "pref_name": "BILASTINE", "inchikey": "ACCMWZWAEFYUGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H37N3O3/c1-4-34-20-19-31-25-8-6-5-7-24(25)29-26(31)22-14-17-30(18-15-22)16-13-21-9-11-23(12-10-21)28(2,3)27(32)33/h5-12,22H,4,13-20H2,1-3H3,(H,32,33)", "smiles": "CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21" }, { "compound_id": 2122932, "pref_name": "ALPELISIB", "inchikey": "STUWGJZDJHPWGZ-LBPRGKRZSA-N", "inchi": "InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)/t12-/m0/s1", "smiles": "Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1" }, { "compound_id": 2123542, "pref_name": "CROMOLYN SODIUM", "inchikey": "VLARUOGDXDTHEH-UHFFFAOYSA-L", "inchi": "InChI=1S/C23H16O11.2Na/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30;;/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30);;/q;2*+1/p-2", "smiles": "O=C([O-])c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)[O-])cc(=O)c34)cccc2o1.[Na+].[Na+]" }, { "compound_id": 2320847, "pref_name": "BENOXAPROFEN", "inchikey": "MITFXPHMIHQXPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12ClNO3/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20)", "smiles": "CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1" }, { "compound_id": 2319557, "pref_name": "CEP-1347", "inchikey": "SCMLRESZJCKCTC-KMYQRJGFSA-N", "inchi": "InChI=1S/C33H33N3O5S2/c1-5-42-15-17-7-9-22-19(11-17)26-27-21(14-34-30(27)37)25-20-12-18(16-43-6-2)8-10-23(20)36-29(25)28(26)35(22)24-13-33(39,31(38)40-4)32(36,3)41-24/h7-12,24,39H,5-6,13-16H2,1-4H3,(H,34,37)/t24-,32+,33+/m1/s1", "smiles": "CCSCc1ccc2c(c1)c1c3c(c4c5cc(CSCC)ccc5n5c4c1n2[C@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O" }, { "compound_id": 2123636, "pref_name": "DESVENLAFAXINE SUCCINATE", "inchikey": "ORUUBRMVQCKYHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25NO2.C4H6O4/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16;5-3(6)1-2-4(7)8/h6-9,15,18-19H,3-5,10-12H2,1-2H3;1-2H2,(H,5,6)(H,7,8)", "smiles": "CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1.O=C(O)CCC(=O)O" }, { "compound_id": 2323696, "pref_name": "FABOMOTIZOLE", "inchikey": "WWNUCVSRRUDYPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21N3O2S/c1-2-20-12-3-4-13-14(11-12)17-15(16-13)21-10-7-18-5-8-19-9-6-18/h3-4,11H,2,5-10H2,1H3,(H,16,17)", "smiles": "CCOc1ccc2nc(SCCN3CCOCC3)[nH]c2c1" }, { "compound_id": 2133029, "pref_name": "GLUCOSAMINE", "inchikey": "MSWZFWKMSRAUBD-IVMDWMLBSA-N", "inchi": "InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1", "smiles": "N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O" }, { "compound_id": 2128740, "pref_name": "ZUCAPSAICIN", "inchikey": "YKPUWZUDDOIDPM-VURMDHGXSA-N", "inchi": "InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6-", "smiles": "COc1cc(CNC(=O)CCCC/C=C\\C(C)C)ccc1O" }, { "compound_id": 2127748, "pref_name": "PERHEXILINE", "inchikey": "CYXKNKQEMFBLER-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H35N/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18/h16-20H,1-15H2", "smiles": "C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1" }, { "compound_id": 2124796, "pref_name": "NORETHINDRONE ACETATE", "inchikey": "IMONTRJLAWHYGT-ZCPXKWAGSA-N", "inchi": "InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3/t17-,18+,19+,20-,21-,22-/m0/s1", "smiles": "C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C" }, { "compound_id": 2123904, "pref_name": "ESTRONE", "inchikey": "DNXHEGUUPJUMQT-CBZIJGRNSA-N", "inchi": "InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1", "smiles": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O" }, { "compound_id": 2123183, "pref_name": "BETAMETHASONE DIPROPIONATE", "inchikey": "CIWBQSYVNNPZIQ-XYWKZLDCSA-N", "inchi": "InChI=1S/C28H37FO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1", "smiles": "CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C" }, { "compound_id": 2319845, "pref_name": "PRALICIGUAT", "inchikey": "CYSJNTQNMDWAJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14F8N6O2/c22-12-4-2-1-3-11(12)9-35-16(14-5-6-37-34-14)7-15(33-35)18-30-8-13(23)17(32-18)31-10-19(36,20(24,25)26)21(27,28)29/h1-8,36H,9-10H2,(H,30,31,32)", "smiles": "OC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F" }, { "compound_id": 2322114, "pref_name": "SARALASIN", "inchikey": "PFGWGEPQIUAZME-NXSMLHPHSA-N", "inchi": "InChI=1S/C42H65N13O10/c1-22(2)33(53-35(58)28(50-32(57)20-45-6)9-7-15-47-42(43)44)38(61)51-29(17-25-11-13-27(56)14-12-25)36(59)54-34(23(3)4)39(62)52-30(18-26-19-46-21-48-26)40(63)55-16-8-10-31(55)37(60)49-24(5)41(64)65/h11-14,19,21-24,28-31,33-34,45,56H,7-10,15-18,20H2,1-6H3,(H,46,48)(H,49,60)(H,50,57)(H,51,61)(H,52,62)(H,53,58)(H,54,59)(H,64,65)(H4,43,44,47)/t24-,28-,29-,30-,31-,33-,34-/m0/s1", "smiles": "CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)C(C)C)C(C)C" }, { "compound_id": 2321464, "pref_name": "ACRIVASTINE", "inchikey": "PWACSDKDOHSSQD-IUTFFREVSA-N", "inchi": "InChI=1S/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)/b12-11+,20-13+", "smiles": "Cc1ccc(/C(=C\\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1" }, { "compound_id": 2321454, "pref_name": "DOXOFYLLINE", "inchikey": "HWXIGFIVGWUZAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3", "smiles": "Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O" }, { "compound_id": 2127673, "pref_name": "PACTIMIBE", "inchikey": "TXIIZHHIOHVWJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H40N2O3/c1-7-8-9-10-11-12-14-27-15-13-19-17(2)20(16-21(28)29)18(3)22(23(19)27)26-24(30)25(4,5)6/h7-16H2,1-6H3,(H,26,30)(H,28,29)", "smiles": "CCCCCCCCN1CCc2c(C)c(CC(=O)O)c(C)c(NC(=O)C(C)(C)C)c21" }, { "compound_id": 2127944, "pref_name": "PSI-697", "inchikey": "DIEPFYNZGUUVHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18ClNO3/c22-14-8-5-12(6-9-14)11-17-20(24)18(21(25)26)16-10-7-13-3-1-2-4-15(13)19(16)23-17/h5-10,24H,1-4,11H2,(H,25,26)", "smiles": "O=C(O)c1c(O)c(Cc2ccc(Cl)cc2)nc2c3c(ccc12)CCCC3" }, { "compound_id": 2123807, "pref_name": "ELUXADOLINE", "inchikey": "QFNHIDANIVGXPE-FNZWTVRRSA-N", "inchi": "InChI=1S/C32H35N5O5/c1-18-12-23(29(34)38)13-19(2)24(18)15-26(33)31(39)37(17-21-10-11-28(42-4)25(14-21)32(40)41)20(3)30-35-16-27(36-30)22-8-6-5-7-9-22/h5-14,16,20,26H,15,17,33H2,1-4H3,(H2,34,38)(H,35,36)(H,40,41)/t20-,26-/m0/s1", "smiles": "COc1ccc(CN(C(=O)[C@@H](N)Cc2c(C)cc(C(N)=O)cc2C)[C@@H](C)c2nc(-c3ccccc3)c[nH]2)cc1C(=O)O" }, { "compound_id": 2137658, "pref_name": "EPIRUBICINOL", "inchikey": "NKZRZOVSJNSBFR-WMIMUGOSSA-N", "inchi": "InChI=1S/C27H31NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15-17,22,29-31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,16?,17-,22-,27-/m0/s1", "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1" }, { "compound_id": 2318652, "pref_name": "PRACTOLOL", "inchikey": "DURULFYMVIFBIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22N2O3/c1-10(2)15-8-13(18)9-19-14-6-4-12(5-7-14)16-11(3)17/h4-7,10,13,15,18H,8-9H2,1-3H3,(H,16,17)", "smiles": "CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1" }, { "compound_id": 2320632, "pref_name": "ANTIPYRINE", "inchikey": "VEQOALNAAJBPNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3", "smiles": "Cc1cc(=O)n(-c2ccccc2)n1C" }, { "compound_id": 2127207, "pref_name": "LINACLOTIDE ACETATE", "inchikey": "KWFNVZFWXXEJKL-YZDVLOIKSA-N", "inchi": "InChI=1S/C59H79N15O21S6.C2H4O2/c1-26-47(82)69-41-25-101-99-22-38-52(87)65-33(13-14-45(80)81)49(84)66-34(16-28-5-9-30(76)10-6-28)50(85)71-40(54(89)72-39(23-97-96-20-32(60)48(83)70-38)53(88)67-35(18-43(61)78)58(93)74-15-3-4-42(74)56(91)63-26)24-100-98-21-37(64-44(79)19-62-57(92)46(27(2)75)73-55(41)90)51(86)68-36(59(94)95)17-29-7-11-31(77)12-8-29;1-2(3)4/h5-12,26-27,32-42,46,75-77H,3-4,13-25,60H2,1-2H3,(H2,61,78)(H,62,92)(H,63,91)(H,64,79)(H,65,87)(H,66,84)(H,67,88)(H,68,86)(H,69,82)(H,70,83)(H,71,85)(H,72,89)(H,73,90)(H,80,81)(H,94,95);1H3,(H,3,4)/t26-,27+,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,46-;/m0./s1", "smiles": "CC(=O)O.C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](N)C(=O)N[C@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)CSSC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC3=O)C(=O)N2" }, { "compound_id": 2137908, "pref_name": "SULFATE CONJUGATE METABOLITE", "inchikey": "XBQYQXVJBNDCGY-LBPRGKRZSA-N", "inchi": "InChI=1S/C15H12I3NO7S/c16-9-6-8(1-2-13(9)26-27(22,23)24)25-14-10(17)3-7(4-11(14)18)5-12(19)15(20)21/h1-4,6,12H,5,19H2,(H,20,21)(H,22,23,24)/t12-/m0/s1", "smiles": "N[C@@H](Cc1cc(I)c(Oc2ccc(OS(=O)(=O)O)c(I)c2)c(I)c1)C(=O)O" }, { "compound_id": 2128393, "pref_name": "TEDIZOLID", "inchikey": "XFALPSLJIHVRKE-GFCCVEGCSA-N", "inchi": "InChI=1S/C17H15FN6O3/c1-23-21-16(20-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(9-25)27-17(24)26/h2-7,12,25H,8-9H2,1H3/t12-/m1/s1", "smiles": "Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cn2)n1" }, { "compound_id": 2320185, "pref_name": "LB-102", "inchikey": "NXKXZXNNWRYXRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H29N3O4S/c1-5-21-9-7-8-13(21)12-20-18(22)14-10-17(26(23,24)6-2)15(19-3)11-16(14)25-4/h10-11,13,19H,5-9,12H2,1-4H3,(H,20,22)", "smiles": "CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(NC)cc1OC" }, { "compound_id": 2127879, "pref_name": "PONATINIB", "inchikey": "PHXJVRSECIGDHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)", "smiles": "Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12" }, { "compound_id": 2324315, "pref_name": "SERDEXMETHYLPHENIDATE CHLORIDE", "inchikey": "GONQEUJYYMYNMN-HWAJWLCKSA-N", "inchi": "InChI=1S/C25H29N3O8.ClH/c1-35-24(33)21(17-8-3-2-4-9-17)20-11-5-6-13-28(20)25(34)36-16-27-12-7-10-18(14-27)22(30)26-19(15-29)23(31)32;/h2-4,7-10,12,14,19-21,29H,5-6,11,13,15-16H2,1H3,(H-,26,30,31,32);1H/t19-,20+,21+;/m0./s1", "smiles": "COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1C(=O)OC[n+]1cccc(C(=O)N[C@@H](CO)C(=O)O)c1.[Cl-]" }, { "compound_id": 2137667, "pref_name": "7-DESMETHYLDOXAZOSIN", "inchikey": "ZHZCTAZQVCTFFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N5O5/c1-30-18-10-13-14(11-15(18)28)24-22(25-20(13)23)27-8-6-26(7-9-27)21(29)19-12-31-16-4-2-3-5-17(16)32-19/h2-5,10-11,19,28H,6-9,12H2,1H3,(H2,23,24,25)", "smiles": "COc1cc2c(N)nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc2cc1O" }, { "compound_id": 2123366, "pref_name": "CEFTAZIDIME SODIUM", "inchikey": "JEEWDSDYUSEQML-ROMZVAKDSA-M", "inchi": "InChI=1S/C22H22N6O7S2.Na/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27;/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34);/q;+1/p-1/b26-13-;/t14-,18-;/m1./s1", "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)[O-].[Na+]" }, { "compound_id": 2131873, "pref_name": "SUXAMETHONIUM", "inchikey": "AXOIZCJOOAYSMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H30N2O4/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6/h7-12H2,1-6H3/q+2", "smiles": "C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C" }, { "compound_id": 2126308, "pref_name": "COLISTIN", "inchikey": "JORAUNFTUVJTNG-BSTBCYLQSA-N", "inchi": "InChI=1S/C53H102N16O12.C52H100N16O12/c1-9-31(6)12-10-11-13-43(72)61-35(15-21-55)46(74)68-42(32(7)70)28-60-34(14-20-54)45(73)65-39-19-25-59-53(81)44(33(8)71)69-50(78)38(18-24-58)63-47(75)36(16-22-56)64-51(79)40(26-29(2)3)67-52(80)41(27-30(4)5)66-48(76)37(17-23-57)62-49(39)77;1-28(2)11-9-10-12-42(71)60-34(14-20-54)45(73)67-41(31(7)69)27-59-33(13-19-53)44(72)64-38-18-24-58-52(80)43(32(8)70)68-49(77)37(17-23-57)62-46(74)35(15-21-55)63-50(78)39(25-29(3)4)66-51(79)40(26-30(5)6)65-47(75)36(16-22-56)61-48(38)76/h29-42,44,60,70-71H,9-28,54-58H2,1-8H3,(H,59,81)(H,61,72)(H,62,77)(H,63,75)(H,64,79)(H,65,73)(H,66,76)(H,67,80)(H,68,74)(H,69,78);28-41,43,59,69-70H,9-27,53-57H2,1-8H3,(H,58,80)(H,60,71)(H,61,76)(H,62,74)(H,63,78)(H,64,72)(H,65,75)(H,66,79)(H,67,73)(H,68,77)/t31?,32-,33-,34+,35+,36+,37+,38+,39+,40+,41-,42+,44+;31-,32-,33+,34+,35+,36+,37+,38+,39+,40-,41+,43+/m11/s1", "smiles": "CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](CN[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O.CCC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](CN[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O" }, { "compound_id": 2321029, "pref_name": "DROLOXIFENE", "inchikey": "ZQZFYGIXNQKOAV-OCEACIFDSA-N", "inchi": "InChI=1S/C26H29NO2/c1-4-25(20-9-6-5-7-10-20)26(22-11-8-12-23(28)19-22)21-13-15-24(16-14-21)29-18-17-27(2)3/h5-16,19,28H,4,17-18H2,1-3H3/b26-25+", "smiles": "CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1cccc(O)c1)c1ccccc1" }, { "compound_id": 2125092, "pref_name": "PSEUDOEPHEDRINE HYDROCHLORIDE", "inchikey": "BALXUFOVQVENIU-KXNXZCPBSA-N", "inchi": "InChI=1S/C10H15NO.ClH/c1-8(11-2)10(12)9-6-4-3-5-7-9;/h3-8,10-12H,1-2H3;1H/t8-,10+;/m0./s1", "smiles": "CN[C@@H](C)[C@@H](O)c1ccccc1.Cl" }, { "compound_id": 2127506, "pref_name": "NEFOPAM", "inchikey": "RGPDEAGGEXEMMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19NO/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h2-10,17H,11-13H2,1H3", "smiles": "CN1CCOC(c2ccccc2)c2ccccc2C1" }, { "compound_id": 2322146, "pref_name": "PPL-100", "inchikey": "QAHLFXYLXBBCPS-IZEXYCQBSA-N", "inchi": "InChI=1S/C33H44N4O6S/c1-24(2)22-37(44(41,42)29-19-17-27(34)18-20-29)28(23-38)16-10-11-21-35-32(39)31(36-33(40)43-3)30(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-15,17-20,24,28,30-31,38H,10-11,16,21-23,34H2,1-3H3,(H,35,39)(H,36,40)/t28-,31-/m0/s1", "smiles": "COC(=O)N[C@H](C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1" }, { "compound_id": 2125233, "pref_name": "SIBUTRAMINE HYDROCHLORIDE", "inchikey": "KFNNPQDSPLWLCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26ClN.ClH.H2O/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14;;/h6-9,13,16H,5,10-12H2,1-4H3;1H;1H2", "smiles": "CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1.Cl.O" }, { "compound_id": 2125953, "pref_name": "BENZOYL PEROXIDE", "inchikey": "OMPJBNCRMGITSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O4/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h1-10H", "smiles": "O=C(OOC(=O)c1ccccc1)c1ccccc1" }, { "compound_id": 2125546, "pref_name": "TROGLITAZONE", "inchikey": "GXPHKUHSUJUWKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28)", "smiles": "Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2" }, { "compound_id": 2319101, "pref_name": "CARBINOXAMINE", "inchikey": "OJFSXZCBGQGRNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3", "smiles": "CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1" }, { "compound_id": 2127866, "pref_name": "PLEVITREXED", "inchikey": "IEJSCSAMMLUINT-NRFANRHFSA-N", "inchi": "InChI=1S/C26H25FN8O4/c1-4-9-35(13-16-11-19-22(10-14(16)2)28-15(3)29-25(19)37)17-5-6-18(20(27)12-17)24(36)30-21(26(38)39)7-8-23-31-33-34-32-23/h1,5-6,10-12,21H,7-9,13H2,2-3H3,(H,30,36)(H,38,39)(H,28,29,37)(H,31,32,33,34)/t21-/m0/s1", "smiles": "C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCc2nnn[nH]2)C(=O)O)c(F)c1" }, { "compound_id": 2138141, "pref_name": "MONOHYDROXYMELPHALAN", "inchikey": "CPWJECQKVRUIOI-LBPRGKRZSA-N", "inchi": "InChI=1S/C13H19ClN2O3/c14-5-6-16(7-8-17)11-3-1-10(2-4-11)9-12(15)13(18)19/h1-4,12,17H,5-9,15H2,(H,18,19)/t12-/m0/s1", "smiles": "N[C@@H](Cc1ccc(N(CCO)CCCl)cc1)C(=O)O" }, { "compound_id": 2128006, "pref_name": "REBAUDIOSIDE A", "inchikey": "GIPHUOWOTCAJSR-NCGAPWICSA-N", "inchi": "InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-37-32(57)29(54)25(50)19(13-46)61-37)23(43)6-10-44(17,16-43)67-39-35(30(55)26(51)20(14-47)63-39)65-38-33(58)34(27(52)21(15-48)62-38)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1", "smiles": "C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)C3" }, { "compound_id": 2324942, "pref_name": "MOBOCERTINIB SUCCINATE", "inchikey": "YXYAEUMTJQGKHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H39N7O4.C4H6O4/c1-9-29(40)34-24-16-25(28(42-8)17-27(24)38(6)15-14-37(4)5)35-32-33-18-22(31(41)43-20(2)3)30(36-32)23-19-39(7)26-13-11-10-12-21(23)26;5-3(6)1-2-4(7)8/h9-13,16-20H,1,14-15H2,2-8H3,(H,34,40)(H,33,35,36);1-2H2,(H,5,6)(H,7,8)", "smiles": "C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.O=C(O)CCC(=O)O" }, { "compound_id": 2133029, "pref_name": "GLUCOSAMINE", "inchikey": "MSWZFWKMSRAUBD-UKFBFLRUSA-N", "inchi": "InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6+/m1/s1", "smiles": "N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O" }, { "compound_id": 2138056, "pref_name": "FAMOTIDINE SULFOXIDE METABOLITE", "inchikey": "LAZSSGBZNCVJCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15N7O3S3/c9-6(15-21(12,17)18)1-2-20(16)4-5-3-19-8(13-5)14-7(10)11/h3H,1-2,4H2,(H2,9,15)(H2,12,17,18)(H4,10,11,13,14)", "smiles": "N=C(N)Nc1nc(C[S+]([O-])CCC(=N)NS(N)(=O)=O)cs1" }, { "compound_id": 2127787, "pref_name": "PF-05241328", "inchikey": "RVTSXVZXEGFIPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21ClN4O4S/c1-11(2)10-28-19-16(20)8-14(9-21-19)24-17-6-5-13(7-15(17)12(3)22-24)18(25)23-29(4,26)27/h5-9,11H,10H2,1-4H3,(H,23,25)", "smiles": "Cc1nn(-c2cnc(OCC(C)C)c(Cl)c2)c2ccc(C(=O)NS(C)(=O)=O)cc12" }, { "compound_id": 2128364, "pref_name": "TARIBAVIRIN", "inchikey": "NHKZSTHOYNWEEZ-AFCXAGJDSA-N", "inchi": "InChI=1S/C8H13N5O4/c9-6(10)7-11-2-13(12-7)8-5(16)4(15)3(1-14)17-8/h2-5,8,14-16H,1H2,(H3,9,10)/t3-,4-,5-,8-/m1/s1", "smiles": "N=C(N)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1" }, { "compound_id": 2126518, "pref_name": "DROTAVERINE", "inchikey": "OMFNSKIUKYOYRG-MOSHPQCFSA-N", "inchi": "InChI=1S/C24H31NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-10,13-16,25H,5-8,11-12H2,1-4H3/b20-13-", "smiles": "CCOc1ccc(/C=C2\\NCCc3cc(OCC)c(OCC)cc32)cc1OCC" }, { "compound_id": 2127503, "pref_name": "NEFAZODONE", "inchikey": "VRBKIVRKKCLPHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3", "smiles": "CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1" }, { "compound_id": 2126443, "pref_name": "DEXIBUPROFEN", "inchikey": "HEFNNWSXXWATRW-JTQLQIEISA-N", "inchi": "InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1", "smiles": "CC(C)Cc1ccc([C@H](C)C(=O)O)cc1" }, { "compound_id": 2322219, "pref_name": "GEMEPROST", "inchikey": "KYBOHGVERHWSSV-VNIVIJDLSA-N", "inchi": "InChI=1S/C23H38O5/c1-5-6-15-23(2,3)21(26)14-13-18-17(19(24)16-20(18)25)11-9-7-8-10-12-22(27)28-4/h10,12-14,17-18,20-21,25-26H,5-9,11,15-16H2,1-4H3/b12-10+,14-13+/t17-,18-,20-,21-/m1/s1", "smiles": "CCCCC(C)(C)[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC/C=C/C(=O)OC" }, { "compound_id": 2138072, "pref_name": "3-ALPHA-HYDROXY METABOLITE", "inchikey": "HIZIJHNJVQOXLO-YMUQFYNDSA-N", "inchi": "InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-7-5-6-15-10-19(26)14(3)18(22(15)20)9-8-16(24)11-17(25)12-21(27)28/h5-6,10,13-14,16-20,22,24-26H,4,7-9,11-12H2,1-3H3,(H,27,28)/t13-,14+,16+,17+,18-,19+,20-,22-/m0/s1", "smiles": "CC[C@H](C)C(=O)O[C@H]1CC=CC2=C[C@@H](O)[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21" }, { "compound_id": 2125602, "pref_name": "VINORELBINE TARTRATE", "inchikey": "MVHREVCZLKPXGC-DSLGMBOJSA-N", "inchi": "InChI=1S/C43H50N4O8.C4H6O6/c1-8-40-14-11-16-46-17-15-41(35(40)46)28-19-29(32(52-5)20-31(28)45(4)36(41)43(51,39(50)54-7)37(40)55-25(3)48)42(38(49)53-6)21-26-18-24(2)22-47(23-26)33-27-12-9-10-13-30(27)44-34(33)42;5-1(3(7)8)2(6)4(9)10/h9-14,18-20,26,35-37,44,51H,8,15-17,21-23H2,1-7H3;1-2,5-6H,(H,7,8)(H,9,10)/t26-,35-,36+,37+,40+,41+,42-,43-;/m0./s1", "smiles": "CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C=C(C)CN(C7)c7c6[nH]c6ccccc76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32.O=C(O)C(O)C(O)C(=O)O" }, { "compound_id": 2123178, "pref_name": "BETA CAROTENE", "inchikey": "OENHQHLEOONYIE-JLTXGRSLSA-N", "inchi": "InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+", "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1" }, { "compound_id": 2125415, "pref_name": "TENIPOSIDE", "inchikey": "NRUKOCRGYNPUPR-QBPJDGROSA-N", "inchi": "InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16-,21+,23+,24-,26+,27+,28+,29+,31+,32-/m0/s1", "smiles": "COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O" }, { "compound_id": 2320033, "pref_name": "COFORMYCIN", "inchikey": "YOOVTUPUBVHMPG-LODYRLCVSA-N", "inchi": "InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/t5-,6-,8-,9-,11-/m1/s1", "smiles": "OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)[C@H](O)[C@@H]1O" }, { "compound_id": 2321520, "pref_name": "DIMETHINDENE MALEATE", "inchikey": "SWECWXGUJQLXJF-BTJKTKAUSA-N", "inchi": "InChI=1S/C20H24N2.C4H4O4/c1-15(19-10-6-7-12-21-19)20-17(11-13-22(2)3)14-16-8-4-5-9-18(16)20;5-3(6)1-2-4(7)8/h4-10,12,15H,11,13-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-", "smiles": "CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1.O=C(O)/C=C\\C(=O)O" }, { "compound_id": 2319514, "pref_name": "FLUCICLOVINE", "inchikey": "ILMJJAKSEOUEPX-IZLXSQMJSA-N", "inchi": "InChI=1S/C6H10FNO2/c1-5(7)2-6(8,3-5)4(9)10/h2-3,8H2,1H3,(H,9,10)/t5-,6-", "smiles": "C[C@]1(F)C[C@@](N)(C(=O)O)C1" }, { "compound_id": 2320775, "pref_name": "POTASSIUM GLUCONATE", "inchikey": "HLCFGWHYROZGBI-JJKGCWMISA-M", "inchi": "InChI=1S/C6H12O7.K/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-5,7-11H,1H2,(H,12,13);/q;+1/p-1/t2-,3-,4+,5-;/m1./s1", "smiles": "O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[K+]" }, { "compound_id": 2319168, "pref_name": "LANATOSIDE C", "inchikey": "JAYAGJDXJIDEKI-PTGWOZRBSA-N", "inchi": "InChI=1S/C49H76O20/c1-21-43(67-38-17-32(53)44(22(2)62-38)68-39-18-33(64-24(4)51)45(23(3)63-39)69-46-42(58)41(57)40(56)34(19-50)66-46)31(52)16-37(61-21)65-27-9-11-47(5)26(14-27)7-8-29-30(47)15-35(54)48(6)28(10-12-49(29,48)59)25-13-36(55)60-20-25/h13,21-23,26-35,37-46,50,52-54,56-59H,7-12,14-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29-,30+,31+,32+,33+,34-,35-,37+,38+,39+,40-,41+,42-,43-,44-,45-,46+,47+,48+,49+/m1/s1", "smiles": "CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](O)[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" }, { "compound_id": 2124774, "pref_name": "NIMODIPINE", "inchikey": "UIAGMCDKSXEBJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,19,22H,9-10H2,1-5H3", "smiles": "COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1" }, { "compound_id": 2326215, "pref_name": "DARIDOREXANT HYDROCHLORIDE", "inchikey": "HJVGDXBEMFHGKI-BQAIUKQQSA-N", "inchi": "InChI=1S/C23H23ClN6O2.ClH/c1-14-17(24)6-7-18-20(14)28-22(27-18)23(2)9-4-12-29(23)21(31)16-13-15(32-3)5-8-19(16)30-25-10-11-26-30;/h5-8,10-11,13H,4,9,12H2,1-3H3,(H,27,28);1H/t23-;/m0./s1", "smiles": "COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1.Cl" }, { "compound_id": 2128274, "pref_name": "SQUARIC ACID DIBUTYL ESTER", "inchikey": "XBRWELTXMQSEIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O4/c1-3-5-7-15-11-9(13)10(14)12(11)16-8-6-4-2/h3-8H2,1-2H3", "smiles": "CCCCOc1c(OCCCC)c(=O)c1=O" }, { "compound_id": 2127995, "pref_name": "RAMATROBAN", "inchikey": "LDXDSHIEDAPSSA-OAHLLOKOSA-N", "inchi": "InChI=1S/C21H21FN2O4S/c22-14-5-8-16(9-6-14)29(27,28)23-15-7-10-20-18(13-15)17-3-1-2-4-19(17)24(20)12-11-21(25)26/h1-6,8-9,15,23H,7,10-13H2,(H,25,26)/t15-/m1/s1", "smiles": "O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2" }, { "compound_id": 2128497, "pref_name": "TOFOGLIFLOZIN", "inchikey": "ZXOCGDDVNPDRIW-NHFZGCSJSA-N", "inchi": "InChI=1S/C22H26O6.H2O/c1-2-13-3-5-14(6-4-13)9-15-7-8-16-12-27-22(17(16)10-15)21(26)20(25)19(24)18(11-23)28-22;/h3-8,10,18-21,23-26H,2,9,11-12H2,1H3;1H2/t18-,19-,20+,21-,22+;/m1./s1", "smiles": "CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.O" }, { "compound_id": 2125288, "pref_name": "SORAFENIB", "inchikey": "MLDQJTXFUGDVEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)", "smiles": "CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1" }, { "compound_id": 2125687, "pref_name": "ACOLBIFENE HYDROCHLORIDE", "inchikey": "BYQDPIXWTVEVEA-JMAPEOGHSA-N", "inchi": "InChI=1S/C29H31NO4.ClH/c1-20-26-14-11-24(32)19-27(26)34-29(28(20)21-5-9-23(31)10-6-21)22-7-12-25(13-8-22)33-18-17-30-15-3-2-4-16-30;/h5-14,19,29,31-32H,2-4,15-18H2,1H3;1H/t29-;/m0./s1", "smiles": "CC1=C(c2ccc(O)cc2)[C@H](c2ccc(OCCN3CCCCC3)cc2)Oc2cc(O)ccc21.Cl" }, { "compound_id": 2319202, "pref_name": "AMMONIUM TRICHLORO(DIOXOETHYLENE-O,O'-)TELLURATE", "inchikey": "VSJCJBQENUBFJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4Cl2O2Te.ClH.H3N/c3-7(4)5-1-2-6-7;;/h1-2H2;1H;1H3", "smiles": "Cl.Cl[Te]1(Cl)OCCO1.N" }, { "compound_id": 2127574, "pref_name": "NSI-189 PHOSPHATE", "inchikey": "LWHMGALTTIYPJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30N4O.H3O4P/c1-18(2)10-12-24-21-20(9-6-11-23-21)22(27)26-15-13-25(14-16-26)17-19-7-4-3-5-8-19;1-5(2,3)4/h3-9,11,18H,10,12-17H2,1-2H3,(H,23,24);(H3,1,2,3,4)", "smiles": "CC(C)CCNc1ncccc1C(=O)N1CCN(Cc2ccccc2)CC1.O=P(O)(O)O" }, { "compound_id": 2123875, "pref_name": "ESKETAMINE HYDROCHLORIDE", "inchikey": "VCMGMSHEPQENPE-ZOWNYOTGSA-N", "inchi": "InChI=1S/C13H16ClNO.ClH/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14;/h2-3,6-7,15H,4-5,8-9H2,1H3;1H/t13-;/m0./s1", "smiles": "CN[C@]1(c2ccccc2Cl)CCCCC1=O.Cl" }, { "compound_id": 2319104, "pref_name": "DOLASTATIN-10", "inchikey": "OFDNQWIFNXBECV-VFSYNPLYSA-N", "inchi": "InChI=1S/C42H68N6O6S/c1-13-28(6)37(47(10)42(52)35(26(2)3)45-40(51)36(27(4)5)46(8)9)33(53-11)25-34(49)48-22-17-20-32(48)38(54-12)29(7)39(50)44-31(41-43-21-23-55-41)24-30-18-15-14-16-19-30/h14-16,18-19,21,23,26-29,31-33,35-38H,13,17,20,22,24-25H2,1-12H3,(H,44,50)(H,45,51)/t28-,29+,31-,32-,33+,35-,36-,37-,38+/m0/s1", "smiles": "CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C" }, { "compound_id": 2321025, "pref_name": "TEMAFLOXACIN HYDROCHLORIDE", "inchikey": "DDVJEYDLTXRYAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18F3N3O3.ClH/c1-11-9-26(5-4-25-11)19-8-18-13(7-16(19)24)20(28)14(21(29)30)10-27(18)17-3-2-12(22)6-15(17)23;/h2-3,6-8,10-11,25H,4-5,9H2,1H3,(H,29,30);1H", "smiles": "CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1.Cl" }, { "compound_id": 2126184, "pref_name": "CEFOTIAM", "inchikey": "QYQDKDWGWDOFFU-IUODEOHRSA-N", "inchi": "InChI=1S/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/t12-,15-/m1/s1", "smiles": "CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1" }, { "compound_id": 2321398, "pref_name": "CHLORCYCLIZINE", "inchikey": "WFNAKBGANONZEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3", "smiles": "CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1" }, { "compound_id": 2124762, "pref_name": "NETILMICIN SULFATE", "inchikey": "AGFWIZQEWFGATK-UNZHCMSXSA-N", "inchi": "InChI=1S/2C21H41N5O7.5H2O4S/c2*1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20;5*1-5(2,3)4/h2*5,11-20,25-29H,4,6-9,22-24H2,1-3H3;5*(H2,1,2,3,4)/t2*11-,12+,13-,14+,15-,16-,17+,18-,19-,20-,21+;;;;;/m11...../s1", "smiles": "CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O.CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O" }, { "compound_id": 2131650, "pref_name": "POTASSIUM NITRATE", "inchikey": "FGIUAXJPYTZDNR-UHFFFAOYSA-N", "inchi": "InChI=1S/K.NO3/c;2-1(3)4/q+1;-1", "smiles": "O=[N+]([O-])[O-].[K+]" }, { "compound_id": 2124263, "pref_name": "INDACATEROL MALEATE", "inchikey": "IREJFXIHXRZFER-PCBAQXHCSA-N", "inchi": "InChI=1S/C24H28N2O3.C4H4O4/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24;5-3(6)1-2-4(7)8/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29);1-2H,(H,5,6)(H,7,8)/b;2-1-/t22-;/m0./s1", "smiles": "CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2.O=C(O)/C=C\\C(=O)O" }, { "compound_id": 2322135, "pref_name": "ALTROPANE", "inchikey": "GTQLIPQFXVKRKJ-UNSMHXHVSA-N", "inchi": "InChI=1S/C18H21FINO2/c1-23-18(22)17-15(12-3-5-13(19)6-4-12)11-14-7-8-16(17)21(14)10-2-9-20/h2-6,9,14-17H,7-8,10-11H2,1H3/b9-2+/t14-,15+,16+,17-/m0/s1", "smiles": "COC(=O)[C@H]1[C@@H](c2ccc(F)cc2)C[C@@H]2CC[C@H]1N2C/C=C/I" }, { "compound_id": 2324875, "pref_name": "MEZIGDOMIDE", "inchikey": "YTINZZFBHWSAGL-NDEPHWFRSA-N", "inchi": "InChI=1S/C32H30FN5O4/c33-26-16-23(17-34)8-9-27(26)37-14-12-36(13-15-37)18-21-4-6-22(7-5-21)20-42-29-3-1-2-24-25(29)19-38(32(24)41)28-10-11-30(39)35-31(28)40/h1-9,16,28H,10-15,18-20H2,(H,35,39,40)/t28-/m0/s1", "smiles": "N#Cc1ccc(N2CCN(Cc3ccc(COc4cccc5c4CN([C@H]4CCC(=O)NC4=O)C5=O)cc3)CC2)c(F)c1" }, { "compound_id": 2322131, "pref_name": "4'-THIO-2'-DEOXYCYTIDINE", "inchikey": "MOMUJZRKXYLWMH-SHYZEUOFSA-N", "inchi": "InChI=1S/C9H13N3O3S/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1", "smiles": "Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)S2)c(=O)n1" }, { "compound_id": 2318598, "pref_name": "DEANOL ACEGLUMATE", "inchikey": "WKAVKKUXZAWHDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO5.C4H11NO/c1-4(9)8-5(7(12)13)2-3-6(10)11;1-5(2)3-4-6/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13);6H,3-4H2,1-2H3", "smiles": "CC(=O)NC(CCC(=O)O)C(=O)O.CN(C)CCO" }, { "compound_id": 2127004, "pref_name": "INARIGIVIR SOPROXIL", "inchikey": "CJCYTUJOSMYXLE-JDLSZIHUSA-N", "inchi": "InChI=1S/C25H34N7O13PS/c1-12(2)42-25(37)40-11-47-46(38,45-19-14(7-33)44-23(20(19)39-3)31-5-4-16(35)30-24(31)36)41-8-15-13(34)6-17(43-15)32-10-29-18-21(26)27-9-28-22(18)32/h4-5,9-10,12-15,17,19-20,23,33-34H,6-8,11H2,1-3H3,(H2,26,27,28)(H,30,35,36)/t13-,14+,15+,17+,19+,20+,23+,46?/m0/s1", "smiles": "CO[C@@H]1[C@H](OP(=O)(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O)SCOC(=O)OC(C)C)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O" }, { "compound_id": 2124339, "pref_name": "IODIPAMIDE MEGLUMINE", "inchikey": "DGIAUNUPXILTJW-VRWDCWMNSA-N", "inchi": "InChI=1S/C20H14I6N2O6.2C7H17NO5/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34;2*1-8-2-4(10)6(12)7(13)5(11)3-9/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34);2*4-13H,2-3H2,1H3/t;2*4-,5+,6+,7+/m.00/s1", "smiles": "CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I" }, { "compound_id": 2124692, "pref_name": "MITOXANTRONE HYDROCHLORIDE", "inchikey": "MKCBCZDNNZPMCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N4O6.ClH/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32;/h1-4,23-30H,5-12H2;1H", "smiles": "Cl.O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21" }, { "compound_id": 2324700, "pref_name": "GOZETOTIDE", "inchikey": "QJUIUFGOTBRHKP-LQJZCPKCSA-N", "inchi": "InChI=1S/C44H62N6O17/c51-34-13-8-28(22-30(34)24-49(26-40(59)60)20-21-50(27-41(61)62)25-31-23-29(9-14-35(31)52)11-16-38(55)56)10-15-37(54)46-18-4-1-2-7-36(53)45-19-5-3-6-32(42(63)64)47-44(67)48-33(43(65)66)12-17-39(57)58/h8-9,13-14,22-23,32-33,51-52H,1-7,10-12,15-21,24-27H2,(H,45,53)(H,46,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H2,47,48,67)/t32-,33-/m0/s1", "smiles": "O=C(O)CCc1ccc(O)c(CN(CCN(CC(=O)O)Cc2cc(CCC(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)ccc2O)CC(=O)O)c1" }, { "compound_id": 2125839, "pref_name": "ARHALOFENATE", "inchikey": "BJBCSGQLZQGGIQ-QGZVFWFLSA-N", "inchi": "InChI=1S/C19H17ClF3NO4/c1-12(25)24-9-10-27-18(26)17(13-5-7-15(20)8-6-13)28-16-4-2-3-14(11-16)19(21,22)23/h2-8,11,17H,9-10H2,1H3,(H,24,25)/t17-/m1/s1", "smiles": "CC(=O)NCCOC(=O)[C@H](Oc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1" }, { "compound_id": 2124793, "pref_name": "NOREPINEPHRINE BITARTRATE", "inchikey": "WNPNNLQNNJQYFA-QRPNPIFTSA-N", "inchi": "InChI=1S/C8H11NO3.C4H6O6/c9-4-8(12)5-1-2-6(10)7(11)3-5;5-1(3(7)8)2(6)4(9)10/h1-3,8,10-12H,4,9H2;1-2,5-6H,(H,7,8)(H,9,10)/t8-;/m0./s1", "smiles": "NC[C@H](O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=O)O" }, { "compound_id": 2320065, "pref_name": "TAPRENEPAG ISOPROPYL", "inchikey": "NVPXUFQLKWKBHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H28N4O5S/c1-21(2)36-27(32)20-35-25-7-3-6-23(16-25)19-30(37(33,34)26-8-4-13-28-17-26)18-22-9-11-24(12-10-22)31-15-5-14-29-31/h3-17,21H,18-20H2,1-2H3", "smiles": "CC(C)OC(=O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)c1" }, { "compound_id": 2138348, "pref_name": "RITONAVIR_M5", "inchikey": "OMGKCSSVWSHTFS-VNNZRSTGSA-N", "inchi": "InChI=1S/C32H45N5O4S/c1-21(2)28(36-31(40)37(5)19-25-20-42-30(35-25)32(3,4)41)29(39)34-24(16-22-12-8-6-9-13-22)18-27(38)26(33)17-23-14-10-7-11-15-23/h6-15,20-21,24,26-28,38,41H,16-19,33H2,1-5H3,(H,34,39)(H,36,40)/t24-,26-,27-,28-/m0/s1", "smiles": "CC(C)[C@H](NC(=O)N(C)Cc1csc(C(C)(C)O)n1)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@@H](N)Cc1ccccc1" }, { "compound_id": 2127544, "pref_name": "NILOTINIB", "inchikey": "HHZIURLSWUIHRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)", "smiles": "Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1" }, { "compound_id": 2321999, "pref_name": "AXELOPRAN", "inchikey": "ATLYLVPZNWDJBW-KIHHCIJBSA-N", "inchi": "InChI=1S/C26H39N3O4/c27-25(32)20-8-4-7-19(13-20)21-14-22-9-10-23(15-21)29(22)12-11-28(26(33)24(31)17-30)16-18-5-2-1-3-6-18/h4,7-8,13,18,21-24,30-31H,1-3,5-6,9-12,14-17H2,(H2,27,32)/t21-,22+,23-,24-/m0/s1", "smiles": "NC(=O)c1cccc([C@@H]2C[C@@H]3CC[C@H](C2)N3CCN(CC2CCCCC2)C(=O)[C@@H](O)CO)c1" }, { "compound_id": 2130237, "pref_name": "LY377604", "inchikey": "RBSGUQYXRDKPAE-QFIPXVFZSA-N", "inchi": "InChI=1S/C31H32N4O4/c1-31(2,16-20-10-13-23(14-11-20)39-28-15-12-21(17-33-28)30(32)37)34-18-22(36)19-38-27-9-5-8-26-29(27)24-6-3-4-7-25(24)35-26/h3-15,17,22,34-36H,16,18-19H2,1-2H3,(H2,32,37)/t22-/m0/s1", "smiles": "CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12" }, { "compound_id": 2321778, "pref_name": "IRDABISANT", "inchikey": "XUKROCVZGZNGSI-CQSZACIVSA-N", "inchi": "InChI=1S/C18H23N3O2/c1-14-4-2-11-21(14)12-3-13-23-16-7-5-15(6-8-16)17-9-10-18(22)20-19-17/h5-10,14H,2-4,11-13H2,1H3,(H,20,22)/t14-/m1/s1", "smiles": "C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)[nH]n2)cc1" }, { "compound_id": 2132781, "pref_name": "SODIUM SULFATE", "inchikey": "RSIJVJUOQBWMIM-UHFFFAOYSA-L", "inchi": "InChI=1S/2Na.H2O4S.10H2O/c;;1-5(2,3)4;;;;;;;;;;/h;;(H2,1,2,3,4);10*1H2/q2*+1;;;;;;;;;;;/p-2", "smiles": "O.O.O.O.O.O.O.O.O.O.O=S(=O)([O-])[O-].[Na+].[Na+]" }, { "compound_id": 2138349, "pref_name": "OLANZAPINE_N-DESMETHYL-2-CARBOXY METABOLITE", "inchikey": "BPFRXWPQSFLCFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N4O2S/c21-16(22)13-9-10-14(20-7-5-17-6-8-20)18-11-3-1-2-4-12(11)19-15(10)23-13/h1-4,9,17,19H,5-8H2,(H,21,22)", "smiles": "O=C(O)c1cc2c(s1)Nc1ccccc1N=C2N1CCNCC1" }, { "compound_id": 2318641, "pref_name": "S-777469", "inchikey": "JIYXOJFSPOFZPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27FN2O4/c1-3-19-15(2)13-18(20(27)25-23(22(29)30)11-5-4-6-12-23)21(28)26(19)14-16-7-9-17(24)10-8-16/h7-10,13H,3-6,11-12,14H2,1-2H3,(H,25,27)(H,29,30)", "smiles": "CCc1c(C)cc(C(=O)NC2(C(=O)O)CCCCC2)c(=O)n1Cc1ccc(F)cc1" }, { "compound_id": 2127984, "pref_name": "RACLOPRIDE", "inchikey": "WAOQONBSWFLFPE-VIFPVBQESA-N", "inchi": "InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1", "smiles": "CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC" }, { "compound_id": 2319529, "pref_name": "SELGANTOLIMOD", "inchikey": "HTCJUBZBSJQWBW-CQSZACIVSA-N", "inchi": "InChI=1S/C14H20FN5O/c1-3-4-5-14(2,8-21)20-12-11-10(18-13(16)19-12)6-9(15)7-17-11/h6-7,21H,3-5,8H2,1-2H3,(H3,16,18,19,20)/t14-/m1/s1", "smiles": "CCCC[C@](C)(CO)Nc1nc(N)nc2cc(F)cnc12" }, { "compound_id": 2321985, "pref_name": "PIPENDOXIFENE", "inchikey": "JICOGKJOQXTAIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H32N2O3/c1-21-27-19-25(33)11-14-28(27)31(29(21)23-7-9-24(32)10-8-23)20-22-5-12-26(13-6-22)34-18-17-30-15-3-2-4-16-30/h5-14,19,32-33H,2-4,15-18,20H2,1H3", "smiles": "Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc12" }, { "compound_id": 2320505, "pref_name": "CILUPREVIR", "inchikey": "PJZPDFUUXKKDNB-KNINVFKUSA-N", "inchi": "InChI=1S/C40H50N6O8S/c1-23(2)41-38-43-32(22-55-38)31-19-34(28-16-15-26(52-3)17-30(28)42-31)53-27-18-33-35(47)45-40(37(49)50)20-24(40)11-7-5-4-6-8-14-29(36(48)46(33)21-27)44-39(51)54-25-12-9-10-13-25/h7,11,15-17,19,22-25,27,29,33H,4-6,8-10,12-14,18,20-21H2,1-3H3,(H,41,43)(H,44,51)(H,45,47)(H,49,50)/b11-7-/t24-,27-,29+,33+,40-/m1/s1", "smiles": "COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1" }, { "compound_id": 2124917, "pref_name": "PEMETREXED", "inchikey": "WBXPDJSOTKVWSJ-ZDUSSCGKSA-N", "inchi": "InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1", "smiles": "Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1" }, { "compound_id": 2321059, "pref_name": "MAVELERTINIB", "inchikey": "JYIUNVOCEFIUIU-GHMZBOCLSA-N", "inchi": "InChI=1S/C18H22FN9O2/c1-5-13(29)21-11-8-28(6-10(11)19)18-23-15(14-16(24-18)26(2)9-20-14)22-12-7-27(3)25-17(12)30-4/h5,7,9-11H,1,6,8H2,2-4H3,(H,21,29)(H,22,23,24)/t10-,11-/m1/s1", "smiles": "C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C)nc3OC)c3ncn(C)c3n2)C[C@H]1F" }, { "compound_id": 2125976, "pref_name": "BEZAFIBRATE", "inchikey": "IIBYAHWJQTYFKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)", "smiles": "CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O" }, { "compound_id": 2127511, "pref_name": "NEMONOXACIN", "inchikey": "AVPQPGFLVZTJOR-RYUDHWBXSA-N", "inchi": "InChI=1S/C20H25N3O4/c1-11-7-12(21)9-22(8-11)16-6-5-14-17(19(16)27-2)23(13-3-4-13)10-15(18(14)24)20(25)26/h5-6,10-13H,3-4,7-9,21H2,1-2H3,(H,25,26)/t11-,12-/m0/s1", "smiles": "COc1c(N2C[C@@H](C)C[C@H](N)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12" }, { "compound_id": 2138047, "pref_name": "ALPHA-AMINO-DIPHENYLACETIC ACID", "inchikey": "YBONNYNNFBAKLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO2/c15-14(13(16)17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,15H2,(H,16,17)", "smiles": "NC(C(=O)O)(c1ccccc1)c1ccccc1" }, { "compound_id": 2126945, "pref_name": "HYDROXYZINE", "inchikey": "ZQDWXGKKHFNSQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2", "smiles": "OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1" }, { "compound_id": 2324083, "pref_name": "DIETHYLPROPION", "inchikey": "XXEPPPIWZFICOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3", "smiles": "CCN(CC)C(C)C(=O)c1ccccc1" }, { "compound_id": 2126550, "pref_name": "ELACYTARABINE", "inchikey": "FLFGNMFWNBOBGE-FNNZEKJRSA-N", "inchi": "InChI=1S/C27H45N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(31)35-20-21-24(32)25(33)26(36-21)30-19-18-22(28)29-27(30)34/h9-10,18-19,21,24-26,32-33H,2-8,11-17,20H2,1H3,(H2,28,29,34)/b10-9+/t21-,24-,25+,26-/m1/s1", "smiles": "CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O" }, { "compound_id": 2320840, "pref_name": "CLOTHIAPINE", "inchikey": "KAAZGXDPUNNEFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClN3S/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3", "smiles": "CN1CCN(C2=Nc3ccccc3Sc3ccc(Cl)cc32)CC1" }, { "compound_id": 2125435, "pref_name": "TETRACAINE HYDROCHLORIDE", "inchikey": "PPWHTZKZQNXVAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24N2O2.ClH/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3;/h6-9,16H,4-5,10-12H2,1-3H3;1H", "smiles": "CCCCNc1ccc(C(=O)OCCN(C)C)cc1.Cl" }, { "compound_id": 2122884, "pref_name": "ADEFOVIR DIPIVOXIL", "inchikey": "WOZSCQDILHKSGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H32N5O8P/c1-19(2,3)17(26)30-11-32-34(28,33-12-31-18(27)20(4,5)6)13-29-8-7-25-10-24-14-15(21)22-9-23-16(14)25/h9-10H,7-8,11-13H2,1-6H3,(H2,21,22,23)", "smiles": "CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C" }, { "compound_id": 2124009, "pref_name": "FLUDROCORTISONE ACETATE", "inchikey": "SYWHXTATXSMDSB-GSLJADNHSA-N", "inchi": "InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1", "smiles": "CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C" }, { "compound_id": 2127041, "pref_name": "IODINE", "inchikey": "PNDPGZBMCMUPRI-UHFFFAOYSA-N", "inchi": "InChI=1S/I2/c1-2", "smiles": "II" }, { "compound_id": 2321557, "pref_name": "CEP-32496", "inchikey": "DKNUPRMJNUQNHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22F3N5O5/c1-23(2,24(25,26)27)19-11-20(32-37-19)31-22(33)30-13-6-5-7-14(8-13)36-21-15-9-17(34-3)18(35-4)10-16(15)28-12-29-21/h5-12H,1-4H3,(H2,30,31,32,33)", "smiles": "COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC" }, { "compound_id": 2122887, "pref_name": "AFAMELANOTIDE", "inchikey": "UAHFGYDRQSXQEB-LEBBXHLNSA-N", "inchi": "InChI=1S/C78H111N21O19/c1-5-6-19-52(91-75(116)61(41-101)97-72(113)57(34-46-24-26-49(103)27-25-46)94-74(115)60(40-100)88-44(4)102)68(109)92-54(28-29-64(105)106)70(111)96-59(36-48-38-83-42-87-48)73(114)93-56(33-45-16-8-7-9-17-45)71(112)90-53(22-14-31-84-78(81)82)69(110)95-58(35-47-37-85-51-20-11-10-18-50(47)51)67(108)86-39-63(104)89-55(21-12-13-30-79)77(118)99-32-15-23-62(99)76(117)98-65(43(2)3)66(80)107/h7-11,16-18,20,24-27,37-38,42-43,52-62,65,85,100-101,103H,5-6,12-15,19,21-23,28-36,39-41,79H2,1-4H3,(H2,80,107)(H,83,87)(H,86,108)(H,88,102)(H,89,104)(H,90,112)(H,91,116)(H,92,109)(H,93,114)(H,94,115)(H,95,110)(H,96,111)(H,97,113)(H,98,117)(H,105,106)(H4,81,82,84)/t52-,53-,54-,55-,56+,57-,58-,59-,60-,61-,62-,65-/m0/s1", "smiles": "CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C" }, { "compound_id": 2126256, "pref_name": "CINACALCET", "inchikey": "VDHAWDNDOKGFTD-MRXNPFEDSA-N", "inchi": "InChI=1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/t16-/m1/s1", "smiles": "C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12" }, { "compound_id": 2124593, "pref_name": "MERCAPTOPURINE", "inchikey": "GLVAUDGFNGKCSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)", "smiles": "Sc1ncnc2nc[nH]c12" }, { "compound_id": 2127711, "pref_name": "PCI-27483", "inchikey": "WDJHHCAKBRKCLW-IBGZPJMESA-N", "inchi": 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"InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2", "smiles": "ClCC(Cl)Cl" }, { "compound_id": 2138106, "pref_name": "THIOGUANISINE TRIPHOSPHATE", "inchikey": "QENYANNAQSWPLM-UUOKFMHZSA-N", "inchi": "InChI=1S/C10H16N5O13P3S/c11-10-13-7-4(8(32)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-3,5-6,9,16-17H,1H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,32)/t3-,5-,6-,9-/m1/s1", "smiles": "Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=S)[nH]1" }, { "compound_id": 2125840, "pref_name": "ARIMOCLOMOL", "inchikey": "SGEIEGAXKLMUIZ-XUVDNFPMSA-N", "inchi": "InChI=1S/C14H20ClN3O3/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17/h4-5,8-9,13,19H,1-3,6-7,10-11H2/b16-14-/t13-/m1/s1", "smiles": "[O-][n+]1cccc(/C(Cl)=N/OC[C@H](O)CN2CCCCC2)c1" }, { "compound_id": 2123633, "pref_name": "DESOXYCORTICOSTERONE PIVALATE", "inchikey": "VVOIQBFMTVCINR-WWMZEODYSA-N", "inchi": "InChI=1S/C26H38O4/c1-24(2,3)23(29)30-15-22(28)21-9-8-19-18-7-6-16-14-17(27)10-12-25(16,4)20(18)11-13-26(19,21)5/h14,18-21H,6-13,15H2,1-5H3/t18-,19-,20-,21+,25-,26-/m0/s1", "smiles": "CC(C)(C)C(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C" }, { "compound_id": 2322100, "pref_name": "POTASSIUM BITARTRATE", "inchikey": "KYKNRZGSIGMXFH-ZVGUSBNCSA-M", "inchi": "InChI=1S/C4H6O6.K/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);/q;+1/p-1/t1-,2-;/m1./s1", "smiles": "O=C([O-])[C@H](O)[C@@H](O)C(=O)O.[K+]" }, { "compound_id": 2321553, "pref_name": "SEPANTRONIUM", "inchikey": "OTSOOHRUMBRSHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19N4O3/c1-13-23(9-10-27-2)17-18(24(13)12-14-11-21-7-8-22-14)20(26)16-6-4-3-5-15(16)19(17)25/h3-8,11H,9-10,12H2,1-2H3/q+1", "smiles": "COCC[n+]1c2c(n(Cc3cnccn3)c1C)C(=O)c1ccccc1C2=O" }, { "compound_id": 2124933, "pref_name": "PENTAMIDINE ISETHIONATE", "inchikey": "NYRHYBFMOOPIRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N4O2.C2H6O4S/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23;3-1-2-7(4,5)6/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23);3H,1-2H2,(H,4,5,6)", "smiles": "N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO" }, { "compound_id": 2126347, "pref_name": "CROMOLYN", "inchikey": "IMZMKUWMOSJXDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)", "smiles": "O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1" }, { "compound_id": 2125957, "pref_name": "BEPOTASTINE", "inchikey": "YWGDOWXRIALTES-NRFANRHFSA-N", "inchi": "InChI=1S/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)/t21-/m0/s1", "smiles": "O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1" }, { "compound_id": 2324391, "pref_name": "DEZOCINE", "inchikey": "VTMVHDZWSFQSQP-VBNZEHGJSA-N", "inchi": "InChI=1S/C16H23NO/c1-16-8-4-2-3-5-12(15(16)17)9-11-6-7-13(18)10-14(11)16/h6-7,10,12,15,18H,2-5,8-9,17H2,1H3/t12-,15-,16+/m0/s1", "smiles": "C[C@@]12CCCCC[C@@H](Cc3ccc(O)cc31)[C@@H]2N" }, { "compound_id": 2125342, "pref_name": "SUPROFEN", "inchikey": "MDKGKXOCJGEUJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O3S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2-9H,1H3,(H,16,17)", "smiles": "CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1" }, { "compound_id": 2318735, "pref_name": "GSK-2018682", "inchikey": "NFIGDBFIDKDNIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21ClN4O4/c1-13(2)30-22-17(23)11-14(12-24-22)21-25-20(26-31-21)16-5-3-6-18-15(16)8-10-27(18)9-4-7-19(28)29/h3,5-6,8,10-13H,4,7,9H2,1-2H3,(H,28,29)", "smiles": "CC(C)Oc1ncc(-c2nc(-c3cccc4c3ccn4CCCC(=O)O)no2)cc1Cl" }, { "compound_id": 2125765, "pref_name": "AMDOXOVIR", "inchikey": "RLAHNGKRJJEIJL-RFZPGFLSSA-N", "inchi": "InChI=1S/C9H12N6O3/c10-7-6-8(14-9(11)13-7)15(3-12-6)4-2-17-5(1-16)18-4/h3-5,16H,1-2H2,(H4,10,11,13,14)/t4-,5-/m1/s1", "smiles": "Nc1nc(N)c2ncn([C@H]3CO[C@@H](CO)O3)c2n1" }, { "compound_id": 2128233, "pref_name": "SODIUM HYPOCHLORITE", "inchikey": "SUKJFIGYRHOWBL-UHFFFAOYSA-N", "inchi": "InChI=1S/ClO.Na/c1-2;/q-1;+1", "smiles": "[Na+].[O-]Cl" }, { "compound_id": 2123941, "pref_name": "ETIDRONATE DISODIUM", "inchikey": "GWBBVOVXJZATQQ-UHFFFAOYSA-L", "inchi": "InChI=1S/C2H8O7P2.2Na/c1-2(3,10(4,5)6)11(7,8)9;;/h3H,1H3,(H2,4,5,6)(H2,7,8,9);;/q;2*+1/p-2", "smiles": "CC(O)(P(=O)([O-])O)P(=O)([O-])O.[Na+].[Na+]" }, { "compound_id": 2320641, "pref_name": "NONABINE", "inchikey": "YHUDSHIRWOVVCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H33NO2/c1-6-7-8-9-17(2)18(3)20-14-22(27)24-21(19-10-12-26-13-11-19)16-25(4,5)28-23(24)15-20/h10-18,27H,6-9H2,1-5H3", "smiles": "CCCCCC(C)C(C)c1cc(O)c2c(c1)OC(C)(C)C=C2c1ccncc1" }, { "compound_id": 2125543, "pref_name": "TRIPROLIDINE HYDROCHLORIDE", "inchikey": "CUZMOIXUFHOLLN-UMVVUDSKSA-N", "inchi": "InChI=1S/C19H22N2.ClH.H2O/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21;;/h2-3,6-12H,4-5,13-15H2,1H3;1H;1H2/b18-11+;;", "smiles": "Cc1ccc(/C(=C\\CN2CCCC2)c2ccccn2)cc1.Cl.O" }, { "compound_id": 2129157, "pref_name": "TOCOPHEROL ACETATE", "inchikey": "ZAKOWWREFLAJOT-CEFNRUSXSA-N", "inchi": "InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1", "smiles": "CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2" }, { "compound_id": 2322016, "pref_name": "TEPOTINIB HYDROCHLORIDE", "inchikey": "KZVOMLRKFJUTLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H28N6O2.ClH.H2O/c1-34-12-10-21(11-13-34)20-37-26-17-31-29(32-18-26)25-7-3-5-23(15-25)19-35-28(36)9-8-27(33-35)24-6-2-4-22(14-24)16-30;;/h2-9,14-15,17-18,21H,10-13,19-20H2,1H3;1H;1H2", "smiles": "CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1.Cl.O" }, { "compound_id": 2133195, "pref_name": "CLOPIDOGREL", "inchikey": "GKTWGGQPFAXNFI-HNNXBMFYSA-N", "inchi": "InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1", "smiles": "COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1" }, { "compound_id": 2123212, "pref_name": "BITOLTEROL MESYLATE", "inchikey": "HODFCFXCOMKRCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H31NO5.CH4O3S/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21;1-5(2,3)4/h6-16,23,29-30H,17H2,1-5H3;1H3,(H,2,3,4)", "smiles": "CS(=O)(=O)O.Cc1ccc(C(=O)Oc2ccc(C(O)CNC(C)(C)C)cc2OC(=O)c2ccc(C)cc2)cc1" }, { "compound_id": 2125623, "pref_name": "ZILEUTON", "inchikey": "MWLSOWXNZPKENC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14)", "smiles": "CC(c1cc2ccccc2s1)N(O)C(N)=O" }, { "compound_id": 2322067, "pref_name": "RONEPARSTAT", "inchikey": "YUQCJZVVMQZBFE-JPUFUMQZSA-N", "inchi": "InChI=1S/C28H46N2O26S/c1-7(35)29-13-16(39)15(38)9(3-31)49-27(13)54-21-18(41)22(56-57(46,47)48)28(55-23(21)25(44)45)53-19-10(4-32)50-26(14(17(19)40)30-8(2)36)51-11(5-33)20(24(42)43)52-12(37)6-34/h9-23,26-28,31-34,37-41H,3-6H2,1-2H3,(H,29,35)(H,30,36)(H,42,43)(H,44,45)(H,46,47,48)/t9-,10-,11+,12+,13-,14-,15-,16-,17-,18+,19-,20?,21+,22-,23?,26-,27-,28-/m1/s1", "smiles": "CC(=O)N[C@H]1[C@@H](O[C@@H]2C(C(=O)O)O[C@@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H](CO)C(O[C@H](O)CO)C(=O)O)[C@H](NC(C)=O)[C@H]3O)[C@H](OS(=O)(=O)O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O" }, { "compound_id": 2319265, "pref_name": "SEL-120", "inchikey": "FSBMCTDYWXIBLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18Br2N4/c1-9-11(16)12(17)10-3-2-6-21-14(10)13(9)19-15(21)20-7-4-18-5-8-20/h18H,2-8H2,1H3", "smiles": "Cc1c(Br)c(Br)c2c3c1nc(N1CCNCC1)n3CCC2" }, { "compound_id": 2130057, "pref_name": "RALFINAMIDE", "inchikey": "BHJIBOFHEFDSAU-LBPRGKRZSA-N", "inchi": "InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-6-8-15(9-7-13)22-11-14-4-2-3-5-16(14)18/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1", "smiles": "C[C@H](NCc1ccc(OCc2ccccc2F)cc1)C(N)=O" }, { "compound_id": 2321281, "pref_name": "UNDECANOATE", "inchikey": "ZDPHROOEEOARMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)", "smiles": "CCCCCCCCCCC(=O)O" }, { "compound_id": 2126878, "pref_name": "GONADORELIN", "inchikey": "XLXSAKCOAKORKW-AQJXLSMYSA-N", "inchi": "InChI=1S/C55H75N17O13/c1-29(2)19-38(49(80)67-37(9-5-17-60-55(57)58)54(85)72-18-6-10-43(72)53(84)62-25-44(56)75)66-46(77)26-63-47(78)39(20-30-11-13-33(74)14-12-30)68-52(83)42(27-73)71-50(81)40(21-31-23-61-35-8-4-3-7-34(31)35)69-51(82)41(22-32-24-59-28-64-32)70-48(79)36-15-16-45(76)65-36/h3-4,7-8,11-14,23-24,28-29,36-43,61,73-74H,5-6,9-10,15-22,25-27H2,1-2H3,(H2,56,75)(H,59,64)(H,62,84)(H,63,78)(H,65,76)(H,66,77)(H,67,80)(H,68,83)(H,69,82)(H,70,79)(H,71,81)(H4,57,58,60)/t36-,37-,38-,39-,40-,41-,42-,43-/m0/s1", "smiles": "CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O" }, { "compound_id": 2125889, "pref_name": "AVL-3288", "inchikey": "VMAKIACTLSBBIY-BOPFTXTBSA-N", "inchi": "InChI=1S/C19H15Cl2N3O2/c1-12-10-18(26-24-12)17(11-22-15-6-2-13(20)3-7-15)19(25)23-16-8-4-14(21)5-9-16/h2-11,22H,1H3,(H,23,25)/b17-11-", "smiles": "Cc1cc(/C(=C/Nc2ccc(Cl)cc2)C(=O)Nc2ccc(Cl)cc2)on1" }, { "compound_id": 2319154, "pref_name": "TALAPORFIN", "inchikey": "VSEIDZLLWQQJGK-WSUYNKMOSA-N", "inchi": "InChI=1S/C38H41N5O9/c1-7-20-16(3)24-12-26-18(5)22(9-10-32(45)46)35(42-26)23(11-31(44)41-30(37(49)50)15-33(47)48)36-34(38(51)52)19(6)27(43-36)14-29-21(8-2)17(4)25(40-29)13-28(20)39-24/h7,12-14,18,22,30,39,43H,1,8-11,15H2,2-6H3,(H,41,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)/b24-12-,25-13-,26-12-,27-14-,28-13-,29-14-,35-23-,36-23-/t18-,22-,30-/m0/s1", "smiles": "C=Cc1c(C)c2cc3nc(c(CC(=O)N[C@@H](CC(=O)O)C(=O)O)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C" }, { "compound_id": 2126027, "pref_name": "BMS-817399", "inchikey": "GTDPZONCGOCXOD-JPYJTQIMSA-N", "inchi": "InChI=1S/C23H36ClN3O4/c1-15(2)18(26-20(29)25-13-22(5,6)30)19(28)27-12-11-23(31,21(3,4)14-27)16-7-9-17(24)10-8-16/h7-10,15,18,30-31H,11-14H2,1-6H3,(H2,25,26,29)/t18-,23+/m1/s1", "smiles": "CC(C)[C@@H](NC(=O)NCC(C)(C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1" }, { "compound_id": 2123239, "pref_name": "BROMPHENIRAMINE MALEATE", "inchikey": "SRGKFVAASLQVBO-BTJKTKAUSA-N", "inchi": "InChI=1S/C16H19BrN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-", "smiles": "CN(C)CCC(c1ccc(Br)cc1)c1ccccn1.O=C(O)/C=C\\C(=O)O" }, { "compound_id": 2123313, "pref_name": "CANGRELOR", "inchikey": "PAEBIVWUMLRPSK-IDTAVKCVSA-N", "inchi": "InChI=1S/C17H25Cl2F3N5O12P3S2/c1-43-5-3-23-12-9-13(26-15(25-12)44-4-2-16(20,21)22)27(7-24-9)14-11(29)10(28)8(38-14)6-37-42(35,36)39-41(33,34)17(18,19)40(30,31)32/h7-8,10-11,14,28-29H,2-6H2,1H3,(H,33,34)(H,35,36)(H,23,25,26)(H2,30,31,32)/t8-,10-,11-,14-/m1/s1", "smiles": "CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]1O" }, { "compound_id": 2128188, "pref_name": "SEVITERONEL", "inchikey": "ZBRAJOQFSNYJMF-SFHVURJKSA-N", "inchi": "InChI=1S/C18H17F4N3O3/c1-9(2)18(26,15-8-23-25-24-15)12-4-3-10-6-13(27-16(19)20)14(28-17(21)22)7-11(10)5-12/h3-9,16-17,26H,1-2H3,(H,23,24,25)/t18-/m0/s1", "smiles": "CC(C)[C@](O)(c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1)c1c[nH]nn1" }, { "compound_id": 2128366, "pref_name": "TARLOXOTINIB BROMIDE", "inchikey": "WAKIMVYUBWMMHJ-FXRZFVDSSA-N", "inchi": "InChI=1S/C24H23BrClN9O3.BrH/c1-33-14-30-24(34(37)38)20(33)12-35(2,3)8-4-5-22(36)32-21-10-16-19(11-27-21)28-13-29-23(16)31-15-6-7-18(26)17(25)9-15;/h4-7,9-11,13-14H,8,12H2,1-3H3,(H-,27,28,29,31,32,36);1H/b5-4+;", "smiles": "Cn1cnc([N+](=O)[O-])c1C[N+](C)(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(Cl)c(Br)c3)ncnc2cn1.[Br-]" }, { "compound_id": 2324642, "pref_name": "CLESACOSTAT", "inchikey": "LXZMHBHEXAELHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H30N4O5/c1-17(2)32-25-21(16-29-32)14-28(15-23(25)33)8-10-31(11-9-28)26(34)20-12-22(30-24(13-20)37-3)18-4-6-19(7-5-18)27(35)36/h4-7,12-13,16-17H,8-11,14-15H2,1-3H3,(H,35,36)", "smiles": "COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(cnn2C(C)C)C3)cc(-c2ccc(C(=O)O)cc2)n1" }, { "compound_id": 2319830, "pref_name": "DITHIAZANINE", "inchikey": "FYXWDSGGZAMYFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23N2S2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-17H,3-4H2,1-2H3/q+1", "smiles": "CCN1C(=CC=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21" }, { "compound_id": 2124484, "pref_name": "LIDOCAINE", "inchikey": "NNJVILVZKWQKPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)", "smiles": "CCN(CC)CC(=O)Nc1c(C)cccc1C" }, { "compound_id": 2324079, "pref_name": "PROPARACAINE", "inchikey": "KCLANYCVBBTKTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26N2O3/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3", "smiles": "CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N" }, { "compound_id": 2324345, "pref_name": "RIVOCERANIB", "inchikey": "WPEWQEMJFLWMLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23N5O/c25-17-24(11-1-2-12-24)19-5-7-20(8-6-19)29-23(30)21-4-3-13-27-22(21)28-16-18-9-14-26-15-10-18/h3-10,13-15H,1-2,11-12,16H2,(H,27,28)(H,29,30)", "smiles": "N#CC1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CCCC1" }, { "compound_id": 2123399, "pref_name": "CHLORAMPHENICOL", "inchikey": "WIIZWVCIJKGZOK-RKDXNWHRSA-N", "inchi": "InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1", "smiles": "O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl" }, { "compound_id": 2318569, "pref_name": "OROTIC ACID", "inchikey": "PXQPEWDEAKTCGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)", "smiles": "O=C(O)c1cc(=O)[nH]c(=O)[nH]1" }, { "compound_id": 2128479, "pref_name": "TIRASEMTIV", "inchikey": "RSQGZEAXODVTOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N4O/c1-4-8-7-13-10-11(14-8)16(12(17)15-10)9(5-2)6-3/h1,7,9H,5-6H2,2-3H3,(H,13,15,17)", "smiles": "C#Cc1cnc2nc(O)n(C(CC)CC)c2n1" }, { "compound_id": 2320295, "pref_name": "ATECEGATRAN METOXIL", "inchikey": "XSNMGLZVFNDDPW-ZWKOTPCHSA-N", "inchi": "InChI=1S/C22H23ClF2N4O5/c1-33-28-19(26)13-4-2-12(3-5-13)11-27-20(31)17-6-7-29(17)21(32)18(30)14-8-15(23)10-16(9-14)34-22(24)25/h2-5,8-10,17-18,22,30H,6-7,11H2,1H3,(H2,26,28)(H,27,31)/t17-,18+/m0/s1", "smiles": "CONC(=N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](O)c2cc(Cl)cc(OC(F)F)c2)cc1" }, { "compound_id": 2319962, "pref_name": "CANRENOATE POTASSIUM", "inchikey": "JTZQCHFUGHIPDF-RYVBEKKQSA-M", "inchi": "InChI=1S/C22H30O4.K/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25;/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25);/q;+1/p-1/t16-,17+,18+,20+,21+,22-;/m1./s1", "smiles": "C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)CCC(=O)[O-].[K+]" }, { "compound_id": 2319582, "pref_name": "IRSOGLADINE", "inchikey": "ATCGGEJZONJOCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7Cl2N5/c10-4-1-2-6(11)5(3-4)7-14-8(12)16-9(13)15-7/h1-3H,(H4,12,13,14,15,16)", "smiles": "Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1" }, { "compound_id": 2319960, "pref_name": "TASIDOTIN HYDROCHLORIDE", "inchikey": "OOKIODJYZSVHDO-QMYFOHRPSA-N", "inchi": "InChI=1S/C32H58N6O5.ClH/c1-19(2)24(33-28(40)25(20(3)4)35(10)11)30(42)36(12)26(21(5)6)31(43)38-18-14-16-23(38)29(41)37-17-13-15-22(37)27(39)34-32(7,8)9;/h19-26H,13-18H2,1-12H3,(H,33,40)(H,34,39);1H/t22-,23-,24-,25-,26-;/m0./s1", "smiles": "CC(C)[C@H](NC(=O)[C@H](C(C)C)N(C)C)C(=O)N(C)[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NC(C)(C)C)C(C)C.Cl" }, { "compound_id": 2322126, "pref_name": "ASPARTIC ACID", "inchikey": "CKLJMWTZIZZHCS-REOHCLBHSA-N", "inchi": "InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1", "smiles": "N[C@@H](CC(=O)O)C(=O)O" }, { "compound_id": 2125969, "pref_name": "BETAXOLOL", "inchikey": "NWIUTZDMDHAVTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3", "smiles": "CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1" }, { "compound_id": 2321224, "pref_name": "MISONIDAZOLE", "inchikey": "OBBCSXFCDPPXOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11N3O4/c1-14-5-6(11)4-9-3-2-8-7(9)10(12)13/h2-3,6,11H,4-5H2,1H3", "smiles": "COCC(O)Cn1ccnc1[N+](=O)[O-]" }, { "compound_id": 2128105, "pref_name": "RUCAPARIB", "inchikey": "HMABYWSNWIZPAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)", "smiles": "CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1" }, { "compound_id": 2138273, "pref_name": "1 ALPHA,24R,25-TRIHYDROXYLCHOLECALCIFEROL", "inchikey": "WFZKUWGUJVKMHC-UKBUZQLGSA-N", "inchi": "InChI=1S/C27H44O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-25,28-31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,25-,27-/m1/s1", "smiles": "C=C1/C(=C\\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@@H](O)C(C)(C)O)C[C@@H](O)C[C@@H]1O" }, { "compound_id": 2137930, "pref_name": "NICOTINE-DELTA 1'[5']-IMINIUM ION", "inchikey": "GTQXYYYOJZZJHL-JTQLQIEISA-N", "inchi": "InChI=1S/C10H13N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6-8,10H,3,5H2,1H3/q+1/t10-/m0/s1", "smiles": "C[N+]1=CCC[C@H]1c1cccnc1" }, { "compound_id": 2138186, "pref_name": "CYCLOSPORINE_M10", "inchikey": "FHFDDWFOTNDTNQ-LBKIHLNRSA-N", "inchi": "InChI=1S/C62H111N11O14/c1-25-27-28-38(11)50(75)49-54(79)65-41(26-2)56(81)67(18)33-46(74)68(19)44(31-61(14,15)86)53(78)66-47(36(7)8)59(84)69(20)42(29-34(3)4)52(77)63-39(12)51(76)64-40(13)55(80)71(22)45(32-62(16,17)87)58(83)70(21)43(30-35(5)6)57(82)72(23)48(37(9)10)60(85)73(49)24/h25,27,34-45,47-50,75,86-87H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t38-,39+,40-,41+,42+,43+,44+,45+,47+,48+,49+,50-/m1/s1", "smiles": "C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)(C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)(C)O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C" }, { "compound_id": 2131069, "pref_name": "SERTRALINE", "inchikey": "VGKDLMBJGBXTGI-SJCJKPOMSA-N", "inchi": "InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1", "smiles": "CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21" }, { "compound_id": 2137844, "pref_name": "DI-IODOTYROSINE", "inchikey": "NYPYHUZRZVSYKL-ZETCQYMHSA-N", "inchi": "InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1", "smiles": "N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O" }, { "compound_id": 2126655, "pref_name": "ETIFOXINE", "inchikey": "IBYCYJFUEJQSMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20)", "smiles": "CCNC1=Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1" }, { "compound_id": 2320399, "pref_name": "DIACETYLMORPHINE HYDROCHLORIDE", "inchikey": "FZJYQGFGNHGSFX-PVQKIFDLSA-N", "inchi": "InChI=1S/C21H23NO5.ClH/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20;/h4-7,14-15,17,20H,8-10H2,1-3H3;1H/t14-,15+,17-,20-,21-;/m0./s1", "smiles": "CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314.Cl" }, { "compound_id": 2124259, "pref_name": "IMIPRAMINE PAMOATE", "inchikey": "BPQZYOJIXDMZSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16O6.2C19H24N2/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;2*1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2*3-6,8-11H,7,12-15H2,1-2H3", "smiles": "CN(C)CCCN1c2ccccc2CCc2ccccc21.CN(C)CCCN1c2ccccc2CCc2ccccc21.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O" }, { "compound_id": 2128284, "pref_name": "STRONTIUM CHLORIDE", "inchikey": "AHBGXTDRMVNFER-UHFFFAOYSA-L", "inchi": "InChI=1S/2ClH.Sr/h2*1H;/q;;+2/p-2", "smiles": "[Cl-].[Cl-].[Sr+2]" }, { "compound_id": 2128238, "pref_name": "SODIUM PHOSPHATE", "inchikey": "BNIILDVGGAEEIG-UHFFFAOYSA-L", "inchi": "InChI=1S/2Na.H3O4P/c;;1-5(2,3)4/h;;(H3,1,2,3,4)/q2*+1;/p-2", "smiles": "O=P([O-])([O-])O.[Na+].[Na+]" }, { "compound_id": 2324304, "pref_name": "CARBOPROST TROMETHAMINE", "inchikey": "UMMADZJLZAPZAW-XOWPVRJPSA-N", "inchi": "InChI=1S/C21H36O5.C4H11NO3/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25;5-4(1-6,2-7)3-8/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25);6-8H,1-3,5H2/b7-5-,14-12+;/t16-,17-,18+,19-,21+;/m1./s1", "smiles": "CCCCC[C@](C)(O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\\CCCC(=O)O.NC(CO)(CO)CO" }, { "compound_id": 2320448, "pref_name": "SPIRAPRIL", "inchikey": "HRWCVUIFMSZDJS-SZMVWBNQSA-N", "inchi": "InChI=1S/C22H30N2O5S2/c1-3-29-21(28)17(10-9-16-7-5-4-6-8-16)23-15(2)19(25)24-14-22(30-11-12-31-22)13-18(24)20(26)27/h4-8,15,17-18,23H,3,9-14H2,1-2H3,(H,26,27)/t15-,17-,18-/m0/s1", "smiles": "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2" }, { "compound_id": 2124642, "pref_name": "METHYLERGONOVINE MALEATE", "inchikey": "NOFOWWRHEPHDCY-DAUURJMHSA-N", "inchi": "InChI=1S/C20H25N3O2.C4H4O4/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13;5-3(6)1-2-4(7)8/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25);1-2H,(H,5,6)(H,7,8)/b;2-1-/t13-,14+,18-;/m1./s1", "smiles": "CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.O=C(O)/C=C\\C(=O)O" }, { "compound_id": 2321726, "pref_name": "DEOXYANDROGRAPHOLIDE", "inchikey": "GVRNTWSGBWPJGS-YSDSKTICSA-N", "inchi": "InChI=1S/C20H30O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h9,15-17,21-22H,1,4-8,10-12H2,2-3H3/t15-,16+,17-,19+,20+/m1/s1", "smiles": "C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CCC1=CCOC1=O" }, { "compound_id": 2127355, "pref_name": "MGB-BP-3", "inchikey": "OEKXCVYZBVOWBR-BQYQJAHWSA-N", "inchi": "InChI=1S/C36H37N7O4/c1-41-24-30(20-32(41)35(45)37-13-14-43-15-17-47-18-16-43)40-36(46)33-21-29(23-42(33)2)39-34(44)27-11-9-25(10-12-27)7-8-26-19-28-5-3-4-6-31(28)38-22-26/h3-12,19-24H,13-18H2,1-2H3,(H,37,45)(H,39,44)(H,40,46)/b8-7+", "smiles": "Cn1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cnc5ccccc5c4)cc3)cn2C)cc1C(=O)NCCN1CCOCC1" }, { "compound_id": 2128313, "pref_name": "SUVN-D4010", "inchikey": "DWTFBJGTRBMHPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H29N5O2/c1-15(2)26-18-8-5-4-7-17(18)19(24-26)21-23-22-20(28-21)16-9-12-25(13-10-16)11-6-14-27-3/h4-5,7-8,15-16H,6,9-14H2,1-3H3", "smiles": "COCCCN1CCC(c2nnc(-c3nn(C(C)C)c4ccccc34)o2)CC1" }, { "compound_id": 2138258, "pref_name": "LACTAM DERIVAIVE", "inchikey": "FRGMIAQDVHDWPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25NO2/c23-20-14-7-8-16-22(20)17-9-15-21(24,18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-6,10-13,24H,7-9,14-17H2", "smiles": "O=C1CCCCN1CCCC(O)(c1ccccc1)c1ccccc1" }, { "compound_id": 2133500, "pref_name": "LAROPIPRANT", "inchikey": "NXFFJDQHYLNEJK-CYBMUJFWSA-N", "inchi": "InChI=1S/C21H19ClFNO4S/c1-29(27,28)18-10-15(23)9-17-16-7-4-13(8-19(25)26)20(16)24(21(17)18)11-12-2-5-14(22)6-3-12/h2-3,5-6,9-10,13H,4,7-8,11H2,1H3,(H,25,26)/t13-/m1/s1", "smiles": "CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3" }, { "compound_id": 2125099, "pref_name": "PYRIDOXINE HYDROCHLORIDE", "inchikey": "ZUFQODAHGAHPFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO3.ClH/c1-5-8(12)7(4-11)6(3-10)2-9-5;/h2,10-12H,3-4H2,1H3;1H", "smiles": "Cc1ncc(CO)c(CO)c1O.Cl" }, { "compound_id": 2123847, "pref_name": "EPLERENONE", "inchikey": "JUKPWJGBANNWMW-VWBFHTRKSA-N", "inchi": "InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1", "smiles": "COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13" }, { "compound_id": 2125334, "pref_name": "SULFOXONE SODIUM", "inchikey": "AZBNFLZFSZDPQF-UHFFFAOYSA-L", "inchi": "InChI=1S/C14H16N2O6S3.2Na/c17-23(18)9-15-11-1-5-13(6-2-11)25(21,22)14-7-3-12(4-8-14)16-10-24(19)20;;/h1-8,15-16H,9-10H2,(H,17,18)(H,19,20);;/q;2*+1/p-2", "smiles": "O=S([O-])CNc1ccc(S(=O)(=O)c2ccc(NCS(=O)[O-])cc2)cc1.[Na+].[Na+]" }, { "compound_id": 2131644, "pref_name": "L-NAME", "inchikey": "KCWZGJVSDFYRIX-YFKPBYRVSA-N", "inchi": "InChI=1S/C7H15N5O4/c1-16-6(13)5(8)3-2-4-10-7(9)11-12(14)15/h5H,2-4,8H2,1H3,(H3,9,10,11)/t5-/m0/s1", "smiles": "COC(=O)[C@@H](N)CCCNC(=N)N[N+](=O)[O-]" }, { "compound_id": 2324244, "pref_name": "DBPR-108", "inchikey": "VQKSCYBKUIDZEI-STQMWFEESA-N", "inchi": "InChI=1S/C16H25FN4O2/c1-16(2,8-14(22)20-5-3-4-6-20)19-10-15(23)21-11-12(17)7-13(21)9-18/h12-13,19H,3-8,10-11H2,1-2H3/t12-,13-/m0/s1", "smiles": "CC(C)(CC(=O)N1CCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N" }, { "compound_id": 2127522, "pref_name": "NERIDRONIC ACID", "inchikey": "PUUSSSIBPPTKTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H17NO7P2/c7-5-3-1-2-4-6(8,15(9,10)11)16(12,13)14/h8H,1-5,7H2,(H2,9,10,11)(H2,12,13,14)", "smiles": "NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O" }, { "compound_id": 2319086, "pref_name": "IODOCHOLESTEROL", "inchikey": "FIOAEFCJGZJUPW-FTLVODPJSA-N", "inchi": "InChI=1S/C27H45IO/c1-18(2)6-5-7-19(3)23-10-11-24-22-9-8-20-16-21(29)12-15-27(20,17-28)25(22)13-14-26(23,24)4/h8,18-19,21-25,29H,5-7,9-17H2,1-4H3/t19-,21+,22+,23-,24+,25+,26-,27-/m1/s1", "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(CI)[C@H]3CC[C@@]21C" }, { "compound_id": 2319744, "pref_name": "MITAPIVAT", "inchikey": "XAYGBKHKBBXDAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26N4O3S/c29-24(28-15-13-27(14-16-28)17-18-6-7-18)20-8-10-21(11-9-20)26-32(30,31)22-5-1-3-19-4-2-12-25-23(19)22/h1-5,8-12,18,26H,6-7,13-17H2", "smiles": "O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1" }, { "compound_id": 2321035, "pref_name": "MELARSOPROL", "inchikey": "JCYZMTMYPZHVBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15AsN6OS2/c14-10-17-11(15)19-12(18-10)16-8-3-1-7(2-4-8)13-21-6-9(5-20)22-13/h1-4,9,20H,5-6H2,(H5,14,15,16,17,18,19)", "smiles": "Nc1nc(N)nc(Nc2ccc([As]3SCC(CO)S3)cc2)n1" }, { "compound_id": 2128116, "pref_name": "SALIRASIB", "inchikey": "WUILNKCFCLNXOK-CFBAGHHKSA-N", "inchi": "InChI=1S/C22H30O2S/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-16-25-21-14-6-5-13-20(21)22(23)24/h5-6,9,11,13-15H,7-8,10,12,16H2,1-4H3,(H,23,24)/b18-11+,19-15+", "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)O" }, { "compound_id": 2124494, "pref_name": "LINCOMYCIN HYDROCHLORIDE", "inchikey": "POUMFISTNHIPTI-BOMBIWCESA-N", "inchi": "InChI=1S/C18H34N2O6S.ClH/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4;/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25);1H/t9-,10-,11+,12-,13+,14-,15-,16-,18-;/m1./s1", "smiles": "CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1.Cl" }, { "compound_id": 2322261, "pref_name": "BIRABRESIB", "inchikey": "GNMUEVRJHCWKTO-FQEVSTJZSA-N", "inchi": "InChI=1S/C25H22ClN5O2S/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)28-20(24-30-29-15(3)31(24)25)12-21(33)27-18-8-10-19(32)11-9-18/h4-11,20,32H,12H2,1-3H3,(H,27,33)/t20-/m0/s1", "smiles": "Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(O)cc1)c1nnc(C)n1-2" }, { "compound_id": 2124858, "pref_name": "OXYBUTYNIN", "inchikey": "XIQVNETUBQGFHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3", "smiles": "CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1" }, { "compound_id": 2138171, "pref_name": "2-AMINO-3-((1-CARBOXY-2-(4-((6-METHOXY-1-METHYL-1H-BENZO[D]IMIDAZOL-2-YL)METHOXY)PHENYL)ETHYL)DISULFANYL)PROPANOIC ACID", "inchikey": "SCMSCMPJBXGKLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N3O6S2/c1-25-18-10-15(30-2)7-8-17(18)24-20(25)11-31-14-5-3-13(4-6-14)9-19(22(28)29)33-32-12-16(23)21(26)27/h3-8,10,16,19H,9,11-12,23H2,1-2H3,(H,26,27)(H,28,29)", "smiles": "COc1ccc2nc(COc3ccc(CC(SSCC(N)C(=O)O)C(=O)O)cc3)n(C)c2c1" }, { "compound_id": 2137811, "pref_name": "3-HYDROXYNABUMETONE", "inchikey": "PQTCWVBCWVAYKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16O3/c1-10(16)15(17)8-11-3-4-13-9-14(18-2)6-5-12(13)7-11/h3-7,9,15,17H,8H2,1-2H3", "smiles": "COc1ccc2cc(CC(O)C(C)=O)ccc2c1" }, { "compound_id": 2322000, "pref_name": "OSI-632", "inchikey": "HXHAJRMTJXHJJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24BrF2N5O3S/c21-12-9-14(22)13(15(23)10-12)11-31-18-16(17(24)29)19(32-27-18)26-20(30)25-5-1-2-6-28-7-3-4-8-28/h9-10H,1-8,11H2,(H2,24,29)(H2,25,26,30)", "smiles": "NC(=O)c1c(OCc2c(F)cc(Br)cc2F)nsc1NC(=O)NCCCCN1CCCC1" }, { "compound_id": 2125204, "pref_name": "SARALASIN ACETATE", "inchikey": "YBZYNINTWCLDQA-UHKVWXOHSA-N", "inchi": "InChI=1S/C42H65N13O10.C2H4O2.H2O/c1-22(2)33(53-35(58)28(50-32(57)20-45-6)9-7-15-47-42(43)44)38(61)51-29(17-25-11-13-27(56)14-12-25)36(59)54-34(23(3)4)39(62)52-30(18-26-19-46-21-48-26)40(63)55-16-8-10-31(55)37(60)49-24(5)41(64)65;1-2(3)4;/h11-14,19,21-24,28-31,33-34,45,56H,7-10,15-18,20H2,1-6H3,(H,46,48)(H,49,60)(H,50,57)(H,51,61)(H,52,62)(H,53,58)(H,54,59)(H,64,65)(H4,43,44,47);1H3,(H,3,4);1H2/t24-,28-,29-,30-,31-,33-,34-;;/m0../s1", "smiles": "CC(=O)O.CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)C(C)C)C(C)C.O" }, { "compound_id": 2124806, "pref_name": "NYSTATIN", "inchikey": "VQOXZBDYSJBXMA-NQTDYLQESA-N", "inchi": "InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33+,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1", "smiles": "C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(=O)O)[C@H](C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)/C=C/C=C/C=C/C=C/CC/C=C/C=C/[C@H](C)[C@@H](O)[C@H]1C)O2" }, { "compound_id": 2127351, "pref_name": "METOCLOPRAMIDE", "inchikey": "TTWJBBZEZQICBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)", "smiles": "CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC" }, { "compound_id": 2321011, "pref_name": "DOBESILIC ACID", "inchikey": "IKQCSJBQLWJEPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O5S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3,7-8H,(H,9,10,11)", "smiles": "O=S(=O)(O)c1cc(O)ccc1O" }, { "compound_id": 2126407, "pref_name": "DASOTRALINE", "inchikey": "SRPXSILJHWNFMK-MEDUHNTESA-N", "inchi": "InChI=1S/C16H15Cl2N/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11,16H,6,8,19H2/t11-,16+/m0/s1", "smiles": "N[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21" }, { "compound_id": 2324590, "pref_name": "SHETA-2", "inchikey": "FWWKIYPMUZVMQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N3O2S2/c1-19(2)12-20(3,4)27-17-10-7-14(11-16(17)19)22-18(26)21-13-5-8-15(9-6-13)23(24)25/h5-11H,12H2,1-4H3,(H2,21,22,26)", "smiles": "CC1(C)CC(C)(C)c2cc(N/C(S)=N/c3ccc([N+](=O)[O-])cc3)ccc2S1" }, { "compound_id": 2321365, "pref_name": "(-)-PROPANOLOL ", "inchikey": "AQHHHDLHHXJYJD-AWEZNQCLSA-N", "inchi": "InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m0/s1", "smiles": "CC(C)NC[C@H](O)COc1cccc2ccccc12" }, { "compound_id": 2319531, "pref_name": "TRIFLUPERIDOL", "inchikey": "GPMXUUPHFNMNDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23F4NO2/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26/h1,3-4,6-9,15,29H,2,5,10-14H2", "smiles": "O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1" }, { "compound_id": 2125075, "pref_name": "PROPAFENONE HYDROCHLORIDE", "inchikey": "XWIHRGFIPXWGEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27NO3.ClH/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17;/h3-11,18,22-23H,2,12-16H2,1H3;1H", "smiles": "CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1.Cl" }, { "compound_id": 2324945, "pref_name": "EGANELISIB", "inchikey": "XUMALORDVCFWKV-IBGZPJMESA-N", "inchi": "InChI=1S/C30H24N8O2/c1-19(34-29(39)26-27(31)35-37-15-7-14-32-28(26)37)24-16-22-9-6-8-21(13-12-20-17-33-36(2)18-20)25(22)30(40)38(24)23-10-4-3-5-11-23/h3-11,14-19H,1-2H3,(H2,31,35)(H,34,39)/t19-/m0/s1", "smiles": "C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1" }, { "compound_id": 2320440, "pref_name": "AEE-788", "inchikey": "OONFNUWBHFSNBT-HXUWFJFHSA-N", "inchi": "InChI=1S/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/t20-/m1/s1", "smiles": "CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1" }, { "compound_id": 2318623, "pref_name": "RECANACLOTIDE", "inchikey": "FZQZIDKDPOOFLL-VSMCNCMQSA-N", "inchi": "InChI=1S/C45H73N14O21PS6/c1-18(2)8-22-36(65)56-27-15-86-87-17-29(44(73)74)50-32(62)10-49-42(71)33(20(4)60)58-41(70)28(54-34(63)19(3)46)16-85-84-13-25(39(68)53-24(37(66)51-22)11-80-81(77,78)79)55-35(64)21(47)12-82-83-14-26(57-40(27)69)38(67)52-23(9-31(48)61)43(72)59-7-5-6-30(59)45(75)76/h18-30,33,60H,5-17,46-47H2,1-4H3,(H2,48,61)(H,49,71)(H,50,62)(H,51,66)(H,52,67)(H,53,68)(H,54,63)(H,55,64)(H,56,65)(H,57,69)(H,58,70)(H,73,74)(H,75,76)(H2,77,78,79)/t19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29+,30-,33-/m0/s1", "smiles": "CC(C)C[C@@H]1NC(=O)[C@H](COP(=O)(O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](C(=O)O)CSSC[C@H](NC1=O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O)CSSC[C@H](N)C(=O)N2" }, { "compound_id": 2128267, "pref_name": "SPARSENTAN", "inchikey": "WRFHGDPIDHPWIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H40N4O5S/c1-5-7-14-29-33-32(17-10-11-18-32)31(37)36(29)20-24-15-16-26(25(19-24)21-40-6-2)27-12-8-9-13-28(27)42(38,39)35-30-22(3)23(4)41-34-30/h8-9,12-13,15-16,19H,5-7,10-11,14,17-18,20-21H2,1-4H3,(H,34,35)", "smiles": "CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1" }, { "compound_id": 2126603, "pref_name": "ENZASTAURIN HYDROCHLORIDE", "inchikey": "UUADYKVKJIMIPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H29N5O2.ClH/c1-35-19-25(23-9-2-4-11-27(23)35)29-30(32(39)34-31(29)38)26-20-37(28-12-5-3-10-24(26)28)22-13-16-36(17-14-22)18-21-8-6-7-15-33-21;/h2-12,15,19-20,22H,13-14,16-18H2,1H3,(H,34,38,39);1H", "smiles": "Cl.Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21" }, { "compound_id": 2321488, "pref_name": "IOTHALAMIC ACID", "inchikey": "UXIGWFXRQKWHHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9I3N2O4/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20/h1-2H3,(H,15,18)(H,16,17)(H,19,20)", "smiles": "CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I" }, { "compound_id": 2126898, "pref_name": "H3B-6527", "inchikey": "MBWRLLRCTIYXDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H34Cl2N8O4/c1-6-25(40)35-20-14-18(39-12-10-38(7-2)11-13-39)8-9-19(20)34-23-16-24(33-17-32-23)37(3)29(41)36-28-26(30)21(42-4)15-22(43-5)27(28)31/h6,8-9,14-17H,1,7,10-13H2,2-5H3,(H,35,40)(H,36,41)(H,32,33,34)", "smiles": "C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Nc1cc(N(C)C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)ncn1" }, { "compound_id": 2125361, "pref_name": "TASIMELTEON", "inchikey": "PTOIAAWZLUQTIO-GXFFZTMASA-N", "inchi": "InChI=1S/C15H19NO2/c1-2-15(17)16-9-10-8-13(10)11-4-3-5-14-12(11)6-7-18-14/h3-5,10,13H,2,6-9H2,1H3,(H,16,17)/t10-,13+/m0/s1", "smiles": "CCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1CCO2" }, { "compound_id": 2324790, "pref_name": "DWN-12088", "inchikey": "VXCNMWNXDDMFSX-YPMHNXCESA-N", "inchi": "InChI=1S/C15H19Cl2N3O/c16-10-5-6-12-15(14(10)17)19-9-20(12)8-2-3-11-13(21)4-1-7-18-11/h5-6,9,11,13,18,21H,1-4,7-8H2/t11-,13+/m1/s1", "smiles": "O[C@H]1CCCN[C@@H]1CCCn1cnc2c(Cl)c(Cl)ccc21" }, { "compound_id": 2137859, "pref_name": "PRIMARY ALCOHOL METABOLITE OF CELECOXIB", "inchikey": "ICRSYPPLGADZKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14F3N3O3S/c18-17(19,20)16-9-15(12-3-1-11(10-24)2-4-12)23(22-16)13-5-7-14(8-6-13)27(21,25)26/h1-9,24H,10H2,(H2,21,25,26)", "smiles": "NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CO)cc2)cc1" }, { "compound_id": 2124217, "pref_name": "HYDROCORTISONE VALERATE", "inchikey": "FZCHYNWYXKICIO-FZNHGJLXSA-N", "inchi": "InChI=1S/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,18-20,23,27,29H,4-12,14-15H2,1-3H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1", "smiles": "CCCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C" }, { "compound_id": 2319677, "pref_name": "MEPHENTERMINE", "inchikey": "RXQCGGRTAILOIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17N/c1-11(2,12-3)9-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3", "smiles": "CNC(C)(C)Cc1ccccc1" }, { "compound_id": 2324394, "pref_name": "SERTINDOLE", "inchikey": "GZKLJWGUPQBVJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26ClFN4O/c25-18-1-6-23-21(15-18)22(16-30(23)20-4-2-19(26)3-5-20)17-7-10-28(11-8-17)13-14-29-12-9-27-24(29)31/h1-6,15-17H,7-14H2,(H,27,31)", "smiles": "O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1" }, { "compound_id": 2324457, "pref_name": "GS-441524", "inchikey": "BRDWIEOJOWJCLU-LTGWCKQJSA-N", "inchi": "InChI=1S/C12H13N5O4/c13-4-12(10(20)9(19)7(3-18)21-12)8-2-1-6-11(14)15-5-16-17(6)8/h1-2,5,7,9-10,18-20H,3H2,(H2,14,15,16)/t7-,9-,10-,12+/m1/s1", "smiles": "N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O" }, { "compound_id": 2123204, "pref_name": "BINIMETINIB", "inchikey": "ACWZRVQXLIRSDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15BrF2N4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26)", "smiles": "Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(=O)NOCCO)cc21" }, { "compound_id": 2127567, "pref_name": "NORKETOTIFEN", "inchikey": "IYSYPCSSDZBWHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17NOS/c20-16-11-13-3-1-2-4-14(13)17(12-5-8-19-9-6-12)15-7-10-21-18(15)16/h1-4,7,10,19H,5-6,8-9,11H2", "smiles": "O=C1Cc2ccccc2C(=C2CCNCC2)c2ccsc21" }, { "compound_id": 2319571, "pref_name": "TESMILIFENE", "inchikey": "NFIXBCVWIPOYCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25NO/c1-3-20(4-2)14-15-21-19-12-10-18(11-13-19)16-17-8-6-5-7-9-17/h5-13H,3-4,14-16H2,1-2H3", "smiles": "CCN(CC)CCOc1ccc(Cc2ccccc2)cc1" }, { "compound_id": 2321420, "pref_name": "INDEGLITAZAR", "inchikey": "YMPALHOKRBVHOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19NO6S/c1-25-14-4-7-16(8-5-14)27(23,24)20-12-13(3-10-19(21)22)17-11-15(26-2)6-9-18(17)20/h4-9,11-12H,3,10H2,1-2H3,(H,21,22)", "smiles": "COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(OC)ccc32)cc1" }, { "compound_id": 2123871, "pref_name": "ERYTHROMYCIN GLUCEPTATE", "inchikey": "ZXBDZLHAHGPXIG-VTXLJDRKSA-N", "inchi": "InChI=1S/C37H67NO13.C7H14O8/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26;8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3;2-6,8-13H,1H2,(H,14,15)/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-;2-,3-,4+,5-,6-/m11/s1", "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO" }, { "compound_id": 2137944, "pref_name": "RITONAVIR_M11 (R1)", "inchikey": "UVQJGJZZUNOHCX-MNUOIFNESA-N", "inchi": "InChI=1S/C30H39N5O5S/c1-20(2)27(35-29(38)31-3)28(37)33-23(14-21-10-6-4-7-11-21)16-26(36)25(15-22-12-8-5-9-13-22)34-30(39)40-18-24-17-32-19-41-24/h4-13,17,19-20,23,25-27,36H,14-16,18H2,1-3H3,(H,33,37)(H,34,39)(H2,31,35,38)/t23-,25-,26-,27-/m0/s1", "smiles": "CNC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(C)C" }, { "compound_id": 2324803, "pref_name": "ANAPRAZOLE", "inchikey": "JYSIFLQJDVIWKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N2O4S/c1-14-16(5-3-6-19(14)26-9-4-8-25-2)13-28(24)21-22-17-11-15-7-10-27-20(15)12-18(17)23-21/h3,5-6,11-12H,4,7-10,13H2,1-2H3,(H,22,23)", "smiles": "COCCCOc1cccc(C[S+]([O-])c2nc3cc4c(cc3[nH]2)OCC4)c1C" }, { "compound_id": 2322194, "pref_name": "FK453", "inchikey": "OPLOPFHUHFGKMJ-JXOMPUQVSA-N", "inchi": "InChI=1S/C23H25N3O2/c27-17-14-19-10-4-6-15-25(19)22(28)13-12-20-21-11-5-7-16-26(21)24-23(20)18-8-2-1-3-9-18/h1-3,5,7-9,11-13,16,19,27H,4,6,10,14-15,17H2/b13-12+/t19-/m1/s1", "smiles": "O=C(/C=C/c1c(-c2ccccc2)nn2ccccc12)N1CCCC[C@@H]1CCO" }, { "compound_id": 2320719, "pref_name": "CHLORPHENTERMINE", "inchikey": "ZCKAMNXUHHNZLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14ClN/c1-10(2,12)7-8-3-5-9(11)6-4-8/h3-6H,7,12H2,1-2H3", "smiles": "CC(C)(N)Cc1ccc(Cl)cc1" }, { "compound_id": 2125402, "pref_name": "TELAPREVIR", "inchikey": "BBAWEDCPNXPBQM-GDEBMMAJSA-N", "inchi": "InChI=1S/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22-,24-,25-,27-,28-,30+/m0/s1", "smiles": "CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1" }, { "compound_id": 2322286, "pref_name": "NORBUPRENORPHINE", "inchikey": "YOYLLRBMGQRFTN-IOMBULRVSA-N", "inchi": "InChI=1S/C25H35NO4/c1-21(2,3)22(4,28)16-13-23-8-9-25(16,29-5)20-24(23)10-11-26-17(23)12-14-6-7-15(27)19(30-20)18(14)24/h6-7,16-17,20,26-28H,8-13H2,1-5H3/t16-,17-,20-,22+,23-,24+,25-/m1/s1", "smiles": "CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1)[C@H]2O5" }, { "compound_id": 2131387, "pref_name": "EPIRUBICIN", "inchikey": "AOJJSUZBOXZQNB-VTZDEGQISA-N", "inchi": 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"InChI=1S/C29H27N5O/c1-34-28(35)26(24-12-11-21-9-5-6-10-23(21)18-24)27(22-13-15-31-16-14-22)33-29(34)32-19-25(30)17-20-7-3-2-4-8-20/h2-16,18,25H,17,19,30H2,1H3,(H,32,33)/t25-/m0/s1", "smiles": "Cn1c(NC[C@@H](N)Cc2ccccc2)nc(-c2ccncc2)c(-c2ccc3ccccc3c2)c1=O" }, { "compound_id": 2122949, "pref_name": "AMIKACIN SULFATE", "inchikey": "FXKSEJFHKVNEFI-GCZBSULCSA-N", "inchi": "InChI=1S/C22H43N5O13.2H2O4S/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21;2*1-5(2,3)4/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36);2*(H2,1,2,3,4)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+;;/m0../s1", "smiles": "NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O.O=S(=O)(O)O.O=S(=O)(O)O" }, { "compound_id": 2127027, "pref_name": "INOSITOL", "inchikey": "CDAISMWEOUEBRE-GPIVLXJGSA-N", "inchi": 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"O=C1N[C@H](O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" }, { "compound_id": 2137885, "pref_name": "CYCLOSPORINE_M17", "inchikey": "ZPZHKIOMBYYVRD-WRDPQARASA-N", "inchi": "InChI=1S/C62H111N11O13/c1-24-43-58(82)67(17)33-48(75)68(18)44(29-34(2)3)55(79)66-49(38(10)11)61(85)69(19)45(30-35(4)5)54(78)63-41(15)53(77)64-42(16)57(81)70(20)46(31-36(6)7)59(83)71(21)47(32-37(8)9)60(84)72(22)50(39(12)13)62(86)73(23)51(56(80)65-43)52(76)40(14)27-25-26-28-74/h25-26,34-47,49-52,74,76H,24,27-33H2,1-23H3,(H,63,78)(H,64,77)(H,65,80)(H,66,79)/b26-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1", "smiles": "CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C/C=C/CO)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O" }, { "compound_id": 2125616, "pref_name": "XYLOSE", "inchikey": "SRBFZHDQGSBBOR-IOVATXLUSA-N", "inchi": "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5?/m1/s1", "smiles": "OC1OC[C@@H](O)[C@H](O)[C@H]1O" }, { "compound_id": 2126676, "pref_name": "FAMITINIB", "inchikey": "GKEYKDOLBLYGRB-LGMDPLHJSA-N", "inchi": "InChI=1S/C23H27FN4O2/c1-4-27(5-2)10-11-28-9-8-19-21(23(28)30)14(3)20(25-19)13-17-16-12-15(24)6-7-18(16)26-22(17)29/h6-7,12-13,25H,4-5,8-11H2,1-3H3,(H,26,29)/b17-13-", "smiles": "CCN(CC)CCN1CCc2[nH]c(/C=C3\\C(=O)Nc4ccc(F)cc43)c(C)c2C1=O" }, { "compound_id": 2124659, "pref_name": "METOPROLOL SUCCINATE", "inchikey": "RGHAZVBIOOEVQX-UHFFFAOYSA-N", "inchi": "InChI=1S/2C15H25NO3.C4H6O4/c2*1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3;5-3(6)1-2-4(7)8/h2*4-7,12,14,16-17H,8-11H2,1-3H3;1-2H2,(H,5,6)(H,7,8)", "smiles": "COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)CCC(=O)O" }, { "compound_id": 2323617, "pref_name": "SIBOFIMLOC", "inchikey": "SFHMWDMKUYVSQJ-VECBPBMLSA-N", "inchi": "InChI=1S/C35H39NO11/c1-18(39)36-12-10-35(11-13-36)23-14-19(4-8-25-29(40)33(44)31(42)27(16-37)46-25)2-6-21(23)22-7-3-20(15-24(22)35)5-9-26-30(41)34(45)32(43)28(17-38)47-26/h2-3,6-7,14-15,25-34,37-38,40-45H,10-13,16-17H2,1H3/t25-,26-,27-,28-,29-,30-,31-,32-,33-,34-/m1/s1", "smiles": "CC(=O)N1CCC2(CC1)c1cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc1-c1ccc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc12" }, { "compound_id": 2123969, "pref_name": "FENTANYL", "inchikey": "PJMPHNIQZUBGLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3", "smiles": "CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1" }, { "compound_id": 2320237, "pref_name": "TEVERELIX", "inchikey": "NOENHWMKHNSHGX-IZOOSHNJSA-N", "inchi": "InChI=1S/C74H100ClN15O14/c1-43(2)35-57(66(96)84-56(19-10-11-32-79-44(3)4)73(103)90-34-14-20-63(90)72(102)81-45(5)64(76)94)85-65(95)55(18-9-12-33-80-74(77)104)83-68(98)59(38-48-24-29-54(93)30-25-48)88-71(101)62(42-91)89-70(100)61(40-50-15-13-31-78-41-50)87-69(99)60(37-47-22-27-53(75)28-23-47)86-67(97)58(82-46(6)92)39-49-21-26-51-16-7-8-17-52(51)36-49/h7-8,13,15-17,21-31,36,41,43-45,55-63,79,91,93H,9-12,14,18-20,32-35,37-40,42H2,1-6H3,(H2,76,94)(H,81,102)(H,82,92)(H,83,98)(H,84,96)(H,85,95)(H,86,97)(H,87,99)(H,88,101)(H,89,100)(H3,77,80,104)/t45-,55-,56+,57+,58-,59-,60+,61-,62+,63+/m1/s1", "smiles": "CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O" }, { "compound_id": 2124081, "pref_name": "GALLAMINE TRIETHIODIDE", "inchikey": "REEUVFCVXKWOFE-UHFFFAOYSA-K", "inchi": "InChI=1S/C30H60N3O3.3HI/c1-10-31(11-2,12-3)22-25-34-28-20-19-21-29(35-26-23-32(13-4,14-5)15-6)30(28)36-27-24-33(16-7,17-8)18-9;;;/h19-21H,10-18,22-27H2,1-9H3;3*1H/q+3;;;/p-3", "smiles": "CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC.[I-].[I-].[I-]" }, { "compound_id": 2123647, "pref_name": "DEXCHLORPHENIRAMINE MALEATE", "inchikey": "DBAKFASWICGISY-DASCVMRKSA-N", "inchi": "InChI=1S/C16H19ClN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t15-;/m0./s1", "smiles": "CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1.O=C(O)/C=C\\C(=O)O" }, { "compound_id": 2323614, "pref_name": "VASOACTIVE INTESTINAL PEPTIDE", "inchikey": "VBUWHHLIZKOSMS-KDPLEQQTSA-N", "inchi": "InChI=1S/C147H237N43O43S/c1-18-75(12)115(142(229)180-96(56-72(6)7)131(218)183-104(145(232)233)63-110(155)200)188-139(226)106(68-192)185-134(221)101(62-109(154)199)177-130(217)95(55-71(4)5)174-132(219)97(58-81-37-41-84(195)42-38-81)175-125(212)88(33-23-26-49-149)167-123(210)89(34-24-27-50-150)171-140(227)113(73(8)9)186-118(205)76(13)164-121(208)93(47-53-234-17)170-127(214)92(45-46-107(152)197)169-122(209)87(32-22-25-48-148)166-124(211)90(35-28-51-161-146(156)157)168-129(216)94(54-70(2)3)173-126(213)91(36-29-52-162-147(158)159)172-143(230)116(78(15)193)189-136(223)98(59-82-39-43-85(196)44-40-82)176-133(220)100(61-108(153)198)178-135(222)103(65-112(203)204)182-144(231)117(79(16)194)190-137(224)99(57-80-30-20-19-21-31-80)181-141(228)114(74(10)11)187-119(206)77(14)165-128(215)102(64-111(201)202)179-138(225)105(67-191)184-120(207)86(151)60-83-66-160-69-163-83/h19-21,30-31,37-44,66,69-79,86-106,113-117,191-196H,18,22-29,32-36,45-65,67-68,148-151H2,1-17H3,(H2,152,197)(H2,153,198)(H2,154,199)(H2,155,200)(H,160,163)(H,164,208)(H,165,215)(H,166,211)(H,167,210)(H,168,216)(H,169,209)(H,170,214)(H,171,227)(H,172,230)(H,173,213)(H,174,219)(H,175,212)(H,176,220)(H,177,217)(H,178,222)(H,179,225)(H,180,229)(H,181,228)(H,182,231)(H,183,218)(H,184,207)(H,185,221)(H,186,205)(H,187,206)(H,188,226)(H,189,223)(H,190,224)(H,201,202)(H,203,204)(H,232,233)(H4,156,157,161)(H4,158,159,162)/t75-,76+,77+,78+,79-,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97-,98+,99+,100+,101+,102+,103+,104+,105+,106+,113+,114+,115+,116+,117+/m1/s1", "smiles": "CC[C@@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(C)C)[C@@H](C)O)[C@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)O" }, { "compound_id": 2318999, "pref_name": "MIRANSERTIB", "inchikey": "HNFMVVHMKGFCMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H24N6/c28-24-21(8-4-17-30-24)25-32-23-14-13-22(18-6-2-1-3-7-18)31-26(23)33(25)20-11-9-19(10-12-20)27(29)15-5-16-27/h1-4,6-14,17H,5,15-16,29H2,(H2,28,30)", "smiles": "Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1" }, { "compound_id": 2125060, "pref_name": "PROBUCOL", "inchikey": "FYPMFJGVHOHGLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H48O2S2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)34-31(13,14)35-20-17-23(29(7,8)9)26(33)24(18-20)30(10,11)12/h15-18,32-33H,1-14H3", "smiles": "CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1" }, { "compound_id": 2137655, "pref_name": "AMITRIPTYLINE GLUCURONIDE", "inchikey": "WXMXRAPAGYPAJI-WIPJLNJESA-N", "inchi": "InChI=1S/C26H31NO6/c1-27(2,25-23(30)21(28)22(29)24(33-25)26(31)32)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12,21-25,28-30H,7,13-15H2,1-2H3/t21-,22-,23+,24-,25?/m0/s1", "smiles": "C[N+](C)(CCC=C1c2ccccc2CCc2ccccc21)C1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O" }, { "compound_id": 2324421, "pref_name": "LOTILANER", "inchikey": "HDKWFBCPLKNOCK-SFHVURJKSA-N", "inchi": "InChI=1S/C20H14Cl3F6N3O3S/c1-8-2-13(36-16(8)17(34)30-6-14(33)31-7-19(24,25)26)12-5-18(35-32-12,20(27,28)29)9-3-10(21)15(23)11(22)4-9/h2-4H,5-7H2,1H3,(H,30,34)(H,31,33)/t18-/m0/s1", "smiles": "Cc1cc(C2=NO[C@@](c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)sc1C(=O)NCC(=O)NCC(F)(F)F" }, { "compound_id": 2125266, "pref_name": "SODIUM OXYBATE", "inchikey": "XYGBKMMCQDZQOZ-UHFFFAOYSA-M", "inchi": "InChI=1S/C4H8O3.Na/c5-3-1-2-4(6)7;/h5H,1-3H2,(H,6,7);/q;+1/p-1", "smiles": "O=C([O-])CCCO.[Na+]" }, { "compound_id": 2138347, "pref_name": "CARBOXYLIC ACID METABOLITE", "inchikey": "UKJFWUUALLRWGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO4/c15-10-8-13(5-1-2-6-13)9-11(16)14(10)7-3-4-12(17)18/h1-9H2,(H,17,18)", "smiles": "O=C(O)CCCN1C(=O)CC2(CCCC2)CC1=O" }, { "compound_id": 2137617, "pref_name": "2',3'-DIDEOXYCYTIDINE-5'-DIPHOSPHATE-CHOLINE", "inchikey": "NZCQWOIOZLKJHJ-WCQYABFASA-N", "inchi": "InChI=1S/C14H26N4O9P2/c1-18(2,3)8-9-24-28(20,21)27-29(22,23)25-10-11-4-5-13(26-11)17-7-6-12(15)16-14(17)19/h6-7,11,13H,4-5,8-10H2,1-3H3,(H3-,15,16,19,20,21,22,23)/t11-,13+/m0/s1", "smiles": "C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OC[C@@H]1CC[C@H](n2ccc(N)nc2=O)O1" }, { "compound_id": 2321150, "pref_name": "ADRABETADEX", "inchikey": "NJWCVQBHNBLNOZ-ZRMYETLXSA-N", "inchi": "InChI=1S/C54H94O38/c1-17(59)10-75-14-27-22-5-21(63)48(84-27)87-44-26(9-58)83-54(47(40(44)74)78-13-20(4)62)92-43-25(8-57)82-50(38(72)32(43)66)88-41-23(6-55)80-52(36(70)30(41)64)91-46-29(16-77-12-19(3)61)86-53(39(73)34(46)68)89-42-24(7-56)81-51(37(71)31(42)65)90-45-28(15-76-11-18(2)60)85-49(79-22)35(69)33(45)67/h17-74H,5-16H2,1-4H3/t17?,18?,19?,20?,21-,22+,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40+,41-,42-,43-,44-,45-,46-,47-,48-,49+,50-,51-,52-,53-,54-/m1/s1", "smiles": "CC(O)COC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](OCC(C)O)[C@@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](COCC(C)O)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](COCC(C)O)O[C@H](O[C@H]1C[C@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)O[C@@H]3CO" }, { "compound_id": 2138212, "pref_name": "(2S,3S,4S,5R,6S)-6-((4-(2-(2-AMINOTHIAZOL-4-YL)ACETAMIDO)PHENETHYL)(2-OXO-2-PHENYLETHYL)CARBAMOYLOXY)-3,4,5-TRIHYDROXYTETRAHYDRO-2H-PYRAN-2-CARBOXYLIC ACID", "inchikey": "KGQGNAYBJXXZGU-AMWBNRJOSA-N", "inchi": "InChI=1S/C28H30N4O10S/c29-27-31-18(14-43-27)12-20(34)30-17-8-6-15(7-9-17)10-11-32(13-19(33)16-4-2-1-3-5-16)28(40)42-26-23(37)21(35)22(36)24(41-26)25(38)39/h1-9,14,21-24,26,35-37H,10-13H2,(H2,29,31)(H,30,34)(H,38,39)/t21-,22-,23+,24-,26-/m0/s1", "smiles": "Nc1nc(CC(=O)Nc2ccc(CCN(CC(=O)c3ccccc3)C(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)cs1" }, { "compound_id": 2125434, "pref_name": "TETRABENAZINE", "inchikey": "MKJIEFSOBYUXJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3", "smiles": "COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2" }, { "compound_id": 2324531, "pref_name": "BMS-986251", "inchikey": "JQORWGARJVSRBA-QOTTZFGFSA-N", "inchi": "InChI=1S/C30H29F8NO5S/c1-16-14-18(26(41)42)2-9-22(16)25(40)39-13-12-27(45(43,44)21-7-5-20(31)6-8-21)23-10-4-19(15-17(23)3-11-24(27)39)28(32,29(33,34)35)30(36,37)38/h4-8,10,15-16,18,22,24H,2-3,9,11-14H2,1H3,(H,41,42)/t16-,18+,22+,24+,27+/m0/s1", "smiles": "C[C@H]1C[C@H](C(=O)O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12" }, { "compound_id": 2321833, "pref_name": "PROXIBARBAL", "inchikey": "VNLMRPAWAMPLNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O4/c1-3-4-10(5-6(2)13)7(14)11-9(16)12-8(10)15/h3,6,13H,1,4-5H2,2H3,(H2,11,12,14,15,16)", "smiles": "C=CCC1(CC(C)O)C(=O)NC(=O)NC1=O" }, { "compound_id": 2128635, "pref_name": "VARLITINIB", "inchikey": "UWXSAYUXVSFDBQ-CYBMUJFWSA-N", "inchi": "InChI=1S/C22H19ClN6O2S/c1-13-10-31-22(27-13)29-14-2-4-18-16(8-14)21(26-12-25-18)28-15-3-5-19(17(23)9-15)30-11-20-24-6-7-32-20/h2-9,12-13H,10-11H2,1H3,(H,27,29)(H,25,26,28)/t13-/m1/s1", "smiles": "C[C@@H]1COC(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)=N1" }, { "compound_id": 2123383, "pref_name": "CEPHAPIRIN SODIUM", "inchikey": "VGEOUKPOQQEQSX-OALZAMAHSA-M", "inchi": "InChI=1S/C17H17N3O6S2.Na/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11;/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25);/q;+1/p-1/t13-,16-;/m1./s1", "smiles": "CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1.[Na+]" }, { "compound_id": 2124503, "pref_name": "LITHIUM CITRATE", "inchikey": "WJSIUCDMWSDDCE-UHFFFAOYSA-K", "inchi": "InChI=1S/C6H8O7.3Li/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;3*+1/p-3", "smiles": "O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Li+].[Li+].[Li+]" }, { "compound_id": 2324442, "pref_name": "ROXADUSTAT", "inchikey": "YOZBGTLTNGAVFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23)", "smiles": "Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12" }, { "compound_id": 2319524, "pref_name": "MITOBRONITOL", "inchikey": "VFKZTMPDYBFSTM-KVTDHHQDSA-N", "inchi": "InChI=1S/C6H12Br2O4/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,9-12H,1-2H2/t3-,4-,5-,6-/m1/s1", "smiles": "O[C@H](CBr)[C@@H](O)[C@H](O)[C@H](O)CBr" }, { "compound_id": 2137947, "pref_name": "6-THIOURIC ACID", "inchikey": "KFQXXACDWBTCDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4N4O2S/c10-3-1-2(7-4(11)9-3)8-5(12)6-1/h(H4,6,7,8,9,10,11,12)", "smiles": "O=c1[nH]c(=O)c2[nH]c(=S)[nH]c2[nH]1" }, { "compound_id": 2126338, "pref_name": "CREATINE", "inchikey": "CVSVTCORWBXHQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)", "smiles": "CN(CC(=O)O)C(=N)N" }, { "compound_id": 2318927, "pref_name": "PYRETHRINS", "inchikey": "VXSIXFKKSNGRRO-MXOVTSAMSA-N", "inchi": "InChI=1S/C22H28O5.C21H28O3/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6;1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3;7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-,13-11+;9-8-/t2*16-,18+,19+/m11/s1", "smiles": "C=C/C=C\\CC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](/C=C(\\C)C(=O)OC)C2(C)C)CC1=O.C=C/C=C\\CC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O" }, { "compound_id": 2128161, "pref_name": "SELETRACETAM", "inchikey": "ANWPENAPCIFDSZ-RQJHMYQMSA-N", "inchi": "InChI=1S/C10H14F2N2O2/c1-2-7(10(13)16)14-5-6(3-8(11)12)4-9(14)15/h3,6-7H,2,4-5H2,1H3,(H2,13,16)/t6-,7+/m1/s1", "smiles": "CC[C@@H](C(N)=O)N1C[C@H](C=C(F)F)CC1=O" }, { "compound_id": 2131865, "pref_name": "OMBITASVIR", "inchikey": "PIDFDZJZLOTZTM-KHVQSSSXSA-N", "inchi": "InChI=1S/C50H67N7O8/c1-30(2)42(53-48(62)64-8)46(60)55-28-10-12-40(55)44(58)51-35-20-14-32(15-21-35)38-26-27-39(57(38)37-24-18-34(19-25-37)50(5,6)7)33-16-22-36(23-17-33)52-45(59)41-13-11-29-56(41)47(61)43(31(3)4)54-49(63)65-9/h14-25,30-31,38-43H,10-13,26-29H2,1-9H3,(H,51,58)(H,52,59)(H,53,62)(H,54,63)/t38-,39-,40-,41-,42-,43-/m0/s1", "smiles": "COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C" }, { "compound_id": 2319771, "pref_name": "RUSALATIDE ACETATE", "inchikey": "FZVMMANVVHMVBM-OIXLVLAFSA-N", "inchi": "InChI=1S/C97H147N29O35S.2C2H4O2/c1-48(2)79(80(101)145)124-92(157)60(35-51-15-6-5-7-16-51)120-94(159)66-20-13-33-125(66)73(134)45-105-68(129)40-107-86(151)64(46-127)122-90(155)62(38-77(141)142)115-72(133)44-110-85(150)57(27-29-75(137)138)118-93(158)65(47-162)123-82(147)50(4)111-88(153)61(37-76(139)140)114-71(132)43-108-83(148)54(19-12-32-104-97(102)103)116-87(152)55(17-8-10-30-98)112-69(130)42-109-84(149)56(26-28-74(135)136)117-91(156)63(39-78(143)144)121-95(160)67-21-14-34-126(67)96(161)58(18-9-11-31-99)119-89(154)59(36-52-22-24-53(128)25-23-52)113-70(131)41-106-81(146)49(3)100;2*1-2(3)4/h5-7,15-16,22-25,48-50,54-67,79,127-128,162H,8-14,17-21,26-47,98-100H2,1-4H3,(H2,101,145)(H,105,129)(H,106,146)(H,107,151)(H,108,148)(H,109,149)(H,110,150)(H,111,153)(H,112,130)(H,113,131)(H,114,132)(H,115,133)(H,116,152)(H,117,156)(H,118,158)(H,119,154)(H,120,159)(H,121,160)(H,122,155)(H,123,147)(H,124,157)(H,135,136)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H4,102,103,104);2*1H3,(H,3,4)/t49-,50-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,79-;;/m0../s1", "smiles": "CC(=O)O.CC(=O)O.CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)N)C(N)=O" }, { "compound_id": 2125607, "pref_name": "VORAPAXAR SULFATE", "inchikey": "NQRYCIGCIAWEIC-CKLVGUEFSA-N", "inchi": "InChI=1S/C29H33FN2O4.H2O4S/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18;1-5(2,3)4/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34);(H2,1,2,3,4)/b12-9+;/t17-,20+,23-,24-,25+,26-,27+;/m1./s1", "smiles": "CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1.O=S(=O)(O)O" }, { "compound_id": 2123142, "pref_name": "BARIUM SULFATE", "inchikey": "TZCXTZWJZNENPQ-UHFFFAOYSA-L", "inchi": "InChI=1S/Ba.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2", "smiles": "O=S(=O)([O-])[O-].[Ba+2]" }, { "compound_id": 2320532, "pref_name": "ML-246", "inchikey": "WSMXAUJFLWRPNT-DIVCQZSQSA-N", "inchi": "InChI=1S/C31H30N4O/c32-30-28-27(23-12-6-2-7-13-23)29(24-14-8-3-9-15-24)34(20-22-10-4-1-5-11-22)31(28)33-21-35(30)25-16-18-26(36)19-17-25/h1-15,21,25-26,32,36H,16-20H2/t25-,26-", "smiles": "N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccccc3)c2ncn1[C@H]1CC[C@H](O)CC1" }, { "compound_id": 2127979, "pref_name": "QUISINOSTAT", "inchikey": "PAWIYAYFNXQGAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N6O2/c1-26-14-17(18-4-2-3-5-19(18)26)11-22-10-15-6-8-27(9-7-15)21-23-12-16(13-24-21)20(28)25-29/h2-5,12-15,22,29H,6-11H2,1H3,(H,25,28)", "smiles": "Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21" }, { "compound_id": 2320037, "pref_name": "FAXELADOL", "inchikey": "JIRYWFYYBBRJAN-ZFWWWQNUSA-N", "inchi": "InChI=1S/C15H23NO/c1-16(2)11-13-6-3-4-9-15(13)12-7-5-8-14(17)10-12/h5,7-8,10,13,15,17H,3-4,6,9,11H2,1-2H3/t13-,15-/m0/s1", "smiles": "CN(C)C[C@@H]1CCCC[C@H]1c1cccc(O)c1" }, { "compound_id": 2123416, "pref_name": "CHLOROQUINE PHOSPHATE", "inchikey": "QKICWELGRMTQCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26ClN3.2H3O4P/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;2*1-5(2,3)4/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);2*(H3,1,2,3,4)", "smiles": "CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=P(O)(O)O.O=P(O)(O)O" }, { "compound_id": 2127291, "pref_name": "MARALIXIBAT", "inchikey": "STPKWKPURVSAJF-LJEWAXOPSA-N", "inchi": "InChI=1S/C40H56N3O4S/c1-5-7-19-40(20-8-6-2)30-48(45,46)37-18-15-34(41(3)4)27-36(37)38(39(40)44)33-13-16-35(17-14-33)47-29-32-11-9-31(10-12-32)28-43-24-21-42(22-25-43)23-26-43/h9-18,27,38-39,44H,5-8,19-26,28-30H2,1-4H3/q+1/t38-,39-/m1/s1", "smiles": "CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)cc2)[C@H]1O" }, { "compound_id": 2138351, "pref_name": "(R)-(E)-5-(N-ACETYLCYSTEIN- S-YL)-3-ENE VPA", "inchikey": "YQPSXCCXWFQDBZ-MRUFAENASA-N", "inchi": "InChI=1S/C13H21NO5S/c1-3-5-10(12(16)17)6-4-7-20-8-11(13(18)19)14-9(2)15/h4,6,10-11H,3,5,7-8H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/b6-4+/t10-,11+/m1/s1", "smiles": "CCC[C@H](/C=C/CSC[C@H](NC(C)=O)C(=O)O)C(=O)O" }, { "compound_id": 2324206, "pref_name": "DICYCLOMINE", "inchikey": "CURUTKGFNZGFSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3", "smiles": "CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1" }, { "compound_id": 2138061, "pref_name": "DIDEMETHYLCITALOPRAM", "inchikey": "RKUKMUWCRLRPEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17FN2O/c19-16-5-3-15(4-6-16)18(8-1-9-20)17-7-2-13(11-21)10-14(17)12-22-18/h2-7,10H,1,8-9,12,20H2", "smiles": "N#Cc1ccc2c(c1)COC2(CCCN)c1ccc(F)cc1" }, { "compound_id": 2124638, "pref_name": "METHYL AMINOLEVULINATE HYDROCHLORIDE", "inchikey": "UJYSYPVQHFNBML-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NO3.ClH/c1-10-6(9)3-2-5(8)4-7;/h2-4,7H2,1H3;1H", "smiles": "COC(=O)CCC(=O)CN.Cl" }, { "compound_id": 2323789, "pref_name": "GLESATINIB", "inchikey": "YRCHYHRCBXNYNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H27F2N5O3S2/c1-40-13-12-34-17-20-4-8-24(36-18-20)28-16-25-30(43-28)27(10-11-35-25)41-26-9-7-22(15-23(26)33)37-31(42)38-29(39)14-19-2-5-21(32)6-3-19/h2-11,15-16,18,34H,12-14,17H2,1H3,(H2,37,38,39,42)", "smiles": "COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)nc1" }, { "compound_id": 2128444, "pref_name": "TEZAMPANEL", "inchikey": "LNDYQNTTYXLTNH-RTBBDAMFSA-N", "inchi": "InChI=1S/C13H21N5O2.H2O/c19-13(20)11-6-10-5-8(1-3-9(10)7-14-11)2-4-12-15-17-18-16-12;/h8-11,14H,1-7H2,(H,19,20)(H,15,16,17,18);1H2/t8-,9+,10-,11+;/m1./s1", "smiles": "O.O=C(O)[C@@H]1C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]2CN1" }, { "compound_id": 2320085, "pref_name": "NEBENTAN", "inchikey": "LONWRQOYFPYMQD-DTQAZKPQSA-N", "inchi": "InChI=1S/C24H21N5O5S/c1-32-18-11-6-7-12-19(18)34-20-21(29-35(30,31)16-13-17-9-4-3-5-10-17)27-23(28-24(20)33-2)22-25-14-8-15-26-22/h3-16H,1-2H3,(H,27,28,29)/b16-13+", "smiles": "COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC" }, { "compound_id": 2126591, "pref_name": "ENILURACIL", "inchikey": "JOZGNYDSEBIJDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4N2O2/c1-2-4-3-7-6(10)8-5(4)9/h1,3H,(H2,7,8,9,10)", "smiles": "C#Cc1cnc(O)nc1O" }, { "compound_id": 2321449, "pref_name": "CHLORAL BETAINE", "inchikey": "ONAOIDNSINNZOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO2.C2H3Cl3O2/c1-6(2,3)4-5(7)8;3-2(4,5)1(6)7/h4H2,1-3H3;1,6-7H", "smiles": "C[N+](C)(C)CC(=O)[O-].OC(O)C(Cl)(Cl)Cl" }, { "compound_id": 2320936, "pref_name": "COLISTIN METHANESULFONATE", "inchikey": "JPSLIQUWHBPNBM-NBKAJXASSA-N", "inchi": "InChI=1S/C52H98N16O13.CH4O3S/c1-9-29(6)11-10-12-40(71)59-32(13-19-53)47(76)68-42(31(8)70)52(81)64-35(16-22-56)44(73)63-37-18-24-58-51(80)41(30(7)69)67-48(77)36(17-23-57)61-43(72)33(14-20-54)62-49(78)38(25-27(2)3)66-50(79)39(26-28(4)5)65-45(74)34(15-21-55)60-46(37)75;1-5(2,3)4/h27-39,41-42,69-70H,9-26,53-57H2,1-8H3,(H,58,80)(H,59,71)(H,60,75)(H,61,72)(H,62,78)(H,63,73)(H,64,81)(H,65,74)(H,66,79)(H,67,77)(H,68,76);1H3,(H,2,3,4)/t29?,30-,31-,32+,33+,34+,35+,36+,37+,38+,39-,41+,42+;/m1./s1", "smiles": "CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O.CS(=O)(=O)O" }, { "compound_id": 2321892, "pref_name": "IOBENGUANE SULFATE I 123", "inchikey": "XNACDNPGABUBFR-FKNPGSCZSA-N", "inchi": "InChI=1S/2C8H10IN3.H2O4S/c2*9-7-3-1-2-6(4-7)5-12-8(10)11;1-5(2,3)4/h2*1-4H,5H2,(H4,10,11,12);(H2,1,2,3,4)/i2*9-4;", "smiles": "N=C(N)NCc1cccc([123I])c1.N=C(N)NCc1cccc([123I])c1.O=S(=O)(O)O" }, { "compound_id": 2126725, "pref_name": "FIRATEGRAST", "inchikey": "YLFZHHDVRSYTKT-NRFANRHFSA-N", "inchi": "InChI=1S/C27H27F2NO6/c1-4-36-15-17-13-22(34-2)24(23(14-17)35-3)18-10-8-16(9-11-18)12-21(27(32)33)30-26(31)25-19(28)6-5-7-20(25)29/h5-11,13-14,21H,4,12,15H2,1-3H3,(H,30,31)(H,32,33)/t21-/m0/s1", "smiles": "CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1" }, { "compound_id": 2319034, "pref_name": "BETAMETHASONE PHOSPHORIC ACID", "inchikey": "VQODGRNSFPNSQE-DVTGEIKXSA-N", "inchi": "InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1", "smiles": "C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O" }, { "compound_id": 2318848, "pref_name": "REZAFUNGIN", "inchikey": "LNFCWEXGZIEGJW-TXSVMFMRSA-O", "inchi": "InChI=1S/C63H84N8O17/c1-8-9-10-28-87-45-25-21-40(22-26-45)38-13-11-37(12-14-38)39-15-17-42(18-16-39)56(80)64-46-31-48(76)61(88-29-27-71(5,6)7)68-60(84)52-53(77)34(2)32-70(52)63(86)50(36(4)73)66-59(83)51(55(79)54(78)41-19-23-43(74)24-20-41)67-58(82)47-30-44(75)33-69(47)62(85)49(35(3)72)65-57(46)81/h11-26,34-36,44,46-55,61,72-73,75-79H,8-10,27-33H2,1-7H3,(H5-,64,65,66,67,68,74,80,81,82,83,84)/p+1/t34-,35+,36+,44+,46-,47-,48+,49-,50-,51-,52-,53-,54-,55-,61+/m0/s1", "smiles": "CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](OCC[N+](C)(C)C)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1" }, { "compound_id": 2319676, "pref_name": "MILVETEROL", "inchikey": "BMKINZUHKYLSKI-DQEYMECFSA-N", "inchi": "InChI=1S/C25H29N3O4/c29-17-28-22-14-20(8-11-23(22)30)24(31)15-26-13-12-18-6-9-21(10-7-18)27-16-25(32)19-4-2-1-3-5-19/h1-11,14,17,24-27,30-32H,12-13,15-16H2,(H,28,29)/t24-,25-/m0/s1", "smiles": "O=CNc1cc([C@@H](O)CNCCc2ccc(NC[C@H](O)c3ccccc3)cc2)ccc1O" }, { "compound_id": 2320431, "pref_name": "BAVISANT DIHYDROCHLORIDE", "inchikey": "BLFBQJUVAGIUBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27N3O2.2ClH.H2O/c23-19(22-9-7-21(8-10-22)18-5-6-18)17-3-1-16(2-4-17)15-20-11-13-24-14-12-20;;;/h1-4,18H,5-15H2;2*1H;1H2", "smiles": "Cl.Cl.O.O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(C2CC2)CC1" }, { "compound_id": 2321980, "pref_name": "AST-487", "inchikey": "ODPGGGTTYSGTGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H30F3N7O2/c1-3-35-10-12-36(13-11-35)16-18-4-5-20(14-22(18)26(27,28)29)34-25(37)33-19-6-8-21(9-7-19)38-24-15-23(30-2)31-17-32-24/h4-9,14-15,17H,3,10-13,16H2,1-2H3,(H,30,31,32)(H2,33,34,37)", "smiles": "CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1" }, { "compound_id": 2324413, "pref_name": "UK-390957", "inchikey": "VCNSPGHSQPMCFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2O3S2/c1-18(2)11-12-10-15(23(17,19)20)8-9-16(12)21-13-4-6-14(22-3)7-5-13/h4-10H,11H2,1-3H3,(H2,17,19,20)", "smiles": "CSc1ccc(Oc2ccc(S(N)(=O)=O)cc2CN(C)C)cc1" }, { "compound_id": 2320407, "pref_name": "CP1-1189", "inchikey": "DJKNRCWSXSZACF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2O2/c1-9(16)14-11-7-5-10(6-8-11)12(17)15-13(2,3)4/h5-8H,1-4H3,(H,14,16)(H,15,17)", "smiles": "CC(=O)Nc1ccc(C(=O)NC(C)(C)C)cc1" }, { "compound_id": 2138140, "pref_name": "5-(P-HYDROXYPHENYL)-5-PHENYLDANTOIN", "inchikey": "XEEDURHPFVXALT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O3/c18-12-8-6-11(7-9-12)15(10-4-2-1-3-5-10)13(19)16-14(20)17-15/h1-9,18H,(H2,16,17,19,20)", "smiles": "O=C1NC(=O)C(c2ccccc2)(c2ccc(O)cc2)N1" }, { "compound_id": 2320163, "pref_name": "FLORBENAZINE", "inchikey": "GNKGXQHHUUEYQV-BHIYHBOVSA-N", "inchi": "InChI=1S/C21H32FNO3/c1-14(2)9-16-13-23-7-5-15-10-21(26-8-4-6-22)20(25-3)11-17(15)18(23)12-19(16)24/h10-11,14,16,18-19,24H,4-9,12-13H2,1-3H3/t16-,18-,19-/m1/s1", "smiles": "COc1cc2c(cc1OCCCF)CCN1C[C@@H](CC(C)C)[C@H](O)C[C@H]21" }, { "compound_id": 2125600, "pref_name": "VINBLASTINE SULFATE", "inchikey": "KDQAABAKXDWYSZ-PNYVAJAMSA-N", "inchi": "InChI=1S/C46H58N4O9.H2O4S/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7;1-5(2,3)4/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3;(H2,1,2,3,4)/t28-,37-,38+,39+,42-,43+,44+,45-,46-;/m0./s1", "smiles": "CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O" }, { "compound_id": 2318745, "pref_name": "LGD-2941", "inchikey": "HWLLYFXDDGGHOE-BCSUUIJWSA-N", "inchi": "InChI=1S/C17H16F6N2O2/c1-8-2-5-13(15(27)17(21,22)23)25(8)9-3-4-12-10(6-9)11(16(18,19)20)7-14(26)24-12/h3-4,6-8,13,15,27H,2,5H2,1H3,(H,24,26)/t8-,13-,15-/m1/s1", "smiles": "C[C@@H]1CC[C@H]([C@@H](O)C(F)(F)F)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1" }, { "compound_id": 2128338, "pref_name": "TALABOSTAT", "inchikey": "FKCMADOPPWWGNZ-YUMQZZPRSA-N", "inchi": "InChI=1S/C9H19BN2O3/c1-6(2)8(11)9(13)12-5-3-4-7(12)10(14)15/h6-8,14-15H,3-5,11H2,1-2H3/t7-,8-/m0/s1", "smiles": "CC(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O" }, { "compound_id": 2124690, "pref_name": "MITOMYCIN", "inchikey": "NWIBSHFKIJFRCO-WUDYKRTCSA-N", "inchi": "InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1", "smiles": "CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12" }, { "compound_id": 2125834, "pref_name": "ARFORMOTEROL", "inchikey": "BPZSYCZIITTYBL-YJYMSZOUSA-N", "inchi": "InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/m1/s1", "smiles": "COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1" }, { "compound_id": 2125164, "pref_name": "RISEDRONATE SODIUM", "inchikey": "DRFDPXKCEWYIAW-UHFFFAOYSA-M", "inchi": "InChI=1S/C7H11NO7P2.Na/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6;/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15);/q;+1/p-1", "smiles": "O=P([O-])(O)C(O)(Cc1cccnc1)P(=O)(O)O.[Na+]" }, { "compound_id": 2323892, "pref_name": "HYDROXYPROGESTERONE", "inchikey": "DBPWSSGDRRHUNT-CEGNMAFCSA-N", "inchi": "InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1", "smiles": "CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C" }, { "compound_id": 2322226, "pref_name": "INCB-9471", "inchikey": "ZMCJFJZOSKEMOM-DNKZPPIMSA-N", "inchi": "InChI=1S/C30H40F3N5O2/c1-6-40-25-16-22-15-23(30(31,32)33)7-8-24(22)27(25)38-14-13-37(17-19(38)2)29(5)9-11-36(12-10-29)28(39)26-20(3)34-18-35-21(26)4/h7-8,15,18-19,25,27H,6,9-14,16-17H2,1-5H3/t19-,25+,27+/m0/s1", "smiles": "CCO[C@@H]1Cc2cc(C(F)(F)F)ccc2[C@H]1N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C" }, { "compound_id": 2125686, "pref_name": "ACLIDINIUM", "inchikey": "ASMXXROZKSBQIH-VITNCHFBSA-N", "inchi": "InChI=1S/C26H30NO4S2/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2/q+1/t20?,22-,27?/m0/s1", "smiles": "O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1" }, { "compound_id": 2124213, "pref_name": "HYDROCORTISONE SODIUM PHOSPHATE", "inchikey": "RYJIRNNXCHOUTQ-OJJGEMKLSA-L", "inchi": "InChI=1S/C21H31O8P.2Na/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19;;/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H2,26,27,28);;/q;2*+1/p-2/t14-,15-,16-,18+,19-,20-,21-;;/m0../s1", "smiles": "C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+]" }, { "compound_id": 2323835, "pref_name": "METHYL P-TOLUENESULFONYL-L-ARGININATE", "inchikey": "FKMJXALNHKIDOD-LBPRGKRZSA-N", "inchi": "InChI=1S/C14H22N4O4S/c1-10-5-7-11(8-6-10)23(20,21)18-12(13(19)22-2)4-3-9-17-14(15)16/h5-8,12,18H,3-4,9H2,1-2H3,(H4,15,16,17)/t12-/m0/s1", "smiles": "COC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc(C)cc1" }, { "compound_id": 2137774, "pref_name": "1-METHYL-4-NITRO-5-(S-GLUTATHIONYL) IMIDAZOLE", "inchikey": "QEDRSXFCTUSQBY-YUMQZZPRSA-N", "inchi": "InChI=1S/C14H20N6O8S/c1-19-6-17-11(20(27)28)13(19)29-5-8(12(24)16-4-10(22)23)18-9(21)3-2-7(15)14(25)26/h6-8H,2-5,15H2,1H3,(H,16,24)(H,18,21)(H,22,23)(H,25,26)/t7-,8-/m0/s1", "smiles": "Cn1cnc([N+](=O)[O-])c1SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O" }, { "compound_id": 2127341, "pref_name": "METHOHEXITAL", "inchikey": "NZXKDOXHBHYTKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19)", "smiles": "C=CCC1(C(C)C#CCC)C(=O)NC(=O)N(C)C1=O" }, { "compound_id": 2138191, "pref_name": "PHOSPHAMIDE MUSTARD", "inchikey": "RJXQSIKBGKVNRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11Cl2N2O2P/c5-1-3-8(4-2-6)11(7,9)10/h1-4H2,(H3,7,9,10)", "smiles": "NP(=O)(O)N(CCCl)CCCl" }, { "compound_id": 2127364, "pref_name": "MILADEMETAN TOSYLATE", "inchikey": "NHIUKVHKLJSJEA-LINJWFRASA-N", "inchi": "InChI=1S/C30H34Cl2FN5O4.C7H8O3S/c1-28(2)8-10-29(11-9-28)30(18-5-3-15(31)13-19(18)37-27(30)41)21(17-7-12-35-24(32)22(17)33)23(38-29)26(40)36-16-4-6-20(25(34)39)42-14-16;1-6-2-4-7(5-3-6)11(8,9)10/h3,5,7,12-13,16,20-21,23,38H,4,6,8-11,14H2,1-2H3,(H2,34,39)(H,36,40)(H,37,41);2-5H,1H3,(H,8,9,10)/t16-,20+,21+,23-,30-;/m1./s1", "smiles": "CC1(C)CCC2(CC1)N[C@@H](C(=O)N[C@@H]1CC[C@@H](C(N)=O)OC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21.Cc1ccc(S(=O)(=O)O)cc1" }, { "compound_id": 2125612, "pref_name": "WARFARIN POTASSIUM", "inchikey": "WSHYKIAQCMIPTB-UHFFFAOYSA-M", "inchi": "InChI=1S/C19H16O4.K/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22;/h2-10,15,21H,11H2,1H3;/q;+1/p-1", "smiles": "CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O.[K+]" }, { "compound_id": 2320955, "pref_name": "MIDAZOLAM MALEATE", "inchikey": "XYGVIBXOJOOCFR-BTJKTKAUSA-N", "inchi": "InChI=1S/C18H13ClFN3.C4H4O4/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13;5-3(6)1-2-4(7)8/h2-9H,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-", "smiles": "Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2.O=C(O)/C=C\\C(=O)O" }, { "compound_id": 2318892, "pref_name": "TROVAFLOXACIN", "inchikey": "WVPSKSLAZQPAKQ-CDMJZVDBSA-N", "inchi": "InChI=1S/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)/t10-,11+,16+", "smiles": "N[C@H]1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@H]12" }, { "compound_id": 2125312, "pref_name": "SUCRALFATE", "inchikey": "JTZPPHUZZDKEOC-RBQAPOGLSA-A", "inchi": "InChI=1S/C11H20O35S8.16Al.40H2O/c12-47(13,14)36-1-3-4(41-49(18,19)20)5(42-50(21,22)23)6(43-51(24,25)26)9(38-3)39-11(2-37-48(15,16)17)8(45-53(30,31)32)7(44-52(27,28)29)10(40-11)46-54(33,34)35;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3-10H,1-2H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)(H,33,34,35);;;;;;;;;;;;;;;;;40*1H2/q;16*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-48/t3-,4-,5+,6-,7+,8+,9+,10-,11-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m1......................................................../s1", "smiles": "O=S(=O)(OC[C@H]1O[C@@H](O[C@]2(COS(=O)(=O)O[Al](O)O)O[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]2OS(=O)(=O)O[Al](O)O)[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]1OS(=O)(=O)O[Al](O)O)O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O" }, { "compound_id": 2124748, "pref_name": "NEFAZODONE HYDROCHLORIDE", "inchikey": "DYCKFEBIOUQECE-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32ClN5O2.ClH/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22;/h3-6,8-11,20H,2,7,12-19H2,1H3;1H", "smiles": "CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1.Cl" }, { "compound_id": 2319015, "pref_name": "ISOCONAZOLE", "inchikey": "MPIPASJGOJYODL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14Cl4N2O/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21/h1-8,11,18H,9-10H2", "smiles": "Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1" }, { "compound_id": 2322240, "pref_name": "ORDOPIDINE", "inchikey": "UKUPJASJNQDHPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20FNO2S/c1-3-16-9-7-11(8-10-16)12-5-4-6-13(14(12)15)19(2,17)18/h4-6,11H,3,7-10H2,1-2H3", "smiles": "CCN1CCC(c2cccc(S(C)(=O)=O)c2F)CC1" }, { "compound_id": 2323749, "pref_name": "NM-404", "inchikey": "ZOAIEFWMQLYMTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H53INO4P/c1-31(2,3)25-27-35-36(32,33)34-26-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-28-21-23-29(30)24-22-28/h21-24H,4-20,25-27H2,1-3H3", "smiles": "C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCCCCCc1ccc(I)cc1" }, { "compound_id": 2126239, "pref_name": "CHOLINE ALFOSCERATE", "inchikey": "SUHOQUVVVLNYQR-MRVPVSSYSA-N", "inchi": "InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1", "smiles": "C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO" }, { "compound_id": 2125100, "pref_name": "PYRILAMINE MALEATE", "inchikey": "JXYWFNAQESKDNC-BTJKTKAUSA-N", "inchi": "InChI=1S/C17H23N3O.C4H4O4/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15;5-3(6)1-2-4(7)8/h4-11H,12-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-", "smiles": "COc1ccc(CN(CCN(C)C)c2ccccn2)cc1.O=C(O)/C=C\\C(=O)O" }, { "compound_id": 2320665, "pref_name": "OMIDENEPAG ISOPROPYL", "inchikey": "VIQCWEGEHRBLAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H28N6O4S/c1-20(2)36-26(33)17-28-25-8-3-6-22(30-25)19-31(37(34,35)24-7-4-13-27-16-24)18-21-9-11-23(12-10-21)32-15-5-14-29-32/h3-16,20H,17-19H2,1-2H3,(H,28,30)", "smiles": "CC(C)OC(=O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)n1" }, { "compound_id": 2319215, "pref_name": "ACEMANNAN", "inchikey": "XOYXESIZZFUVRD-YGGZJJQXSA-N", "inchi": "InChI=1S/C66H101NO49/c1-18(75)67-33-34(83)42(26(11-68)102-59(33)110-44-29(14-71)106-63(38(87)51(44)97-21(4)78)113-46-30(15-72)107-64(39(88)53(46)99-23(6)80)111-45-28(13-70)103-60(94-10)35(84)50(45)96-20(3)77)109-61-37(86)52(98-22(5)79)48(32(17-74)105-61)114-66-41(90)55(101-25(8)82)56(57(116-66)58(91)92)115-65-40(89)54(100-24(7)81)47(31(16-73)108-65)112-62-36(85)49(95-19(2)76)43(93-9)27(12-69)104-62/h26-57,59-66,68-74,83-90H,11-17H2,1-10H3,(H,67,75)(H,91,92)/t26-,27-,28-,29-,30-,31-,32-,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56+,57+,59+,60-,61+,62+,63+,64+,65+,66-/m1/s1", "smiles": "CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](OC)[C@H](OC(C)=O)[C@@H]8O)[C@H](OC(C)=O)[C@@H]7O)[C@H](OC(C)=O)[C@@H]6O)[C@H](OC(C)=O)[C@@H]5O)[C@@H](O)[C@@H]4NC(C)=O)[C@H](OC(C)=O)[C@@H]3O)[C@H](OC(C)=O)[C@@H]2O)[C@H](OC(C)=O)[C@@H]1O" }, { "compound_id": 2126457, "pref_name": "DEXTROMETHORPHAN HYDROBROMIDE", "inchikey": "MISZALMBODQYFT-URVXVIKDSA-N", "inchi": "InChI=1S/C18H25NO.BrH/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18;/h6-7,12,15,17H,3-5,8-11H2,1-2H3;1H/t15-,17+,18+;/m1./s1", "smiles": "Br.COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3" }, { "compound_id": 2319229, "pref_name": "C-1311", "inchikey": "XJYNBZQTAZDMHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N4O2.2ClH.H2O/c1-3-23(4-2)10-9-21-15-6-7-16-19-18(15)20(26)14-11-13(25)5-8-17(14)24(19)12-22-16;;;/h5-8,11-12,21,25H,3-4,9-10H2,1-2H3;2*1H;1H2", "smiles": "CCN(CC)CCNc1ccc2ncn3c4ccc(O)cc4c(=O)c1c23.Cl.Cl.O" }, { "compound_id": 2125403, "pref_name": "TELAVANCIN", "inchikey": "ONUMZHGUFYIKPM-MXNFEBESSA-N", "inchi": "InChI=1S/C80H106Cl2N11O27P/c1-7-8-9-10-11-12-13-14-21-85-22-23-87-80(5)32-57(115-37(4)71(80)103)119-70-68(102)67(101)55(34-94)118-79(70)120-69-53-28-41-29-54(69)117-52-20-17-40(27-46(52)82)65(99)63-77(109)91-61(78(110)111)43-30-50(96)44(33-86-35-121(112,113)114)66(100)58(43)42-25-38(15-18-49(42)95)59(74(106)93-63)90-75(107)60(41)89-73(105)48(31-56(83)97)88-76(108)62(92-72(104)47(84-6)24-36(2)3)64(98)39-16-19-51(116-53)45(81)26-39/h15-20,25-30,36-37,47-48,55,57,59-65,67-68,70-71,79,84-87,94-96,98-103H,7-14,21-24,31-35H2,1-6H3,(H2,83,97)(H,88,108)(H,89,105)(H,90,107)(H,91,109)(H,92,104)(H,93,106)(H,110,111)(H2,112,113,114)/t37-,47+,48-,55+,57-,59+,60+,61-,62+,63-,64+,65+,67+,68-,70+,71+,79-,80-/m0/s1", "smiles": "CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@H]2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c5cc(O)c(CNCP(=O)(O)O)c(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1O" }, { "compound_id": 2127139, "pref_name": "LANRAPLENIB", "inchikey": "XCIGZBVOUQVIPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25N9O/c24-21-12-25-11-19(28-21)20-13-32-6-5-26-23(32)22(29-20)27-16-1-3-17(4-2-16)30-7-9-31(10-8-30)18-14-33-15-18/h1-6,11-13,18H,7-10,14-15H2,(H2,24,28)(H,27,29)", "smiles": "Nc1cncc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)n1" }, { "compound_id": 2319222, "pref_name": "CHLORPHENOXAMINE", "inchikey": "KKHPNPMTPORSQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22ClNO/c1-18(21-14-13-20(2)3,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16/h4-12H,13-14H2,1-3H3", "smiles": "CN(C)CCOC(C)(c1ccccc1)c1ccc(Cl)cc1" }, { "compound_id": 2123826, "pref_name": "ENASIDENIB MESYLATE", "inchikey": "ORZHZQZYWXEDDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17F6N7O.CH4O3S/c1-17(2,33)9-27-15-30-14(11-4-3-5-12(29-11)18(20,21)22)31-16(32-15)28-10-6-7-26-13(8-10)19(23,24)25;1-5(2,3)4/h3-8,33H,9H2,1-2H3,(H2,26,27,28,30,31,32);1H3,(H,2,3,4)", "smiles": "CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1.CS(=O)(=O)O" }, { "compound_id": 2323616, "pref_name": "PELITINIB", "inchikey": "WVUNYSQLFKLYNI-AATRIKPKSA-N", "inchi": "InChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+", "smiles": "CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C" }, { "compound_id": 2126512, "pref_name": "DOXAPRAM", "inchikey": "XFDJYSQDBULQSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3", "smiles": "CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O" }, { "compound_id": 2127529, "pref_name": "NETIVUDINE", "inchikey": "QLOCVMVCRJOTTM-SDNRWEOFSA-N", "inchi": "InChI=1S/C12H14N2O6/c1-2-3-6-4-14(12(19)13-10(6)18)11-9(17)8(16)7(5-15)20-11/h4,7-9,11,15-17H,5H2,1H3,(H,13,18,19)/t7-,8-,9+,11-/m1/s1", "smiles": "CC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O" }, { "compound_id": 2323754, "pref_name": "VOFOPITANT", "inchikey": "XILNRORTJVDYRH-HKUYNNGSSA-N", "inchi": "InChI=1S/C21H23F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3/t17-,19-/m0/s1", "smiles": "COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1" }, { "compound_id": 2323710, "pref_name": "VARESPLADIB METHYL", "inchikey": "VJYDOJXJUCJUHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N2O5/c1-3-15-20(21(26)22(23)27)19-16(24(15)12-14-8-5-4-6-9-14)10-7-11-17(19)29-13-18(25)28-2/h4-11H,3,12-13H2,1-2H3,(H2,23,27)", "smiles": "CCc1c(C(=O)C(N)=O)c2c(OCC(=O)OC)cccc2n1Cc1ccccc1" }, { "compound_id": 2127197, "pref_name": "LGD-6972", "inchikey": "HKJMCBYPVCGZFB-LDLOPFEMSA-N", "inchi": "InChI=1S/C43H46N2O5S/c1-28-25-29(2)40(30(3)26-28)35-17-21-38(22-18-35)45-42(47)39(27-31-7-9-36(10-8-31)41(46)44-23-24-51(48,49)50)34-13-11-32(12-14-34)33-15-19-37(20-16-33)43(4,5)6/h7-22,25-26,39H,23-24,27H2,1-6H3,(H,44,46)(H,45,47)(H,48,49,50)/t39-/m1/s1", "smiles": "Cc1cc(C)c(-c2ccc(NC(=O)[C@H](Cc3ccc(C(=O)NCCS(=O)(=O)O)cc3)c3ccc(-c4ccc(C(C)(C)C)cc4)cc3)cc2)c(C)c1" }, { "compound_id": 2125430, "pref_name": "TESTOSTERONE CYPIONATE", "inchikey": "HPFVBGJFAYZEBE-ZLQWOROUSA-N", "inchi": "InChI=1S/C27H40O3/c1-26-15-13-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)16-14-23(21)26)30-25(29)12-7-18-5-3-4-6-18/h17-18,21-24H,3-16H2,1-2H3/t21-,22-,23-,24-,26-,27-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1" }, { "compound_id": 2123023, "pref_name": "ANGIOTENSIN II ACETATE", "inchikey": "VBTZKFAHKJXHBA-PIONDTTLSA-N", "inchi": "InChI=1S/C50H71N13O12.C2H4O2/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66;1-2(3)4/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55);1H3,(H,3,4)/t28-,33-,34-,35-,36-,37-,38-,40-,41-;/m0./s1", "smiles": "CC(=O)O.CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O" }, { "compound_id": 2320806, "pref_name": "FEXAPOTIDE TRIFLUTATE", "inchikey": "IBMWAUVJJROIMB-IWEBAUSJSA-N", "inchi": "InChI=1S/C90H163N27O25S.5C2HF3O2/c1-15-48(12)68(95)84(137)110-60(41-67(123)124)81(134)105-55(28-31-64(93)119)75(128)104-56(29-32-65(94)120)77(130)115-69(47(10)11)85(138)111-59(39-45(6)7)80(133)113-62(42-118)82(135)103-54(27-23-37-101-90(98)99)76(129)116-70(49(13)16-2)86(139)108-52(25-19-21-35-92)73(126)109-58(38-44(4)5)79(132)106-57(30-33-66(121)122)78(131)117-71(50(14)17-3)87(140)107-51(24-18-20-34-91)72(125)102-53(26-22-36-100-89(96)97)74(127)114-63(43-143)83(136)112-61(88(141)142)40-46(8)9;5*3-2(4,5)1(6)7/h44-63,68-71,118,143H,15-43,91-92,95H2,1-14H3,(H2,93,119)(H2,94,120)(H,102,125)(H,103,135)(H,104,128)(H,105,134)(H,106,132)(H,107,140)(H,108,139)(H,109,126)(H,110,137)(H,111,138)(H,112,136)(H,113,133)(H,114,127)(H,115,130)(H,116,129)(H,117,131)(H,121,122)(H,123,124)(H,141,142)(H4,96,97,100)(H4,98,99,101);5*(H,6,7)/t48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,68-,69-,70-,71-;;;;;/m0...../s1", "smiles": "CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC)[C@@H](C)CC)C(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F" }, { "compound_id": 2127393, "pref_name": "MK-0752", "inchikey": "XCGJIFAKUZNNOR-QCKZDCLWSA-N", "inchi": "InChI=1S/C21H21ClF2O4S/c22-15-2-5-17(6-3-15)29(27,28)21(18-13-16(23)4-7-19(18)24)11-9-14(10-12-21)1-8-20(25)26/h2-7,13-14H,1,8-12H2,(H,25,26)/t14-,21+", "smiles": "O=C(O)CC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1" }, { "compound_id": 2125104, "pref_name": "PYRVINIUM PAMOATE", "inchikey": "OOPDAHSJBRZRPH-UHFFFAOYSA-L", "inchi": "InChI=1S/2C26H28N3.C23H16O6/c2*1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5;24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h2*6-18H,1-5H3;1-10,24-25H,11H2,(H,26,27)(H,28,29)/q2*+1;/p-2", "smiles": "Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.O=C([O-])c1cc2ccccc2c(Cc2c(O)c(C(=O)[O-])cc3ccccc23)c1O" }, { "compound_id": 2323939, "pref_name": "USL-311", "inchikey": "XNUNVQKARNSSEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H34N6O/c1-19(2)28-15-9-21(10-16-28)29-13-4-14-30(18-17-29)23-6-3-5-22(27-23)24(31)26-20-7-11-25-12-8-20/h3,5-8,11-12,19,21H,4,9-10,13-18H2,1-2H3,(H,25,26,31)", "smiles": "CC(C)N1CCC(N2CCCN(c3cccc(C(=O)Nc4ccncc4)n3)CC2)CC1" }, { "compound_id": 2322046, "pref_name": "BTRX-335140", "inchikey": "CQOJHAJWCDJEAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32FN5O2/c1-4-17-13-20-15(2)22(25-27-16(3)30-33-25)24(29-23(20)21(26)14-17)31-9-5-18(6-10-31)28-19-7-11-32-12-8-19/h13-14,18-19,28H,4-12H2,1-3H3", "smiles": "CCc1cc(F)c2nc(N3CCC(NC4CCOCC4)CC3)c(-c3nc(C)no3)c(C)c2c1" }, { "compound_id": 2126405, "pref_name": "DASABUVIR", "inchikey": "NBRBXGKOEOGLOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27N3O5S/c1-26(2,3)22-15-20(29-11-10-23(30)27-25(29)31)14-21(24(22)34-4)18-7-6-17-13-19(28-35(5,32)33)9-8-16(17)12-18/h6-15,28H,1-5H3,(H,27,30,31)", "smiles": "COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C" }, { "compound_id": 2123906, "pref_name": "ESZOPICLONE", "inchikey": "GBBSUAFBMRNDJC-INIZCTEOSA-N", "inchi": "InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3/t16-/m0/s1", "smiles": "CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1" }, { "compound_id": 2126871, "pref_name": "GLYCOLIC ACID", "inchikey": "AEMRFAOFKBGASW-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)", "smiles": "O=C(O)CO" }, { "compound_id": 2320286, "pref_name": "FOSLINANIB", "inchikey": "ZDWFMAHQGDEALT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13FNO6P/c1-23-14-6-5-11-15(16(14)24-25(20,21)22)13(19)8-12(18-11)9-3-2-4-10(17)7-9/h2-8H,1H3,(H,18,19)(H2,20,21,22)", "smiles": "COc1ccc2[nH]c(-c3cccc(F)c3)cc(=O)c2c1OP(=O)(O)O" }, { "compound_id": 2128975, "pref_name": "GW468816", "inchikey": "XDKRVNKVAKCFGW-FOCLMDBBSA-N", "inchi": "InChI=1S/C20H17ClN2O3/c21-12-6-7-14-16(11-18(20(25)26)22-17(14)10-12)15-8-9-23(19(15)24)13-4-2-1-3-5-13/h1-7,10,18,22H,8-9,11H2,(H,25,26)/b16-15+", "smiles": "O=C(O)C1C/C(=C2/CCN(c3ccccc3)C2=O)c2ccc(Cl)cc2N1" }, { "compound_id": 2319566, "pref_name": "GUANIDINE", "inchikey": "ZRALSGWEFCBTJO-UHFFFAOYSA-N", "inchi": "InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)", "smiles": "N=C(N)N" }, { "compound_id": 2324430, "pref_name": "LEROCICLIB", "inchikey": "YPJRHEKCFKOVRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H34N8O/c1-18(2)32-10-12-33(13-11-32)20-6-7-22(27-16-20)30-25-28-15-19-14-21-24(35)29-17-26(8-4-3-5-9-26)34(21)23(19)31-25/h6-7,14-16,18H,3-5,8-13,17H2,1-2H3,(H,29,35)(H,27,28,30,31)", "smiles": "CC(C)N1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1" }, { "compound_id": 2130731, "pref_name": "PIPERACILLIN", "inchikey": "IVBHGBMCVLDMKU-GXNBUGAJSA-N", "inchi": "InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1", "smiles": "CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)c2ccccc2)C(=O)C1=O" }, { "compound_id": 2125590, "pref_name": "VENETOCLAX", "inchikey": "LQBVNQSMGBZMKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54)", "smiles": "CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1" }, { "compound_id": 2125610, "pref_name": "VORTIOXETINE", "inchikey": "YQNWZWMKLDQSAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3", "smiles": "Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1" }, { "compound_id": 2324606, "pref_name": "ISUZINAXIB HYDROCHLORIDE", "inchikey": "GMFJXGGAGPCRBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N3O.ClH/c1-2-8-14-16(13-9-4-3-5-10-13)19-20(17(14)21)15-11-6-7-12-18-15;/h3-7,9-12,21H,2,8H2,1H3;1H", "smiles": "CCCc1c(-c2ccccc2)nn(-c2ccccn2)c1O.Cl" }, { "compound_id": 2319893, "pref_name": "HYALURONATE", "inchikey": "WCDDVEOXEIYWFB-VXORFPGASA-N", "inchi": "InChI=1S/C14H23NO11/c1-4(17)15-5-2-6(18)7(3-16)24-14(5)26-10-8(19)9(20)13(23)25-11(10)12(21)22/h5-11,13-14,16,18-20,23H,2-3H2,1H3,(H,15,17)(H,21,22)/t5-,6+,7-,8-,9-,10+,11+,13-,14+/m1/s1", "smiles": "CC(=O)N[C@@H]1C[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](C(=O)O)O[C@@H](O)[C@H](O)[C@H]1O" }, { "compound_id": 2137874, "pref_name": "5-HYDROXYNORKETAMINE", "inchikey": "JNIMTHZVAYLUSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14ClNO2/c13-10-4-2-1-3-9(10)12(14)6-5-8(15)7-11(12)16/h1-4,8,15H,5-7,14H2", "smiles": "NC1(c2ccccc2Cl)CCC(O)CC1=O" }, { "compound_id": 2127274, "pref_name": "MAFOSFAMIDE", "inchikey": "PBUUPFTVAPUWDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H19Cl2N2O5PS2/c10-2-4-13(5-3-11)19(14)12-9(1-6-18-19)20-7-8-21(15,16)17/h9H,1-8H2,(H,12,14)(H,15,16,17)", "smiles": "O=P1(N(CCCl)CCCl)NC(SCCS(=O)(=O)O)CCO1" }, { "compound_id": 2127532, "pref_name": "NEVANIMIBE HYDROCHLORIDE", "inchikey": "SDOOGTHIDFZUNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H39N3O.ClH/c1-19(2)23-10-9-11-24(20(3)4)25(23)29-26(31)28-18-27(16-7-8-17-27)21-12-14-22(15-13-21)30(5)6;/h9-15,19-20H,7-8,16-18H2,1-6H3,(H2,28,29,31);1H", "smiles": "CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(N(C)C)cc2)CCCC1.Cl" }, { "compound_id": 2137913, "pref_name": "DESMETHYL-6-METHYL-2-NAPHTHYLACETIC ACID", "inchikey": "YNECZMXVHIGGSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O3/c13-11-4-3-9-5-8(6-12(14)15)1-2-10(9)7-11/h1-5,7,13H,6H2,(H,14,15)", "smiles": "O=C(O)Cc1ccc2cc(O)ccc2c1" }, { "compound_id": 2321900, "pref_name": "PROPAMIDINE", "inchikey": "WTFXJFJYEJZMFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N4O2/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21/h2-9H,1,10-11H2,(H3,18,19)(H3,20,21)", "smiles": "N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2)cc1" }, { "compound_id": 2320892, "pref_name": "THIOPROPAZATE HYDROCHLORIDE", "inchikey": "DRLLEHPFGRESBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28ClN3O2S.2ClH/c1-18(28)29-16-15-26-13-11-25(12-14-26)9-4-10-27-20-5-2-3-6-22(20)30-23-8-7-19(24)17-21(23)27;;/h2-3,5-8,17H,4,9-16H2,1H3;2*1H", "smiles": "CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.Cl.Cl" }, { "compound_id": 2128709, "pref_name": "XANOMELINE TARTRATE", "inchikey": "SJSVWTMVMBGIHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H23N3OS.C4H6O6/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12;5-1(3(7)8)2(6)4(9)10/h8H,3-7,9-11H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)", "smiles": "CCCCCCOc1nsnc1C1=CCCN(C)C1.O=C(O)C(O)C(O)C(=O)O" }, { "compound_id": 2125437, "pref_name": "TETRACYCLINE PHOSPHATE COMPLEX", "inchikey": "WXDJNRXQVCECPF-FMZCEJRJSA-N", "inchi": "InChI=1S/C22H24N2O8.H3O4P/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28;1-5(2,3)4/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30);(H3,1,2,3,4)/t9-,10-,15-,21+,22-;/m0./s1", "smiles": "CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12.O=P(O)(O)O" }, { "compound_id": 2124387, "pref_name": "ISOSULFAN BLUE", "inchikey": "YFKDCGWIINMRQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H32N2O6S2/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-19-24(36(30,31)32)17-18-26(25)37(33,34)35/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35)", "smiles": "CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)O)cc1" }, { "compound_id": 2322287, "pref_name": "MAGNESIUM SULFATE ANHYDROUS", "inchikey": "CSNNHWWHGAXBCP-UHFFFAOYSA-L", "inchi": "InChI=1S/Mg.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2", "smiles": "O=S(=O)([O-])[O-].[Mg+2]" }, { "compound_id": 2319256, "pref_name": "SULFUR, PRECIPITATED", "inchikey": "NINIDFKCEFEMDL-UHFFFAOYSA-N", "inchi": "InChI=1S/S", "smiles": "[S]" }, { "compound_id": 2321744, "pref_name": "PHENYLALANINE", "inchikey": "COLNVLDHVKWLRT-QMMMGPOBSA-N", "inchi": "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1", "smiles": "N[C@@H](Cc1ccccc1)C(=O)O" }, { "compound_id": 2124979, "pref_name": "PILOCARPINE", "inchikey": "QCHFTSOMWOSFHM-WPRPVWTQSA-N", "inchi": "InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1", "smiles": "CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C" }, { "compound_id": 2125525, "pref_name": "TRIFLUOPERAZINE HYDROCHLORIDE", "inchikey": "RIULCFSTKRDHBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24F3N3S.ClH/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24;/h2-3,5-8,15H,4,9-14H2,1H3;1H", "smiles": "CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.Cl" }, { "compound_id": 2324564, "pref_name": "D-GALACTOSE", "inchikey": "WQZGKKKJIJFFOK-SVZMEOIVSA-N", "inchi": "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1", "smiles": "OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O" }, { "compound_id": 2127383, "pref_name": "MITIGLINIDE", "inchikey": "WPGGHFDDFPHPOB-BBWFWOEESA-N", "inchi": "InChI=1S/C19H25NO3/c21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13H2,(H,22,23)/t15-,16+,17-/m0/s1", "smiles": "O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1" }, { "compound_id": 2125540, "pref_name": "TRIPELENNAMINE CITRATE", "inchikey": "GGRBYIUPUOYRLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21N3.C6H8O7/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-11H,12-14H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)", "smiles": "CN(C)CCN(Cc1ccccc1)c1ccccn1.O=C(O)CC(O)(CC(=O)O)C(=O)O" }, { "compound_id": 2321096, "pref_name": "ALBITIAZOLIUM BROMIDE", "inchikey": "AFJCGBHHSKAACR-UHFFFAOYSA-L", "inchi": "InChI=1S/C24H42N2O2S2.2BrH/c1-21-23(13-17-27)29-19-25(21)15-11-9-7-5-3-4-6-8-10-12-16-26-20-30-24(14-18-28)22(26)2;;/h19-20,27-28H,3-18H2,1-2H3;2*1H/q+2;;/p-2", "smiles": "Cc1c(CCO)sc[n+]1CCCCCCCCCCCC[n+]1csc(CCO)c1C.[Br-].[Br-]" }, { "compound_id": 2321028, "pref_name": "PEPTIDE T", "inchikey": "IWHCAJPPWOMXNW-LYKMMFCUSA-N", "inchi": "InChI=1S/C35H55N9O16/c1-13(36)28(52)40-22(12-45)31(55)41-25(15(3)47)33(57)43-26(16(4)48)34(58)42-24(14(2)46)32(56)39-21(11-23(37)51)29(53)38-20(10-18-6-8-19(50)9-7-18)30(54)44-27(17(5)49)35(59)60/h6-9,13-17,20-22,24-27,45-50H,10-12,36H2,1-5H3,(H2,37,51)(H,38,53)(H,39,56)(H,40,52)(H,41,55)(H,42,58)(H,43,57)(H,44,54)(H,59,60)/t13-,14+,15+,16+,17+,20-,21-,22-,24-,25-,26-,27-/m0/s1", "smiles": "C[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O" }, { "compound_id": 2123003, "pref_name": "AMODIAQUINE HYDROCHLORIDE", "inchikey": "KBTNVJNLEFHBSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22ClN3O.ClH/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19;/h5-12,25H,3-4,13H2,1-2H3,(H,22,23);1H", "smiles": "CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O.Cl" }, { "compound_id": 2320957, "pref_name": "DIHOMO-GAMMA-LINOLENIC ACID", "inchikey": "HOBAELRKJCKHQD-QNEBEIHSSA-N", "inchi": "InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-", "smiles": "CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)O" }, { "compound_id": 2123947, "pref_name": "ETRAVIRINE", "inchikey": "PYGWGZALEOIKDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)", "smiles": "Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br" }, { "compound_id": 2126352, "pref_name": "CUDC-101", "inchikey": "PLIVFNIUGLLCEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26N4O4/c1-3-17-9-8-10-18(13-17)27-24-19-14-22(21(31-2)15-20(19)25-16-26-24)32-12-7-5-4-6-11-23(29)28-30/h1,8-10,13-16,30H,4-7,11-12H2,2H3,(H,28,29)(H,25,26,27)", "smiles": "C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1" }, { "compound_id": 2128121, 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}, { "compound_id": 2129857, "pref_name": "NETUPITANT", "inchikey": "WAXQNWCZJDTGBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H32F6N4O/c1-19-8-6-7-9-23(19)24-17-26(40-12-10-38(4)11-13-40)37-18-25(24)39(5)27(41)28(2,3)20-14-21(29(31,32)33)16-22(15-20)30(34,35)36/h6-9,14-18H,10-13H2,1-5H3", "smiles": "Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1" }, { "compound_id": 2137878, "pref_name": "7 ALPHA-THIOMETHYL SPIROLACTONE", "inchikey": "FWRDLPQBEOKIRE-RJKHXGPOSA-N", "inchi": "InChI=1S/C23H32O3S/c1-21-8-4-15(24)12-14(21)13-18(27-3)20-16(21)5-9-22(2)17(20)6-10-23(22)11-7-19(25)26-23/h12,16-18,20H,4-11,13H2,1-3H3/t16-,17-,18+,20+,21-,22-,23+/m0/s1", "smiles": "CS[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]21" }, { "compound_id": 2324335, "pref_name": "ENISAMIUM IODIDE", "inchikey": "ILSOAHPXYZRFBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O.HI/c1-16-9-7-13(8-10-16)14(17)15-11-12-5-3-2-4-6-12;/h2-10H,11H2,1H3;1H", "smiles": "C[n+]1ccc(C(=O)NCc2ccccc2)cc1.[I-]" }, { "compound_id": 2324896, "pref_name": "O-(2-FLUOROETHYL)-L-TYROSINE", "inchikey": "QZZYPHBVOQMBAT-JTQLQIEISA-N", "inchi": "InChI=1S/C11H14FNO3/c12-5-6-16-9-3-1-8(2-4-9)7-10(13)11(14)15/h1-4,10H,5-7,13H2,(H,14,15)/t10-/m0/s1", "smiles": "N[C@@H](Cc1ccc(OCCF)cc1)C(=O)O" }, { "compound_id": 2319478, "pref_name": "LINERIXIBAT", "inchikey": "CZGVOBIGEBDYTP-VSGBNLITSA-N", "inchi": "InChI=1S/C28H38N2O7S/c1-4-6-12-28(5-2)18-38(35,36)24-13-20(17-29-21(14-25(31)32)15-26(33)34)23(37-3)16-22(24)27(30-28)19-10-8-7-9-11-19/h7-11,13,16,21,27,29-30H,4-6,12,14-15,17-18H2,1-3H3,(H,31,32)(H,33,34)/t27-,28-/m1/s1", "smiles": "CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(CC(=O)O)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1" }, { "compound_id": 2123709, "pref_name": "DIMENHYDRINATE", "inchikey": "NFLLKCVHYJRNRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO.C7H7ClN4O2/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h3-12,17H,13-14H2,1-2H3;1-2H3,(H,9,10)", "smiles": "CN(C)CCOC(c1ccccc1)c1ccccc1.Cn1c(=O)c2[nH]c(Cl)nc2n(C)c1=O" }, { "compound_id": 2124233, "pref_name": "IBANDRONATE SODIUM", "inchikey": "VBDRTGFACFYFCT-UHFFFAOYSA-M", "inchi": "InChI=1S/C9H23NO7P2.Na.H2O/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17;;/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17);;1H2/q;+1;/p-1", "smiles": "CCCCCN(C)CCC(O)(P(=O)([O-])O)P(=O)(O)O.O.[Na+]" }, { "compound_id": 2138168, "pref_name": "3-OH VALPROIC ACID", "inchikey": "LLPFTSMZBSRZDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O3/c1-3-5-6(8(10)11)7(9)4-2/h6-7,9H,3-5H2,1-2H3,(H,10,11)", "smiles": "CCCC(C(=O)O)C(O)CC" }, { "compound_id": 2124674, "pref_name": "MIDAZOLAM HYDROCHLORIDE", "inchikey": "PLYSCVSCYOQVRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13ClFN3.ClH/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13;/h2-9H,10H2,1H3;1H", "smiles": "Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2.Cl" }, { "compound_id": 2323665, "pref_name": "1,1'-METHYLENEBIS(4-((HYDROXYIMINO)METHYL)-PYRIDINIUM) DIMETHANESULFONATE", "inchikey": "LIBNJJLUCYWGII-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N4O2.2CH4O3S/c18-14-9-12-1-5-16(6-2-12)11-17-7-3-13(4-8-17)10-15-19;2*1-5(2,3)4/h1-10H,11H2;2*1H3,(H,2,3,4)", "smiles": "CS(=O)(=O)[O-].CS(=O)(=O)[O-].ON=Cc1cc[n+](C[n+]2ccc(C=NO)cc2)cc1" }, { "compound_id": 2125238, "pref_name": "SIMEPREVIR SODIUM", "inchikey": "LLXQGDWGCCKOQP-MVZLLIIPSA-M", "inchi": "InChI=1S/C38H47N5O7S2.Na/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25;/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H2,41,42,44,46);/q;+1/p-1/b10-8-;/t23-,24-,27-,28-,38-;/m1./s1", "smiles": "COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)[N-]S(=O)(=O)C6CC6)C[C@H]5/C=C\\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.[Na+]" }, { "compound_id": 2324301, "pref_name": "CIRAPARANTAG", "inchikey": "HRDUUSCYRPOMSO-ROUUACIJSA-N", "inchi": "InChI=1S/C22H48N12O2/c23-17(5-1-7-31-21(25)26)19(35)29-9-3-11-33-13-15-34(16-14-33)12-4-10-30-20(36)18(24)6-2-8-32-22(27)28/h17-18H,1-16,23-24H2,(H,29,35)(H,30,36)(H4,25,26,31)(H4,27,28,32)/t17-,18-/m0/s1", "smiles": "N=C(N)NCCC[C@H](N)C(=O)NCCCN1CCN(CCCNC(=O)[C@@H](N)CCCNC(=N)N)CC1" }, { "compound_id": 2319695, "pref_name": "RODATRISTAT ETHYL", "inchikey": "TZSZZENYCISATO-WIOPSUGQSA-N", "inchi": "InChI=1S/C29H31ClF3N5O3/c1-2-40-26(39)22-16-28(17-35-22)10-12-38(13-11-28)23-15-24(37-27(34)36-23)41-25(29(31,32)33)20-9-8-19(30)14-21(20)18-6-4-3-5-7-18/h3-9,14-15,22,25,35H,2,10-13,16-17H2,1H3,(H2,34,36,37)/t22-,25+/m0/s1", "smiles": "CCOC(=O)[C@@H]1CC2(CCN(c3cc(O[C@H](c4ccc(Cl)cc4-c4ccccc4)C(F)(F)F)nc(N)n3)CC2)CN1" }, { "compound_id": 2127607, "pref_name": "OLUMACOSTAT GLASARETIL", "inchikey": "FYJLDICZGDFWKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H43NO7/c1-4-6-7-8-9-10-11-12-13-14-15-16-19-32-25-18-17-22(34-25)26(30)33-21-23(28)27(3)20-24(29)31-5-2/h17-18H,4-16,19-21H2,1-3H3", "smiles": "CCCCCCCCCCCCCCOc1ccc(C(=O)OCC(=O)N(C)CC(=O)OCC)o1" }, { "compound_id": 2324254, "pref_name": "DACLATASVIR DIHYDROCHLORIDE", "inchikey": "BVZLLUDATICXCI-JMSCDMLISA-N", "inchi": "InChI=1S/C40H50N8O6.2ClH/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6;;/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52);2*1H/t31-,32-,33-,34-;;/m0../s1", "smiles": "COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.Cl.Cl" }, { "compound_id": 2319865, "pref_name": "PROPANIDID", "inchikey": "KEJXLQUPYHWCNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H27NO5/c1-5-10-23-18(21)12-14-8-9-15(16(11-14)22-4)24-13-17(20)19(6-2)7-3/h8-9,11H,5-7,10,12-13H2,1-4H3", "smiles": "CCCOC(=O)Cc1ccc(OCC(=O)N(CC)CC)c(OC)c1" }, { "compound_id": 2125296, "pref_name": "SPIRAPRIL HYDROCHLORIDE", "inchikey": "CLDOLNORSLLQDI-OOAIBONUSA-N", "inchi": "InChI=1S/C22H30N2O5S2.ClH/c1-3-29-21(28)17(10-9-16-7-5-4-6-8-16)23-15(2)19(25)24-14-22(30-11-12-31-22)13-18(24)20(26)27;/h4-8,15,17-18,23H,3,9-14H2,1-2H3,(H,26,27);1H/t15-,17-,18-;/m0./s1", "smiles": "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2.Cl" }, { "compound_id": 2124502, "pref_name": "LITHIUM CARBONATE", "inchikey": "XGZVUEUWXADBQD-UHFFFAOYSA-L", "inchi": "InChI=1S/CH2O3.2Li/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2", "smiles": "O=C([O-])[O-].[Li+].[Li+]" }, { "compound_id": 2123796, "pref_name": "EFINACONAZOLE", "inchikey": "NFEZZTICAUWDHU-RDTXWAMCSA-N", "inchi": "InChI=1S/C18H22F2N4O/c1-13-5-7-23(8-6-13)14(2)18(25,10-24-12-21-11-22-24)16-4-3-15(19)9-17(16)20/h3-4,9,11-12,14,25H,1,5-8,10H2,2H3/t14-,18-/m1/s1", "smiles": "C=C1CCN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1" }, { "compound_id": 2319465, "pref_name": "PIVAMPICILLIN", "inchikey": "ZEMIJUDPLILVNQ-ZXFNITATSA-N", "inchi": "InChI=1S/C22H29N3O6S/c1-21(2,3)20(29)31-11-30-19(28)15-22(4,5)32-18-14(17(27)25(15)18)24-16(26)13(23)12-9-7-6-8-10-12/h6-10,13-15,18H,11,23H2,1-5H3,(H,24,26)/t13-,14-,15+,18-/m1/s1", "smiles": "CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C" }, { "compound_id": 2126334, "pref_name": "CPI-1205", "inchikey": "HPODOLXTMDHLLC-QGZVFWFLSA-N", "inchi": "InChI=1S/C27H33F3N4O3/c1-16-13-23(37-4)21(25(35)32-16)14-31-26(36)24-18(3)34(22-8-6-5-7-20(22)24)17(2)19-9-11-33(12-10-19)15-27(28,29)30/h5-8,13,17,19H,9-12,14-15H2,1-4H3,(H,31,36)(H,32,35)/t17-/m1/s1", "smiles": "COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC(F)(F)F)CC2)c2ccccc12" }, { "compound_id": 2322035, "pref_name": "CRESOL", "inchikey": "QTWJRLJHJPIABL-UHFFFAOYSA-N", "inchi": "InChI=1S/3C7H8O/c1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8/h3*2-5,8H,1H3", "smiles": "Cc1ccc(O)cc1.Cc1cccc(O)c1.Cc1ccccc1O" }, { "compound_id": 2133093, "pref_name": "SULFADIAZINE, SILVER", "inchikey": "UEJSSZHHYBHCEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9N4O2S.Ag/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10;/h1-7H,11H2;/q-1;+1", "smiles": "Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1.[Ag+]" }, { "compound_id": 2320197, "pref_name": "CORTODOXONE", "inchikey": "WHBHBVVOGNECLV-OBQKJFGGSA-N", "inchi": "InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO" }, { "compound_id": 2125944, "pref_name": "BENFOTIAMINE", "inchikey": "BTNNPSLJPBRMLZ-GHRIWEEISA-N", "inchi": "InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)/b17-13+", "smiles": "C/C(=C(/CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N" }, { "compound_id": 2124243, "pref_name": "ICATIBANT ACETATE", "inchikey": "HKMZRZUEADSZDQ-DZJWSCHMSA-N", "inchi": "InChI=1S/C59H89N19O13S.C2H4O2/c60-37(14-5-19-67-57(61)62)48(82)72-38(15-6-20-68-58(63)64)52(86)75-22-8-18-43(75)54(88)77-30-35(80)26-44(77)50(84)70-28-47(81)71-40(27-36-13-9-23-92-36)49(83)74-41(31-79)53(87)76-29-34-12-2-1-10-32(34)24-46(76)55(89)78-42-17-4-3-11-33(42)25-45(78)51(85)73-39(56(90)91)16-7-21-69-59(65)66;1-2(3)4/h1-2,9-10,12-13,23,33,35,37-46,79-80H,3-8,11,14-22,24-31,60H2,(H,70,84)(H,71,81)(H,72,82)(H,73,85)(H,74,83)(H,90,91)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69);1H3,(H,3,4)/t33-,35+,37+,38-,39-,40-,41-,42-,43-,44-,45-,46+;/m0./s1", "smiles": "CC(=O)O.N=C(N)NCCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](N)CCCNC(=N)N)C(=O)O" }, { "compound_id": 2128711, "pref_name": "XENON", "inchikey": "FHNFHKCVQCLJFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/Xe", "smiles": "[Xe]" }, { "compound_id": 2127469, "pref_name": "NAFARELIN", "inchikey": "PPXLVGBVOZLEIW-ITQXDASVSA-N", "inchi": "InChI=1S/C66H83N17O13/c1-36(2)26-48(58(89)76-47(16-8-24-71-66(68)69)65(96)83-25-9-17-54(83)64(95)73-33-55(67)86)77-60(91)50(28-39-12-7-11-38-10-3-4-13-43(38)39)79-59(90)49(27-37-18-20-42(85)21-19-37)78-63(94)53(34-84)82-61(92)51(29-40-31-72-45-15-6-5-14-44(40)45)80-62(93)52(30-41-32-70-35-74-41)81-57(88)46-22-23-56(87)75-46/h3-7,10-15,18-21,31-32,35-36,46-54,72,84-85H,8-9,16-17,22-30,33-34H2,1-2H3,(H2,67,86)(H,70,74)(H,73,95)(H,75,87)(H,76,89)(H,77,91)(H,78,94)(H,79,90)(H,80,93)(H,81,88)(H,82,92)(H4,68,69,71)/t46-,47-,48-,49-,50+,51-,52-,53-,54-/m0/s1", "smiles": "CC(C)C[C@H](NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O" }, { "compound_id": 2124593, "pref_name": "MERCAPTOPURINE", "inchikey": "WFFQYWAAEWLHJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4N4S.H2O/c10-5-3-4(7-1-6-3)8-2-9-5;/h1-2H,(H2,6,7,8,9,10);1H2", "smiles": "O.Sc1ncnc2nc[nH]c12" }, { "compound_id": 2124400, "pref_name": "IXAZOMIB CITRATE", "inchikey": "MBOMYENWWXQSNW-AWEZNQCLSA-N", "inchi": "InChI=1S/C20H23BCl2N2O9/c1-10(2)5-14(21-33-19(32)20(34-21,7-16(27)28)8-17(29)30)25-15(26)9-24-18(31)12-6-11(22)3-4-13(12)23/h3-4,6,10,14H,5,7-9H2,1-2H3,(H,24,31)(H,25,26)(H,27,28)(H,29,30)/t14-/m0/s1", "smiles": "CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(=O)C(CC(=O)O)(CC(=O)O)O1" }, { "compound_id": 2138362, "pref_name": "M4", "inchikey": "OOKMDHDJLHIQPI-WMZOPIPTSA-N", "inchi": "InChI=1S/C22H26N4O6S/c23-16(22(31)32)8-9-19(27)26-18(21(30)25-11-20(28)29)13-33-12-14-4-6-15(7-5-14)17-3-1-2-10-24-17/h1-7,10,16,18H,8-9,11-13,23H2,(H,25,30)(H,26,27)(H,28,29)(H,31,32)/t16-,18-/m0/s1", "smiles": "N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(-c2ccccn2)cc1)C(=O)NCC(=O)O)C(=O)O" }, { "compound_id": 2123727, "pref_name": "DIRITHROMYCIN", "inchikey": "WLOHNSSYAXHWNR-GDLCQVGZSA-N", "inchi": "InChI=1S/C42H78N2O14/c1-15-29-42(10,49)37-24(4)32(43-30(56-37)21-52-17-16-50-13)22(2)19-40(8,48)36(58-39-33(45)28(44(11)12)18-23(3)53-39)25(5)34(26(6)38(47)55-29)57-31-20-41(9,51-14)35(46)27(7)54-31/h22-37,39,43,45-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29?,30-,31+,32+,33-,34+,35+,36-,37-,39+,40-,41-,42-/m1/s1", "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)O[C@H]([C@H]2C)[C@]1(C)O" }, { "compound_id": 2321121, "pref_name": "TEBANICLINE", "inchikey": "MKTAGSRKQIGEBH-SSDOTTSWSA-N", "inchi": "InChI=1S/C9H11ClN2O/c10-9-2-1-8(5-12-9)13-6-7-3-4-11-7/h1-2,5,7,11H,3-4,6H2/t7-/m1/s1", "smiles": "Clc1ccc(OC[C@H]2CCN2)cn1" }, { "compound_id": 2319614, "pref_name": "FUSIDATE SODIUM", "inchikey": "HJHVQCXHVMGZNC-JCJNLNMISA-M", "inchi": "InChI=1S/C31H48O6.Na/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32;/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36);/q;+1/p-1/b26-20-;/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-;/m0./s1", "smiles": "CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\\CCC=C(C)C)C(=O)[O-].[Na+]" }, { "compound_id": 2127770, "pref_name": "PF-04217903", "inchikey": "PDMUGYOXRHVNMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N8O/c28-7-6-26-12-15(9-22-26)17-10-21-18-19(23-17)27(25-24-18)11-13-3-4-16-14(8-13)2-1-5-20-16/h1-5,8-10,12,28H,6-7,11H2", "smiles": "OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1" }, { "compound_id": 2125040, "pref_name": "PRASTERONE", "inchikey": "FMGSKLZLMKYGDP-USOAJAOKSA-N", "inchi": "InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CCC2=O" }, { "compound_id": 2124236, "pref_name": "IBUPROFEN", "inchikey": "HEFNNWSXXWATRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)", "smiles": "CC(C)Cc1ccc(C(C)C(=O)O)cc1" }, { "compound_id": 2123612, "pref_name": "DELAFLOXACIN MEGLUMINE", "inchikey": "AHJGUEMIZPMAMR-WZTVWXICSA-N", "inchi": "InChI=1S/C18H12ClF3N4O4.C7H17NO5/c19-12-13-7(1-9(20)14(12)25-3-6(27)4-25)15(28)8(18(29)30)5-26(13)17-11(22)2-10(21)16(23)24-17;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-2,5-6,27H,3-4H2,(H2,23,24)(H,29,30);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1", "smiles": "CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F" }, { "compound_id": 2319641, "pref_name": "RELENOPRIDE", "inchikey": "KGMMSPVVHZGPHL-NRFANRHFSA-N", "inchi": "InChI=1S/C24H30ClFN4O4/c1-33-22-13-20(27)19(25)12-18(22)23(31)29-14-15-6-9-30(10-7-15)11-8-21(34-24(28)32)16-2-4-17(26)5-3-16/h2-5,12-13,15,21H,6-11,14,27H2,1H3,(H2,28,32)(H,29,31)/t21-/m0/s1", "smiles": "COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CC[C@H](OC(N)=O)c2ccc(F)cc2)CC1" }, { "compound_id": 2127143, "pref_name": "LARAZOTIDE", "inchikey": "ORFLZNAGUTZRLQ-ZMBVWFSWSA-N", "inchi": "InChI=1S/C32H55N9O10/c1-16(2)12-20(38-30(49)26(17(3)4)39-24(44)14-35-23(43)13-33)28(47)40-27(18(5)6)31(50)37-19(9-10-22(34)42)32(51)41-11-7-8-21(41)29(48)36-15-25(45)46/h16-21,26-27H,7-15,33H2,1-6H3,(H2,34,42)(H,35,43)(H,36,48)(H,37,50)(H,38,49)(H,39,44)(H,40,47)(H,45,46)/t19-,20-,21-,26-,27-/m0/s1", "smiles": "CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CN)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)C(C)C" }, { "compound_id": 2319440, "pref_name": "ITASETRON", "inchikey": "RWXRJSRJIITQAK-ZSBIGDGJSA-N", "inchi": "InChI=1S/C16H20N4O2/c1-19-11-6-7-12(19)9-10(8-11)17-15(21)20-14-5-3-2-4-13(14)18-16(20)22/h2-5,10-12H,6-9H2,1H3,(H,17,21)(H,18,22)/t10-,11+,12-", "smiles": "CN1[C@H]2CC[C@@H]1C[C@H](NC(=O)n1c(=O)[nH]c3ccccc31)C2" }, { "compound_id": 2125613, "pref_name": "WARFARIN SODIUM", "inchikey": "KYITYFHKDODNCQ-UHFFFAOYSA-M", "inchi": "InChI=1S/C19H16O4.Na/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22;/h2-10,15,21H,11H2,1H3;/q;+1/p-1", "smiles": "CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O.[Na+]" }, { "compound_id": 2125306, "pref_name": "STIRIPENTOL", "inchikey": "IBLNKMRFIPWSOY-FNORWQNLSA-N", "inchi": "InChI=1S/C14H18O3/c1-14(2,3)13(15)7-5-10-4-6-11-12(8-10)17-9-16-11/h4-8,13,15H,9H2,1-3H3/b7-5+", "smiles": "CC(C)(C)C(O)/C=C/c1ccc2c(c1)OCO2" }, { "compound_id": 2125047, "pref_name": "PREDNISOLONE", "inchikey": "OIGNJSKKLXVSLS-VWUMJDOOSA-N", "inchi": "InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1", "smiles": "C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO" }, { "compound_id": 2126028, "pref_name": "BMS-823778", "inchikey": "MQBBSMNIRWXALO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClN3O.ClH/c1-17(2,23)14-4-3-11-22-15(14)20-21-16(22)18(9-10-18)12-5-7-13(19)8-6-12;/h3-8,11,23H,9-10H2,1-2H3;1H", "smiles": "CC(C)(O)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12.Cl" }, { "compound_id": 2321375, "pref_name": "TRICHLOROETHYLENE", "inchikey": "XSTXAVWGXDQKEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C2HCl3/c3-1-2(4)5/h1H", "smiles": "ClC=C(Cl)Cl" }, { "compound_id": 2320058, "pref_name": "RAZOXANE", "inchikey": "BMKDZUISNHGIBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)", "smiles": "CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1" }, { "compound_id": 2124127, "pref_name": "GRANISETRON", "inchikey": "MFWNKCLOYSRHCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)", "smiles": "CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2" }, { "compound_id": 2126561, "pref_name": "ELINOGREL", "inchikey": "LGSDFTPAICUONK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15ClFN5O5S2/c1-23-15-9-14-12(8-13(15)22)18(28)27(20(30)25-14)11-4-2-10(3-5-11)24-19(29)26-34(31,32)17-7-6-16(21)33-17/h2-9,23H,1H3,(H,25,30)(H2,24,26,29)", "smiles": "CNc1cc2[nH]c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)c2cc1F" }, { "compound_id": 2318982, "pref_name": "CETRIMIDE", "inchikey": "GLFDLEXFOHUASB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H38N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4/h5-17H2,1-4H3/q+1", "smiles": "CCCCCCCCCCCCCC[N+](C)(C)C" }, { "compound_id": 2126382, "pref_name": "DALCETRAPIB", "inchikey": "YZQLWPMZQVHJED-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H35NO2S/c1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4/h8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3,(H,24,26)", "smiles": "CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1" }, { "compound_id": 2125604, "pref_name": "VISMODEGIB", "inchikey": "BPQMGSKTAYIVFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)", "smiles": "CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1" }, { "compound_id": 2319618, "pref_name": "UK432097", "inchikey": "ZOTHAEBAWXWVID-HXEFRTELSA-N", "inchi": "InChI=1S/C40H47N11O6/c1-2-41-37(54)33-31(52)32(53)39(57-33)51-24-46-30-34(45-23-28(25-11-5-3-6-12-25)26-13-7-4-8-14-26)48-35(49-36(30)51)38(55)43-19-20-44-40(56)47-27-16-21-50(22-17-27)29-15-9-10-18-42-29/h3-15,18,24,27-28,31-33,39,52-53H,2,16-17,19-23H2,1H3,(H,41,54)(H,43,55)(H2,44,47,56)(H,45,48,49)/t31-,32+,33-,39+/m0/s1", "smiles": "CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCNC(=O)NC4CCN(c5ccccn5)CC4)nc32)[C@H](O)[C@@H]1O" }, { "compound_id": 2321487, "pref_name": "PROMAZINE", "inchikey": "ZGUGWUXLJSTTMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3", "smiles": "CN(C)CCCN1c2ccccc2Sc2ccccc21" }, { "compound_id": 2318768, "pref_name": "BUTAMBEN PICRATE", "inchikey": "ATAGSVCDFKGYPE-UHFFFAOYSA-N", "inchi": "InChI=1S/2C11H15NO2.C6H3N3O7/c2*1-2-3-8-14-11(13)9-4-6-10(12)7-5-9;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2*4-7H,2-3,8,12H2,1H3;1-2,10H", "smiles": "CCCCOC(=O)c1ccc(N)cc1.CCCCOC(=O)c1ccc(N)cc1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1" }, { "compound_id": 2319084, "pref_name": "BETADEX", "inchikey": "WHGYBXFWUBPSRW-FOUAGVGXSA-N", "inchi": "InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1", "smiles": "OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O" }, { "compound_id": 2130769, "pref_name": "SUCROSE", "inchikey": "CZMRCDWAGMRECN-UGDNZRGBSA-N", "inchi": "InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1", "smiles": "OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" }, { "compound_id": 2322353, "pref_name": "ARASERTACONAZOLE", "inchikey": "JLGKQTAYUIMGRK-IBGZPJMESA-N", "inchi": "InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2/t19-/m0/s1", "smiles": "Clc1ccc([C@H](Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1" }, { "compound_id": 2126994, "pref_name": "IMIDAFENACIN", "inchikey": "SQKXYSGRELMAAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21N3O/c1-16-22-13-15-23(16)14-12-20(19(21)24,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,13,15H,12,14H2,1H3,(H2,21,24)", "smiles": "Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1" }, { "compound_id": 2324873, "pref_name": "ON123300", "inchikey": "VADOZMZXXRBXNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27N7O/c1-29-10-12-30(13-11-29)20-8-6-19(7-9-20)27-24-26-16-18-14-17(15-25)23(32)31(22(18)28-24)21-4-2-3-5-21/h6-9,14,16,21H,2-5,10-13H2,1H3,(H,26,27,28)", "smiles": "CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2)CC1" }, { "compound_id": 2127649, "pref_name": "OSILODROSTAT", "inchikey": "USUZGMWDZDXMDG-CYBMUJFWSA-N", "inchi": "InChI=1S/C13H10FN3/c14-12-5-9(6-15)1-3-11(12)13-4-2-10-7-16-8-17(10)13/h1,3,5,7-8,13H,2,4H2/t13-/m1/s1", "smiles": "N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1" }, { "compound_id": 2126004, "pref_name": "BITOPERTIN", "inchikey": "YUUGYIUSCYNSQR-LBPRGKRZSA-N", "inchi": "InChI=1S/C21H20F7N3O4S/c1-12(20(23,24)25)35-17-4-3-14(36(2,33)34)10-15(17)19(32)31-7-5-30(6-8-31)18-16(22)9-13(11-29-18)21(26,27)28/h3-4,9-12H,5-8H2,1-2H3/t12-/m0/s1", "smiles": "C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1)C(F)(F)F" }, { "compound_id": 2123602, "pref_name": "DAUNORUBICIN CITRATE", "inchikey": "VNTHYLVDGVBPOU-QQYBVWGSSA-N", "inchi": "InChI=1S/C27H29NO10.C6H8O7/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t10-,14-,16-,17-,22+,27-;/m0./s1", "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.O=C(O)CC(O)(CC(=O)O)C(=O)O" }, { "compound_id": 2137945, "pref_name": "VII", "inchikey": "ADVFYBFTUKGFGC-FLWPULIFSA-N", "inchi": "InChI=1S/C23H32O4S/c1-21-8-4-15(24)12-14(21)13-18(28(3)26)20-16(21)5-9-22(2)17(20)6-10-23(22)11-7-19(25)27-23/h12,16-18,20H,4-11,13H2,1-3H3/t16-,17-,18+,20+,21-,22-,23+,28?/m0/s1", "smiles": "C[S+]([O-])[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]21" }, { "compound_id": 2123822, "pref_name": "ENALAPRILAT", "inchikey": "MZYVOFLIPYDBGD-MLZQUWKJSA-N", "inchi": "InChI=1S/C18H24N2O5.2H2O/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13;;/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25);2*1H2/t12-,14-,15-;;/m0../s1", "smiles": "C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O.O.O" }, { "compound_id": 2137706, "pref_name": "(2S,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(5-(4-((6-METHOXY-1-METHYL-1H-BENZO[D]IMIDAZOL-2-YL)METHOXY)BENZYL)-2,4-DIOXOTHIAZOLIDIN-3-YL)TETRAHYDRO-2H-PYRAN-2-CARBOXYLIC ACID", "inchikey": "WASSWJLBZXXADR-IIDLBEAPSA-N", "inchi": "InChI=1S/C26H27N3O10S/c1-28-16-10-14(37-2)7-8-15(16)27-18(28)11-38-13-5-3-12(4-6-13)9-17-23(33)29(26(36)40-17)24-21(32)19(30)20(31)22(39-24)25(34)35/h3-8,10,17,19-22,24,30-32H,9,11H2,1-2H3,(H,34,35)/t17?,19-,20-,21+,22-,24+/m0/s1", "smiles": "COc1ccc2nc(COc3ccc(CC4SC(=O)N([C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C4=O)cc3)n(C)c2c1" }, { "compound_id": 2123876, "pref_name": "ESLICARBAZEPINE ACETATE", "inchikey": "QIALRBLEEWJACW-INIZCTEOSA-N", "inchi": "InChI=1S/C17H16N2O3/c1-11(20)22-16-10-12-6-2-4-8-14(12)19(17(18)21)15-9-5-3-7-13(15)16/h2-9,16H,10H2,1H3,(H2,18,21)/t16-/m0/s1", "smiles": "CC(=O)O[C@H]1Cc2ccccc2N(C(N)=O)c2ccccc21" }, { "compound_id": 2126608, "pref_name": "EPERISONE", "inchikey": "SQUNAWUMZGQQJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25NO/c1-3-15-7-9-16(10-8-15)17(19)14(2)13-18-11-5-4-6-12-18/h7-10,14H,3-6,11-13H2,1-2H3", "smiles": "CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1" }, { "compound_id": 2321357, "pref_name": "E-7820", "inchikey": "LWGUASZLXHYWIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12N4O2S/c1-11-5-6-15(17-16(11)13(9-19)10-20-17)21-24(22,23)14-4-2-3-12(7-14)8-18/h2-7,10,20-21H,1H3", "smiles": "Cc1ccc(NS(=O)(=O)c2cccc(C#N)c2)c2[nH]cc(C#N)c12" }, { "compound_id": 2124016, "pref_name": "FLUOCINONIDE", "inchikey": "WJOHZNCJWYWUJD-IUGZLZTKSA-N", "inchi": "InChI=1S/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3/t15-,16-,18-,19-,21+,23-,24-,25-,26+/m0/s1", "smiles": "CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C" }, { "compound_id": 2319158, "pref_name": "BENZARONE", "inchikey": "RFRXIWQYSOIBDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O3/c1-2-14-16(13-5-3-4-6-15(13)20-14)17(19)11-7-9-12(18)10-8-11/h3-10,18H,2H2,1H3", "smiles": "CCc1oc2ccccc2c1C(=O)c1ccc(O)cc1" }, { "compound_id": 2319386, "pref_name": "CLOMETACIN", "inchikey": "DGMZLCLHHVYDIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16ClNO4/c1-11-18(19(24)12-3-5-13(20)6-4-12)15-8-7-14(25-2)9-16(15)21(11)10-17(22)23/h3-9H,10H2,1-2H3,(H,22,23)", "smiles": "COc1ccc2c(C(=O)c3ccc(Cl)cc3)c(C)n(CC(=O)O)c2c1" }, { "compound_id": 2125670, "pref_name": "ABT-639", "inchikey": "AGPIHNZOZNKRGT-CYBMUJFWSA-N", "inchi": "InChI=1S/C20H20ClF2N3O3S/c21-15-11-17(23)19(30(28,29)24-18-6-2-1-5-16(18)22)10-14(15)20(27)26-9-8-25-7-3-4-13(25)12-26/h1-2,5-6,10-11,13,24H,3-4,7-9,12H2/t13-/m1/s1", "smiles": "O=C(c1cc(S(=O)(=O)Nc2ccccc2F)c(F)cc1Cl)N1CCN2CCC[C@@H]2C1" }, { "compound_id": 2124684, "pref_name": "MINOCYCLINE HYDROCHLORIDE", "inchikey": "GLMUAFMGXXHGLU-VQAITOIOSA-N", "inchi": "InChI=1S/C23H27N3O7.ClH/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28;/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32);1H/t9-,11-,17-,23-;/m0./s1", "smiles": "CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O.Cl" }, { "compound_id": 2128617, "pref_name": "VALNOCTAMIDE", "inchikey": "QRCJOCOSPZMDJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17NO/c1-4-6(3)7(5-2)8(9)10/h6-7H,4-5H2,1-3H3,(H2,9,10)", "smiles": "CCC(C)C(CC)C(N)=O" }, { "compound_id": 2321935, "pref_name": "METHYLHOMATROPINE", "inchikey": "WKWOJBUWWZTUQV-SPUOUPEWSA-N", "inchi": "InChI=1S/C17H24NO3/c1-18(2)13-8-9-14(18)11-15(10-13)21-17(20)16(19)12-6-4-3-5-7-12/h3-7,13-16,19H,8-11H2,1-2H3/q+1/t13-,14+,15+,16?", "smiles": "C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](OC(=O)C(O)c1ccccc1)C2" }, { "compound_id": 2126202, "pref_name": "CENERIMOD", "inchikey": "KJKKMMMRWISKRF-FQEVSTJZSA-N", "inchi": "InChI=1S/C25H31N3O5/c1-4-16-10-18(9-15(2)23(16)32-14-20(30)13-29)24-27-25(33-28-24)19-11-21(17-7-5-6-8-17)26-22(12-19)31-3/h9-12,17,20,29-30H,4-8,13-14H2,1-3H3/t20-/m0/s1", "smiles": "CCc1cc(-c2noc(-c3cc(OC)nc(C4CCCC4)c3)n2)cc(C)c1OC[C@@H](O)CO" }, { "compound_id": 2124494, "pref_name": "LINCOMYCIN HYDROCHLORIDE", "inchikey": "LFZGYTBWUHCAKF-DCNJEFSFSA-N", "inchi": "InChI=1S/C18H34N2O6S.ClH.H2O/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4;;/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25);1H;1H2/t9-,10-,11+,12-,13+,14-,15-,16-,18-;;/m1../s1", "smiles": "CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1.Cl.O" }, { "compound_id": 2123858, "pref_name": "ERGOLOID MESYLATES", "inchikey": "PBKVEOSEPXMKDN-LZHUFOCISA-N", "inchi": "InChI=1S/C35H41N5O5.2C32H43N5O5.C31H41N5O5.4CH4O3S/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34;1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20;1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20;1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19;4*1-5(2,3)4/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41);6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38);7,9-10,15,17-18,20,22,24-25,27,33,41H,6,8,11-14,16H2,1-5H3,(H,34,38);6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37);4*1H3,(H,2,3,4)/t23-,25-,27-,28+,29+,34-,35+;20-,22-,24-,25+,26+,31-,32+;18?,20-,22-,24-,25+,27+,31-,32+;19-,21-,23-,24+,26+,30-,31+;;;;/m1111..../s1", "smiles": "CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O.CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CCC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O" }, { "compound_id": 2138160, "pref_name": "OXYMETHOLONE_M5", "inchikey": "NPEFZSJRVCBKQD-DVHZXHDHSA-N", "inchi": "InChI=1S/C19H30O5/c1-17(10-15(20)21)12-6-8-18(2)13(7-9-19(18,3)24)11(12)4-5-14(17)16(22)23/h11-14,24H,4-10H2,1-3H3,(H,20,21)(H,22,23)/t11-,12+,13+,14+,17-,18+,19+/m1/s1", "smiles": "C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H](C(=O)O)[C@](C)(CC(=O)O)[C@H]3CC[C@@]21C" }, { "compound_id": 2128289, "pref_name": "SUBSTANCE P", "inchikey": "ADNPLDHMAVUMIW-CUZNLEPHSA-N", "inchi": "InChI=1S/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)(H4,69,70,71)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1", "smiles": "CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(N)=O" }, { "compound_id": 2137866, "pref_name": "ALPHA-KETOGLUTARIC ACID", "inchikey": "KPGXRSRHYNQIFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)", "smiles": "O=C(O)CCC(=O)C(=O)O" }, { "compound_id": 2137957, "pref_name": "N-DESMETHYLPROMAZINE", "inchikey": "WOCOVPRTRIBGFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2S/c1-17-11-6-12-18-13-7-2-4-9-15(13)19-16-10-5-3-8-14(16)18/h2-5,7-10,17H,6,11-12H2,1H3", "smiles": "CNCCCN1c2ccccc2Sc2ccccc21" }, { "compound_id": 2125165, "pref_name": "RISPERIDONE", "inchikey": "RAPZEAPATHNIPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3", "smiles": "Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2" }, { "compound_id": 2124120, "pref_name": "GLYCOPYRRONIUM TOSYLATE", "inchikey": "UOWOLENSDISMPG-UHFFFAOYSA-M", "inchi": "InChI=1S/C19H28NO3.C7H8O3S.H2O/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15;1-6-2-4-7(5-3-6)11(8,9)10;/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;2-5H,1H3,(H,8,9,10);1H2/q+1;;/p-1", "smiles": "C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.Cc1ccc(S(=O)(=O)[O-])cc1.O" }, { "compound_id": 2138051, "pref_name": "7-DEOXY DOXORUBICINOL AGLYCONE", "inchikey": "IGJIPNOEJDYNRR-QUXALOBESA-N", "inchi": "InChI=1S/C21H20O8/c1-29-12-4-2-3-10-14(12)20(27)16-15(18(10)25)19(26)11-7-21(28,13(23)8-22)6-5-9(11)17(16)24/h2-4,13,22-24,26,28H,5-8H2,1H3/t13?,21-/m1/s1", "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(O)CO)CC3" }, { "compound_id": 2320813, "pref_name": "DERSALAZINE", "inchikey": "RIRCDXXMYTZTPE-SDYUWQRISA-N", "inchi": "InChI=1S/C36H33N5O4/c1-24-37-32-9-5-6-10-33(32)41(24)23-25-17-19-40(20-18-25)35(43)22-30(26-7-3-2-4-8-26)27-11-13-28(14-12-27)38-39-29-15-16-34(42)31(21-29)36(44)45/h2-16,21-22,25,42H,17-20,23H2,1H3,(H,44,45)/b30-22-,39-38+", "smiles": "Cc1nc2ccccc2n1CC1CCN(C(=O)/C=C(/c2ccccc2)c2ccc(/N=N/c3ccc(O)c(C(=O)O)c3)cc2)CC1" }, { "compound_id": 2124701, "pref_name": "MONOMETHYL FUMARATE", "inchikey": "NKHAVTQWNUWKEO-NSCUHMNNSA-N", "inchi": "InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2+", "smiles": "COC(=O)/C=C/C(=O)O" }, { "compound_id": 2123949, "pref_name": "EVANS BLUE", "inchikey": "ATNOAWAQFYGAOY-GPTZEZBUSA-J", "inchi": "InChI=1S/C34H28N6O14S4.4Na/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42;;;;/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4/b39-37+,40-38+;;;;", "smiles": "Cc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c4c3O)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2c1O.[Na+].[Na+].[Na+].[Na+]" }, { "compound_id": 2129371, "pref_name": "L-ARABINOSE", "inchikey": "SRBFZHDQGSBBOR-QMKXCQHVSA-N", "inchi": "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5+/m0/s1", "smiles": "O[C@H]1CO[C@@H](O)[C@H](O)[C@H]1O" }, { "compound_id": 2125935, "pref_name": "BELOTECAN", "inchikey": "LNHWXBUNXOXMRL-VWLOTQADSA-N", "inchi": "InChI=1S/C25H27N3O4/c1-4-25(31)19-11-21-22-17(12-28(21)23(29)18(19)13-32-24(25)30)15(9-10-26-14(2)3)16-7-5-6-8-20(16)27-22/h5-8,11,14,26,31H,4,9-10,12-13H2,1-3H3/t25-/m0/s1", "smiles": "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCNC(C)C" }, { "compound_id": 2125068, "pref_name": "PROCHLORPERAZINE MALEATE", "inchikey": "ZYSCHNVPUOSLNC-BTJKTKAUSA-N", "inchi": "InChI=1S/C20H24ClN3S.C4H4O4/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24;5-3(6)1-2-4(7)8/h2-3,5-8,15H,4,9-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-", "smiles": "CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C\\C(=O)O" }, { "compound_id": 2128342, "pref_name": "TALADEGIB", "inchikey": "SZBGQDXLNMELTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24F4N6O/c1-34(25(37)20-8-7-16(27)15-21(20)26(28,29)30)17-10-13-36(14-11-17)24-19-6-4-3-5-18(19)23(32-33-24)22-9-12-31-35(22)2/h3-9,12,15,17H,10-11,13-14H2,1-2H3", "smiles": "CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1" }, { "compound_id": 2320800, "pref_name": "VIOMYCIN", "inchikey": "GXFAIFRPOKBQRV-GHXCTMGLSA-N", "inchi": "InChI=1S/C25H43N13O10/c26-3-1-2-10(27)4-16(41)32-12-6-30-23(47)18(11-5-17(42)37-24(28)36-11)38-20(44)13(7-31-25(29)48)33-21(45)14(8-39)35-22(46)15(9-40)34-19(12)43/h7,10-12,14-15,17-18,39-40,42H,1-6,8-9,26-27H2,(H,30,47)(H,32,41)(H,33,45)(H,34,43)(H,35,46)(H,38,44)(H3,28,36,37)(H3,29,31,48)/b13-7-/t10-,11+,12-,14-,15-,17-,18-/m0/s1", "smiles": "NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O" }, { "compound_id": 2128128, "pref_name": "SAPACITABINE", "inchikey": "LBGFKUUHOPIEMA-PEARBKPGSA-N", "inchi": "InChI=1S/C26H42N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(32)28-22-16-17-30(26(34)29-22)25-20(18-27)24(33)21(19-31)35-25/h16-17,20-21,24-25,31,33H,2-15,19H2,1H3,(H,28,29,32,34)/t20-,21+,24-,25+/m0/s1", "smiles": "CCCCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2C#N)c(=O)n1" }, { "compound_id": 2126237, "pref_name": "CHOLESTEROL", "inchikey": "HVYWMOMLDIMFJA-DPAQBDIFSA-N", "inchi": "InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1", "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C" }, { "compound_id": 2320140, "pref_name": "RISEDRONIC ACID", "inchikey": "IIDJRNMFWXDHID-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)", "smiles": "O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O" }, { "compound_id": 2320112, "pref_name": "BIPHENYL DIMETHYL DICARBOXYLATE", "inchikey": "BKRIRZXWWALTPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O4/c1-19-15(17)13-7-3-11(4-8-13)12-5-9-14(10-6-12)16(18)20-2/h3-10H,1-2H3", "smiles": "COC(=O)c1ccc(-c2ccc(C(=O)OC)cc2)cc1" }, { "compound_id": 2125420, "pref_name": "TERBINAFINE HYDROCHLORIDE", "inchikey": "BWMISRWJRUSYEX-SZKNIZGXSA-N", "inchi": "InChI=1S/C21H25N.ClH/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19;/h5-7,9-14H,16-17H2,1-4H3;1H/b9-5+;", "smiles": "CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12.Cl" }, { "compound_id": 2123496, "pref_name": "CLOFAZIMINE", "inchikey": "WDQPAMHFFCXSNU-BGABXYSRSA-N", "inchi": "InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3/b30-24+", "smiles": "CC(C)/N=c1\\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1" }, { "compound_id": 2323751, "pref_name": "FEBUXOSTAT", "inchikey": "BQSJTQLCZDPROO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)", "smiles": "Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O" }, { "compound_id": 2126833, "pref_name": "GEMIFLOXACIN", "inchikey": "ZRCVYEYHRGVLOC-HYARGMPZSA-N", "inchi": "InChI=1S/C18H20FN5O4/c1-28-22-14-8-23(6-9(14)5-20)17-13(19)4-11-15(25)12(18(26)27)7-24(10-2-3-10)16(11)21-17/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27)/b22-14+", "smiles": "CO/N=C1\\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN" }, { "compound_id": 2138281, "pref_name": "5 BETA-DIHYDRONORETHIDRONE", "inchikey": "OMGILQMNIZWNOK-UIUSIFNCSA-N", "inchi": "InChI=1S/C20H28O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,13,15-18,22H,4-12H2,2H3/t13-,15+,16-,17-,18+,19+,20+/m1/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C" }, { "compound_id": 2319614, "pref_name": "FUSIDATE SODIUM", "inchikey": "HJHVQCXHVMGZNC-DHUMWTJCSA-M", "inchi": "InChI=1S/C31H48O6.Na/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32;/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36);/q;+1/p-1/b26-20-;/t18-,21?,22-,23+,24+,25-,27-,29-,30-,31-;/m0./s1", "smiles": "CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)C4CC[C@@]32C)/C1=C(\\CCC=C(C)C)C(=O)[O-].[Na+]" }, { "compound_id": 2130205, "pref_name": "RADIUM RA 223 DICHLORIDE", "inchikey": "RWRDJVNMSZYMDV-SIUYXFDKSA-L", "inchi": "InChI=1S/2ClH.Ra/h2*1H;/q;;+2/p-2/i;;1-3", "smiles": "[223Ra+2].[Cl-].[Cl-]" }, { "compound_id": 2127070, "pref_name": "ISTAROXIME", "inchikey": "CSHMJIGWNVRUHR-QNXQDRBBSA-N", "inchi": "InChI=1S/C22H33NO3/c1-4-11-26-23-14-7-9-21(2)17-8-10-22(3)16(5-6-20(22)25)15(17)13-19(24)18(21)12-14/h15-18H,4-13H2,1-3H3/t15-,16-,17-,18+,21+,22-/m0/s1", "smiles": "CCCON=C1CC[C@@]2(C)[C@H](C1)C(=O)C[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12" }, { "compound_id": 2128688, "pref_name": "VOLIXIBAT", "inchikey": "ULVBLFBUTQMAGZ-RTNCXNSASA-N", "inchi": "InChI=1S/C38H51N3O12S2/c1-5-7-18-38(6-2)23-54(46,47)30-17-16-27(41(3)4)20-28(30)31(35(38)44)25-14-11-15-26(19-25)39-37(45)40-36-33(43)34(51-21-24-12-9-8-10-13-24)32(42)29(53-36)22-52-55(48,49)50/h8-17,19-20,29,31-36,42-44H,5-7,18,21-23H2,1-4H3,(H2,39,40,45)(H,48,49,50)/t29-,31-,32-,33-,34+,35-,36-,38-/m1/s1", "smiles": "CCCC[C@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(NC(=O)N[C@@H]3O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](OCc4ccccc4)[C@H]3O)c2)[C@H]1O" }, { "compound_id": 2126291, "pref_name": "CLOXACILLIN", "inchikey": "LQOLIRLGBULYKD-JKIFEVAISA-N", "inchi": "InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1", "smiles": "Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12" }, { "compound_id": 2124604, "pref_name": "METAXALONE", "inchikey": "IMWZZHHPURKASS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15NO3/c1-8-3-9(2)5-10(4-8)15-7-11-6-13-12(14)16-11/h3-5,11H,6-7H2,1-2H3,(H,13,14)", "smiles": "Cc1cc(C)cc(OCC2CNC(=O)O2)c1" }, { "compound_id": 2319629, "pref_name": "SECOBARBITAL", "inchikey": "KQPKPCNLIDLUMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)", "smiles": "C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O" }, { "compound_id": 2320503, "pref_name": "LERCANIDIPINE HYDROCHLORIDE", "inchikey": "WMFYOYKPJLRMJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H41N3O6.ClH/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27;/h7-19,22,30,33,37H,20-21,23H2,1-6H3;1H", "smiles": "COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1.Cl" }, { "compound_id": 2127828, "pref_name": "PICLOZOTAN", "inchikey": "URMTUEWUIGOJBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24ClN3O2/c24-22-17-29-21-9-2-1-7-19(21)23(28)27(22)14-6-5-13-26-15-10-18(11-16-26)20-8-3-4-12-25-20/h1-4,7-10,12,17H,5-6,11,13-16H2", "smiles": "O=C1c2ccccc2OC=C(Cl)N1CCCCN1CC=C(c2ccccn2)CC1" }, { "compound_id": 2127203, "pref_name": "LIFIBROL", "inchikey": "LNXBEIZREVRNTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26O4/c1-21(2,3)17-9-4-15(5-10-17)6-11-18(22)14-25-19-12-7-16(8-13-19)20(23)24/h4-5,7-10,12-13,18,22H,6,11,14H2,1-3H3,(H,23,24)", "smiles": "CC(C)(C)c1ccc(CCC(O)COc2ccc(C(=O)O)cc2)cc1" }, { "compound_id": 2132174, "pref_name": "THIAZOLIDINEDIONE", "inchikey": "ZOBPZXTWZATXDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3NO2S/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)", "smiles": "O=C1CSC(=O)N1" }, { "compound_id": 2322106, "pref_name": "PIRENZEPINE", "inchikey": "RMHMFHUVIITRHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)", "smiles": "CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1" }, { "compound_id": 2138180, "pref_name": "2-HYDROXYAMITRIPTYLINE", "inchikey": "ZKUFJLAUUTUSLH-ZBKNUEDVSA-N", "inchi": "InChI=1S/C20H23NO/c1-21(2)13-5-8-20-18-7-4-3-6-15(18)9-10-16-14-17(22)11-12-19(16)20/h3-4,6-8,11-12,14,22H,5,9-10,13H2,1-2H3/b20-8-", "smiles": "CN(C)CC/C=C1/c2ccccc2CCc2cc(O)ccc21" }, { "compound_id": 2127435, "pref_name": "MORPHINE", "inchikey": "BQJCRHHNABKAKU-KBQPJGBKSA-N", "inchi": "InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1", "smiles": "CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5" }, { "compound_id": 2320750, "pref_name": "ROSOXACIN", "inchikey": "XBPZXDSZHPDXQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N2O3/c1-2-19-10-14(17(21)22)16(20)13-4-3-12(9-15(13)19)11-5-7-18-8-6-11/h3-10H,2H2,1H3,(H,21,22)", "smiles": "CCn1cc(C(=O)O)c(=O)c2ccc(-c3ccncc3)cc21" }, { "compound_id": 2319155, "pref_name": "CYSTEINE", "inchikey": "XUJNEKJLAYXESH-REOHCLBHSA-N", "inchi": "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1", "smiles": "N[C@@H](CS)C(=O)O" }, { "compound_id": 2319905, "pref_name": "FLUCLORONIDE", "inchikey": "NJNWEGFJCGYWQT-VSXGLTOVSA-N", "inchi": "InChI=1S/C24H29Cl2FO5/c1-20(2)31-19-9-13-14-8-16(27)15-7-12(29)5-6-21(15,3)23(14,26)17(25)10-22(13,4)24(19,32-20)18(30)11-28/h5-7,13-14,16-17,19,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1", "smiles": "CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(Cl)[C@@H](Cl)C[C@]3(C)[C@]2(C(=O)CO)O1" }, { "compound_id": 2319010, "pref_name": "FORMALDEHYDE", "inchikey": "WSFSSNUMVMOOMR-UHFFFAOYSA-N", "inchi": "InChI=1S/CH2O/c1-2/h1H2", "smiles": "C=O" }, { "compound_id": 2319030, "pref_name": "DEXTRAN", "inchikey": "FZWBNHMXJMCXLU-BLAUPYHCSA-N", "inchi": "InChI=1S/C18H32O16/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11+,12+,13-,14-,15+,16+,17-,18-/m0/s1", "smiles": "O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O" }, { "compound_id": 2128593, "pref_name": "ULIXERTINIB", "inchikey": "KSERXGMCDHOLSS-LJQANCHMSA-N", "inchi": "InChI=1S/C21H22Cl2N4O2/c1-12(2)26-20-8-16(17(23)10-25-20)14-7-18(24-9-14)21(29)27-19(11-28)13-4-3-5-15(22)6-13/h3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29)/t19-/m1/s1", "smiles": "CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1" }, { "compound_id": 2320615, "pref_name": "RETAGLIPTIN", "inchikey": "WIIAMRXFUJLYEF-SNVBAGLBSA-N", "inchi": "InChI=1S/C19H18F6N4O3/c1-32-17(31)16-14-8-28(2-3-29(14)18(27-16)19(23,24)25)15(30)6-10(26)4-9-5-12(21)13(22)7-11(9)20/h5,7,10H,2-4,6,8,26H2,1H3/t10-/m1/s1", "smiles": "COC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)CC2" }, { "compound_id": 2127675, "pref_name": "PADSEVONIL", "inchikey": "DCXFIOLWWRXEQH-SSDOTTSWSA-N", "inchi": "InChI=1S/C14H14ClF5N4O2S/c1-26-6-9-22-24-8(11(14(18,19)20)21-12(24)27-9)5-23-4-7(2-10(23)25)3-13(15,16)17/h7H,2-6H2,1H3/t7-/m1/s1", "smiles": "COCc1nn2c(CN3C[C@@H](CC(F)(F)Cl)CC3=O)c(C(F)(F)F)nc2s1" }, { "compound_id": 2124007, "pref_name": "FLUDARABINE PHOSPHATE", "inchikey": "GIUYCYHIANZCFB-FJFJXFQQSA-N", "inchi": "InChI=1S/C10H13FN5O7P/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)(H2,19,20,21)/t3-,5-,6+,9-/m1/s1", "smiles": "Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O" }, { "compound_id": 2126125, "pref_name": "CANDESARTAN", "inchikey": "HTQMVQVXFRQIKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)", "smiles": "CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1" }, { "compound_id": 2320576, "pref_name": "APROCITENTAN", "inchikey": "DKULOVKANLVDEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14Br2N6O4S/c17-11-3-1-10(2-4-11)13-14(24-29(19,25)26)22-9-23-15(13)27-5-6-28-16-20-7-12(18)8-21-16/h1-4,7-9H,5-6H2,(H2,19,25,26)(H,22,23,24)", "smiles": "NS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1" }, { "compound_id": 2138132, "pref_name": "4-OH VALPROIC ACID", "inchikey": "OASKNPCLIHUTTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O3/c1-3-4-7(8(10)11)5-6(2)9/h6-7,9H,3-5H2,1-2H3,(H,10,11)", "smiles": "CCCC(CC(C)O)C(=O)O" }, { "compound_id": 2128102, "pref_name": "RUBITECAN", "inchikey": "VHXNKPBCCMUMSW-FQEVSTJZSA-N", "inchi": "InChI=1S/C20H15N3O6/c1-2-20(26)13-7-16-17-10(8-22(16)18(24)12(13)9-29-19(20)25)6-11-14(21-17)4-3-5-15(11)23(27)28/h3-7,26H,2,8-9H2,1H3/t20-/m0/s1", "smiles": "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1" }, { "compound_id": 2137766, "pref_name": "[LACTONE]", "inchikey": "LWSLDMCDFCONCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17N3O4/c24-17-6-7-23(8-9-26-17)11-12-4-5-15-14(10-12)19-18-13(20(25)22-21-19)2-1-3-16(18)27-15/h1-5,10H,6-9,11H2,(H,22,25)", "smiles": "O=C1CCN(Cc2ccc3c(c2)-c2n[nH]c(=O)c4cccc(c24)O3)CCO1" }, { "compound_id": 2138270, "pref_name": "(S)-6-(BENZOFURAN-4-CARBOXAMIDO)-5-(5-(4-FLUOROPHENYL)-2-METHYLTHIAZOLE-4-CARBOXAMIDO)HEXANOIC ACID", "inchikey": "VLUYKCJYPNEQDD-SFHVURJKSA-N", "inchi": "InChI=1S/C26H24FN3O5S/c1-15-29-23(24(36-15)16-8-10-17(27)11-9-16)26(34)30-18(4-2-7-22(31)32)14-28-25(33)20-5-3-6-21-19(20)12-13-35-21/h3,5-6,8-13,18H,2,4,7,14H2,1H3,(H,28,33)(H,30,34)(H,31,32)/t18-/m0/s1", "smiles": "Cc1nc(C(=O)N[C@@H](CCCC(=O)O)CNC(=O)c2cccc3occc23)c(-c2ccc(F)cc2)s1" }, { "compound_id": 2321834, "pref_name": "VEROSUDIL", "inchikey": "VDYRZXYYQMMFJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N3O2S/c1-20(2)15(12-6-8-23-10-12)17(22)19-13-3-4-14-11(9-13)5-7-18-16(14)21/h3-10,15H,1-2H3,(H,18,21)(H,19,22)", "smiles": "CN(C)C(C(=O)Nc1ccc2c(=O)[nH]ccc2c1)c1ccsc1" }, { "compound_id": 2320771, "pref_name": "SULFADIMETHOXINE SODIUM", "inchikey": "DQDZQHMCPDUUPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N4O4S.Na/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9;/h3-7H,13H2,1-2H3;/q-1;+1", "smiles": "COc1cc([N-]S(=O)(=O)c2ccc(N)cc2)nc(OC)n1.[Na+]" }, { "compound_id": 2127895, "pref_name": "PRAMLINTIDE", "inchikey": "TZIRZGBAFTZREM-MKAGXXMWSA-N", "inchi": "InChI=1S/C171H267N51O53S2/c1-21-81(12)130(163(268)207-110(56-78(6)7)169(274)222-53-33-42-118(222)170(275)221-52-32-41-117(221)160(265)219-135(89(20)230)167(272)206-109(66-125(180)238)151(256)212-128(79(8)9)161(266)186-68-126(239)192-111(70-223)154(259)203-107(64-123(178)236)152(257)218-134(88(19)229)166(271)195-98(136(181)241)57-92-43-45-94(231)46-44-92)214-159(264)116-40-31-51-220(116)127(240)69-187-141(246)101(58-90-34-24-22-25-35-90)199-148(253)105(62-121(176)234)201-149(254)106(63-122(177)235)202-155(260)112(71-224)209-156(261)113(72-225)208-146(251)103(60-93-67-184-75-188-93)205-162(267)129(80(10)11)213-150(255)100(55-77(4)5)198-145(250)102(59-91-36-26-23-27-37-91)200-147(252)104(61-120(175)233)196-137(242)82(13)189-144(249)99(54-76(2)3)197-142(247)96(39-30-50-185-171(182)183)193-143(248)97(47-48-119(174)232)194-165(270)132(86(17)227)215-138(243)83(14)190-157(262)114-73-276-277-74-115(210-140(245)95(173)38-28-29-49-172)158(263)204-108(65-124(179)237)153(258)217-131(85(16)226)164(269)191-84(15)139(244)216-133(87(18)228)168(273)211-114/h22-27,34-37,43-46,67,75-89,95-118,128-135,223-231H,21,28-33,38-42,47-66,68-74,172-173H2,1-20H3,(H2,174,232)(H2,175,233)(H2,176,234)(H2,177,235)(H2,178,236)(H2,179,237)(H2,180,238)(H2,181,241)(H,184,188)(H,186,266)(H,187,246)(H,189,249)(H,190,262)(H,191,269)(H,192,239)(H,193,248)(H,194,270)(H,195,271)(H,196,242)(H,197,247)(H,198,250)(H,199,253)(H,200,252)(H,201,254)(H,202,260)(H,203,259)(H,204,263)(H,205,267)(H,206,272)(H,207,268)(H,208,251)(H,209,261)(H,210,245)(H,211,273)(H,212,256)(H,213,255)(H,214,264)(H,215,243)(H,216,244)(H,217,258)(H,218,257)(H,219,265)(H4,182,183,185)/t81-,82-,83-,84-,85+,86+,87+,88+,89+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,128-,129-,130-,131-,132-,133-,134-,135-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O" }, { "compound_id": 2126915, "pref_name": "HIGENAMINE", "inchikey": "WZRCQWQRFZITDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2", "smiles": "Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1" }, { "compound_id": 2323909, "pref_name": "BARIUM", "inchikey": "DSAJWYNOEDNPEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/Ba", "smiles": "[Ba]" }, { "compound_id": 2138088, "pref_name": "3-(4-((6-METHOXY-1-METHYL-1H-BENZO[D]IMIDAZOL-2-YL)METHOXY)PHENYL)-2-(METHYLTHIO)PROPANAMIDE", "inchikey": "YRWDVEHLYSHYAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N3O3S/c1-23-17-11-15(25-2)8-9-16(17)22-19(23)12-26-14-6-4-13(5-7-14)10-18(27-3)20(21)24/h4-9,11,18H,10,12H2,1-3H3,(H2,21,24)", "smiles": "COc1ccc2nc(COc3ccc(CC(SC)C(N)=O)cc3)n(C)c2c1" }, { "compound_id": 2321535, "pref_name": "VALOPICITABINE DIHYDROCHLORIDE", "inchikey": "XENHXZMAOSTXGD-DSMKLBDQSA-N", "inchi": "InChI=1S/C15H24N4O6.2ClH/c1-7(2)10(17)12(21)25-11-8(6-20)24-13(15(11,3)23)19-5-4-9(16)18-14(19)22;;/h4-5,7-8,10-11,13,20,23H,6,17H2,1-3H3,(H2,16,18,22);2*1H/t8-,10+,11-,13-,15-;;/m1../s1", "smiles": "CC(C)[C@H](N)C(=O)O[C@@H]1[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@]1(C)O.Cl.Cl" }, { "compound_id": 2125922, "pref_name": "BASMISANIL", "inchikey": "VCGRFBXVSFAGGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20FN3O5S/c1-14-18(20(24-30-14)15-2-5-17(22)6-3-15)13-29-19-7-4-16(12-23-19)21(26)25-8-10-31(27,28)11-9-25/h2-7,12H,8-11,13H2,1H3", "smiles": "Cc1onc(-c2ccc(F)cc2)c1COc1ccc(C(=O)N2CCS(=O)(=O)CC2)cn1" }, { "compound_id": 2124842, "pref_name": "ORPHENADRINE CITRATE", "inchikey": "MMMNTDFSPSQXJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23NO.C6H8O7/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-12,18H,13-14H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)", "smiles": "Cc1ccccc1C(OCCN(C)C)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O" }, { "compound_id": 2324137, "pref_name": "SERABELISIB", "inchikey": "BLGWHBSBBJNKJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17N5O3/c20-19-22-14-9-12(1-3-16(14)27-19)13-2-4-17-21-10-15(24(17)11-13)18(25)23-5-7-26-8-6-23/h1-4,9-11H,5-8H2,(H2,20,22)", "smiles": "Nc1nc2cc(-c3ccc4ncc(C(=O)N5CCOCC5)n4c3)ccc2o1" }, { "compound_id": 2123467, "pref_name": "CIPROFLOXACIN", "inchikey": "MYSWGUAQZAJSOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)", "smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O" }, { "compound_id": 2320261, "pref_name": "DAROTROPIUM", "inchikey": "BKLAJZNVMHLXAP-AGYIDARRSA-N", "inchi": "InChI=1S/C24H29N2/c1-26(2)22-13-14-23(26)16-19(15-22)17-24(18-25,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,19,22-23H,13-17H2,1-2H3/q+1/t19-,22-,23+", "smiles": "C[N+]1(C)[C@H]2CC[C@@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2" }, { "compound_id": 2321099, "pref_name": "DISUFENTON SODIUM", "inchikey": "XLZOVRYBVCMCGL-UHFFFAOYSA-L", "inchi": "InChI=1S/C11H15NO7S2.2Na/c1-11(2,3)12(13)7-8-4-5-9(20(14,15)16)6-10(8)21(17,18)19;;/h4-7H,1-3H3,(H,14,15,16)(H,17,18,19);;/q;2*+1/p-2", "smiles": "CC(C)(C)[N+]([O-])=Cc1ccc(S(=O)(=O)[O-])cc1S(=O)(=O)[O-].[Na+].[Na+]" }, { "compound_id": 2124347, "pref_name": "IOHEXOL", "inchikey": "NTHXOOBQLCIOLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)", "smiles": "CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I" }, { "compound_id": 2138044, "pref_name": "1-HYDROXYALPRAZOLAM", "inchikey": "ZURUZYHEEMDQBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClN4O/c18-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)19-9-15-20-21-16(10-23)22(14)15/h1-8,23H,9-10H2", "smiles": "OCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2" }, { "compound_id": 2319495, "pref_name": "DILEVALOL", "inchikey": "SGUAFYQXFOLMHL-ACJLOTCBSA-N", "inchi": "InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)/t13-,18+/m1/s1", "smiles": "C[C@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1" }, { "compound_id": 2320118, "pref_name": "PAVINETANT", "inchikey": "QYTBBBAHNIWFOD-NRFANRHFSA-N", "inchi": "InChI=1S/C26H25N3O3S/c1-3-21(18-12-6-4-7-13-18)28-26(30)23-20-16-10-11-17-22(20)27-24(19-14-8-5-9-15-19)25(23)29-33(2,31)32/h4-17,21,29H,3H2,1-2H3,(H,28,30)/t21-/m0/s1", "smiles": "CC[C@H](NC(=O)c1c(NS(C)(=O)=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1" }, { "compound_id": 2126743, "pref_name": "FLUMATINIB", "inchikey": "BJCJYEYYYGBROF-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H29F3N8O/c1-19-26(38-28-34-9-7-25(37-28)21-4-3-8-33-16-21)15-23(17-35-19)36-27(41)20-5-6-22(24(14-20)29(30,31)32)18-40-12-10-39(2)11-13-40/h3-9,14-17H,10-13,18H2,1-2H3,(H,36,41)(H,34,37,38)", "smiles": "Cc1ncc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1" }, { "compound_id": 2127983, "pref_name": "RACECADOTRIL", "inchikey": "ODUOJXZPIYUATO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)", "smiles": "CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1" }, { "compound_id": 2138300, "pref_name": "NICOTINE-N-OXIDE", "inchikey": "RWFBQHICRCUQJJ-NUHJPDEHSA-N", "inchi": "InChI=1S/C10H14N2O/c1-12(13)7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-,12?/m0/s1", "smiles": "C[N+]1([O-])CCC[C@H]1c1cccnc1" }, { "compound_id": 2133331, "pref_name": "TRIAPINE", "inchikey": "XMYKNCNAZKMVQN-NYYWCZLTSA-N", "inchi": "InChI=1S/C7H9N5S/c8-5-2-1-3-10-6(5)4-11-12-7(9)13/h1-4H,8H2,(H3,9,12,13)/b11-4+", "smiles": "NC(=S)N/N=C/c1ncccc1N" }, { "compound_id": 2321961, "pref_name": "GSK-2239633", "inchikey": "JVBQEIRQUCWMTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19ClN4O5S2/c1-31-16-7-3-6-15-20(16)21(25-33(29,30)19-9-8-17(22)32-19)24-26(15)11-13-4-2-5-14(10-13)23-18(28)12-27/h2-10,27H,11-12H2,1H3,(H,23,28)(H,24,25)", "smiles": "COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(NC(=O)CO)c1" }, { "compound_id": 2126488, "pref_name": "DISACCHARIDE TRIPEPTIDE GLYCEROL DIPALMITOYL", "inchikey": "DNUXJWBKTMJNEP-JVSLBXKQSA-N", "inchi": "InChI=1S/C65H116N6O21/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-54(79)87-41-48(90-55(80)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)42-88-64(86)44(4)67-53(78)37-36-49(61(66)83)71-62(84)43(3)68-63(85)45(5)89-59(50(38-72)69-46(6)75)60(51(77)39-73)92-65-56(70-47(7)76)58(82)57(81)52(40-74)91-65/h38,43-45,48-52,56-60,65,73-74,77,81-82H,8-37,39-42H2,1-7H3,(H2,66,83)(H,67,78)(H,68,85)(H,69,75)(H,70,76)(H,71,84)/t43-,44-,45+,48+,49+,50-,51+,52+,56+,57+,58+,59+,60+,65-/m0/s1", "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)[C@H](C)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]([C@H](C=O)NC(C)=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H](O)CO)C(N)=O)OC(=O)CCCCCCCCCCCCCCC" }, { "compound_id": 2321793, "pref_name": "CEFODIZIME", "inchikey": "XDZKBRJLTGRPSS-BGZQYGJUSA-N", "inchi": "InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1", "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(N)n1" }, { "compound_id": 2122938, "pref_name": "ALTRETAMINE", "inchikey": "UUVWYPNAQBNQJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18N6/c1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6/h1-6H3", "smiles": "CN(C)c1nc(N(C)C)nc(N(C)C)n1" }, { "compound_id": 2137793, "pref_name": "OXOPURINOL-7-RIBOSIDE", "inchikey": "MOFOCQGMDMRUPN-RRKCRQDMSA-N", "inchi": "InChI=1S/C10H12N4O5/c15-3-6-5(16)1-7(19-6)14-8-4(2-11-13-8)9(17)12-10(14)18/h2,5-7,15-16H,1,3H2,(H,11,13)(H,12,17,18)/t5-,6+,7+/m0/s1", "smiles": "O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)c2[nH]ncc12" }, { "compound_id": 2125360, "pref_name": "TAPENTADOL HYDROCHLORIDE", "inchikey": "ZELFLGGRLLOERW-YECZQDJWSA-N", "inchi": "InChI=1S/C14H23NO.ClH/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12;/h6-9,11,14,16H,5,10H2,1-4H3;1H/t11-,14+;/m0./s1", "smiles": "CC[C@@H](c1cccc(O)c1)[C@@H](C)CN(C)C.Cl" }, { "compound_id": 2123206, "pref_name": "BIPERIDEN LACTATE", "inchikey": "GLPUBCPQWZZFNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H29NO.C3H6O3/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17;1-2(4)3(5)6/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2;2,4H,1H3,(H,5,6)", "smiles": "CC(O)C(=O)O.OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2" }, { "compound_id": 2319041, "pref_name": "HYOSCYAMINE SULFATE", "inchikey": "VJFQPODMEGSXHC-PGQIENJJSA-N", "inchi": "InChI=1S/C17H23NO3.H2O4S/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;1-5(2,3)4/h2-6,13-16,19H,7-11H2,1H3;(H2,1,2,3,4)/t13-,14+,15+,16-;/m1./s1", "smiles": "CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@H](CO)c1ccccc1)C2.O=S(=O)(O)O" }, { "compound_id": 2127937, "pref_name": "PROTRIPTYLINE", "inchikey": "BWPIARFWQZKAIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3", "smiles": "CNCCCC1c2ccccc2C=Cc2ccccc21" }, { "compound_id": 2124448, "pref_name": "LENVATINIB MESYLATE", "inchikey": "HWLFIUUAYLEFCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19ClN4O4.CH4O3S/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11;1-5(2,3)4/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28);1H3,(H,2,3,4)", "smiles": "COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O.CS(=O)(=O)O" }, { "compound_id": 2324912, "pref_name": "LENRISPODUN", "inchikey": "BBIPVJCGIASXJB-PKTZIBPZSA-N", "inchi": "InChI=1S/C29H26FN7O/c1-35-28(38)25-26(31-20-7-3-2-4-8-20)36(34-27(25)37-23-11-5-10-22(23)33-29(35)37)17-18-13-15-19(16-14-18)21-9-6-12-24(30)32-21/h2-4,6-9,12-16,22-23,31H,5,10-11,17H2,1H3/t22-,23+/m1/s1", "smiles": "CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12" }, { "compound_id": 2324303, "pref_name": "TECOVIRIMAT", "inchikey": "CSKDFZIMJXRJGH-KUAIZNHUSA-N", "inchi": "InChI=1S/C19H15F3N2O3/c20-19(21,22)9-3-1-8(2-4-9)16(25)23-24-17(26)14-10-5-6-11(13-7-12(10)13)15(14)18(24)27/h1-6,10-15H,7H2,(H,23,25)/t10?,11?,12-,13+,14+,15-", "smiles": "O=C(NN1C(=O)[C@H]2C3C=CC([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(C(F)(F)F)cc1" }, { "compound_id": 2138343, "pref_name": "N2,N2-DIMETHYLMELAMINE", "inchikey": "IEFWDQQGFDLKFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10N6/c1-11(2)5-9-3(6)8-4(7)10-5/h1-2H3,(H4,6,7,8,9,10)", "smiles": "CN(C)c1nc(N)nc(N)n1" }, { "compound_id": 2126777, "pref_name": "FOSMIDOMYCIN", "inchikey": "GJXWDTUCERCKIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10NO5P/c6-4-5(7)2-1-3-11(8,9)10/h4,7H,1-3H2,(H2,8,9,10)", "smiles": "O=CN(O)CCCP(=O)(O)O" }, { "compound_id": 2126224, "pref_name": "CGC-11047", "inchikey": "XFWLTFZLLXVKDY-WAYWQWQTSA-N", "inchi": "InChI=1S/C14H32N4/c1-3-15-11-7-13-17-9-5-6-10-18-14-8-12-16-4-2/h5-6,15-18H,3-4,7-14H2,1-2H3/b6-5-", "smiles": "CCNCCCNC/C=C\\CNCCCNCC" }, { "compound_id": 2125357, "pref_name": "TAMOXIFEN CITRATE", "inchikey": "FQZYTYWMLGAPFJ-OQKDUQJOSA-N", "inchi": "InChI=1S/C26H29NO.C6H8O7/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,4,19-20H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-;", "smiles": "CC/C(=C(\\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O" }, { "compound_id": 2138361, "pref_name": "6' BETA-HYDROXY LOVASTATIN (LACTONE FORM)", "inchikey": "FUCXPWLYQFERRA-QOPMPQMQSA-N", "inchi": "InChI=1S/C24H36O6/c1-5-14(2)23(27)30-20-13-24(4,28)12-16-7-6-15(3)19(22(16)20)9-8-18-10-17(25)11-21(26)29-18/h6-7,12,14-15,17-20,22,25,28H,5,8-11,13H2,1-4H3/t14-,15-,17+,18+,19-,20-,22-,24+/m0/s1", "smiles": "CC[C@H](C)C(=O)O[C@H]1C[C@](C)(O)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21" }, { "compound_id": 2123805, "pref_name": "ELTROMBOPAG", "inchikey": "XDXWLKQMMKQXPV-QYQHSDTDSA-N", "inchi": "InChI=1S/C25H22N4O4/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33/h4-13,26,30H,1-3H3,(H,32,33)/b27-22-", "smiles": "CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\\Nc1cccc(-c2cccc(C(=O)O)c2)c1O" }, { "compound_id": 2318720, "pref_name": "BI-2536", "inchikey": "XQVVPGYIWAGRNI-JOCHJYFZSA-N", "inchi": "InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1", "smiles": "CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1" }, { "compound_id": 2125126, "pref_name": "RANITIDINE BISMUTH CITRATE", "inchikey": "XAUTYMZTJWXZHZ-UHFFFAOYSA-K", "inchi": "InChI=1S/C13H22N4O3S.C6H8O7.Bi/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10;/h4-5,9,14-15H,6-8,10H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;;+3/p-3", "smiles": "CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Bi+3]" }, { "compound_id": 2124271, "pref_name": "INDOCYANINE GREEN", "inchikey": "MOFVSTNWEDAEEK-UHFFFAOYSA-M", "inchi": "InChI=1S/C43H48N2O6S2.Na/c1-42(2)38(44(28-14-16-30-52(46,47)48)36-26-24-32-18-10-12-20-34(32)40(36)42)22-8-6-5-7-9-23-39-43(3,4)41-35-21-13-11-19-33(35)25-27-37(41)45(39)29-15-17-31-53(49,50)51;/h5-13,18-27H,14-17,28-31H2,1-4H3,(H-,46,47,48,49,50,51);/q;+1/p-1", "smiles": "CC1(C)C(/C=C/C=C/C=C/C=C2\\N(CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.[Na+]" }, { "compound_id": 2125956, "pref_name": "BENZYDAMINE HYDROCHLORIDE", "inchikey": "HNNIWKQLJSNAEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N3O.ClH/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16;/h3-7,9-12H,8,13-15H2,1-2H3;1H", "smiles": "CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12.Cl" }, { "compound_id": 2124432, "pref_name": "LANSOPRAZOLE", "inchikey": "MJIHNNLFOKEZEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)", "smiles": "Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1" }, { "compound_id": 2128457, "pref_name": "THYMOPENTIN", "inchikey": "PSWFFKRAVBDQEG-YGQNSOCVSA-N", "inchi": "InChI=1S/C30H49N9O9/c1-16(2)24(28(46)38-22(29(47)48)14-17-8-10-18(40)11-9-17)39-27(45)21(15-23(41)42)37-26(44)20(7-3-4-12-31)36-25(43)19(32)6-5-13-35-30(33)34/h8-11,16,19-22,24,40H,3-7,12-15,31-32H2,1-2H3,(H,36,43)(H,37,44)(H,38,46)(H,39,45)(H,41,42)(H,47,48)(H4,33,34,35)/t19-,20-,21-,22-,24-/m0/s1", "smiles": "CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O" }, { "compound_id": 2126555, "pref_name": "ELDECALCITOL", "inchikey": "FZEXGDDBXLBRTD-AYIMTCTASA-N", "inchi": "InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12-/t20-,24-,25+,26-,27-,28-,30-/m1/s1", "smiles": "C=C1/C(=C\\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O" }, { "compound_id": 2321853, "pref_name": "METHAPYRILENE HYDROCHLORIDE", "inchikey": "BONORRGKLJBGRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19N3S.ClH/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14;/h3-8,11H,9-10,12H2,1-2H3;1H", "smiles": "CN(C)CCN(Cc1cccs1)c1ccccn1.Cl" }, { "compound_id": 2318663, "pref_name": "SULFAMETHAZINE", "inchikey": "ASWVTGNCAZCNNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)", "smiles": "Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1" }, { "compound_id": 2138154, "pref_name": "TRANS-3'-HYDROXYCOTININE GLUCURONIDE", "inchikey": "WALNNKZUGHYSCT-NEALAZPFSA-N", "inchi": "InChI=1S/C16H20N2O8/c1-18-8(7-3-2-4-17-6-7)5-9(14(18)22)25-16-12(21)10(19)11(20)13(26-16)15(23)24/h2-4,6,8-13,16,19-21H,5H2,1H3,(H,23,24)/t8-,9+,10-,11-,12+,13-,16?/m0/s1", "smiles": "CN1C(=O)[C@H](OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1c1cccnc1" }, { "compound_id": 2127754, "pref_name": "PEVONEDISTAT", "inchikey": "MPUQHZXIXSTTDU-QXGSTGNESA-N", "inchi": "InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19-/m0/s1", "smiles": "NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O" }, { "compound_id": 2320984, "pref_name": "HEXYLCAINE", "inchikey": "DKLKMKYDWHYZTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23NO2/c1-13(12-17-15-10-6-3-7-11-15)19-16(18)14-8-4-2-5-9-14/h2,4-5,8-9,13,15,17H,3,6-7,10-12H2,1H3", "smiles": "CC(CNC1CCCCC1)OC(=O)c1ccccc1" }, { "compound_id": 2319056, "pref_name": "RECOFLAVONE", "inchikey": "BCPQOBQIVJZOFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18O8/c1-24-14-5-4-11(6-16(14)25-2)15-9-13(21)20-17(26-3)7-12(8-18(20)28-15)27-10-19(22)23/h4-9H,10H2,1-3H3,(H,22,23)", "smiles": "COc1ccc(-c2cc(=O)c3c(OC)cc(OCC(=O)O)cc3o2)cc1OC" }, { "compound_id": 2324551, "pref_name": "FGFR INHIBITOR DEBIO 1347", "inchikey": "BEMNJULZEQTDJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N6O/c1-11-23-16-7-6-13(9-17(16)24-11)26-20(21)14(10-22-26)19(27)18-8-12-4-2-3-5-15(12)25-18/h2-10,25H,21H2,1H3,(H,23,24)", "smiles": "Cc1nc2ccc(-n3ncc(C(=O)c4cc5ccccc5[nH]4)c3N)cc2[nH]1" }, { "compound_id": 2322021, "pref_name": "BIFONAZOLE", "inchikey": "OCAPBUJLXMYKEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H", "smiles": "c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1" }, { "compound_id": 2324011, "pref_name": "HYDROXYFLUTAMIDE", "inchikey": "YPQLFJODEKMJEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)", "smiles": "CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1" }, { "compound_id": 2321874, "pref_name": "MOLIBRESIB BESYLATE", "inchikey": "UQGMFOYDYUZADE-FERBBOLQSA-N", "inchi": "InChI=1S/C22H22ClN5O2.C6H6O3S/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14;7-10(8,9)6-4-2-1-3-5-6/h5-11,18H,4,12H2,1-3H3,(H,24,29);1-5H,(H,7,8,9)/t18-;/m0./s1", "smiles": "CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21.O=S(=O)(O)c1ccccc1" }, { "compound_id": 2320737, "pref_name": "PREGNENOLONE SUCCINATE", "inchikey": "OZZAYJQNMKMUSD-DMISRAGPSA-N", "inchi": "InChI=1S/C25H36O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h4,17-21H,5-14H2,1-3H3,(H,27,28)/t17-,18-,19+,20-,21-,24-,25+/m0/s1", "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C" }, { "compound_id": 2324914, "pref_name": "CAMIZESTRANT", "inchikey": "WDHOIABIERMLGY-CMJOXMDJSA-N", "inchi": "InChI=1S/C24H28F4N6/c1-15-9-19-18(4-6-21-20(19)11-30-32-21)23(34(15)14-24(26,27)28)22-5-3-16(10-29-22)31-17-12-33(13-17)8-2-7-25/h3-6,10-11,15,17,23,31H,2,7-9,12-14H2,1H3,(H,30,32)/t15-,23+/m1/s1", "smiles": "C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)F" }, { "compound_id": 2321690, "pref_name": "CYCLOFENIL", "inchikey": "GVOUFPWUYJWQSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24O4/c1-16(24)26-21-12-8-19(9-13-21)23(18-6-4-3-5-7-18)20-10-14-22(15-11-20)27-17(2)25/h8-15H,3-7H2,1-2H3", "smiles": "CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1" }, { "compound_id": 2138251, "pref_name": "THIORIDAZINE GLUTATHIONE CONJUGATE", "inchikey": "OJCZHARCPHEHPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H41N5O6S3/c1-35-13-4-3-5-19(35)12-14-36-24-9-6-21(16-27(24)45-26-10-7-20(43-2)15-25(26)36)44-18-23(30(40)33-17-29(38)39)34-28(37)11-8-22(32)31(41)42/h6-7,9-10,15-16,19,22-23H,3-5,8,11-14,17-18,32H2,1-2H3,(H,33,40)(H,34,37)(H,38,39)(H,41,42)", "smiles": "CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccc(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)cc1S2" }, { "compound_id": 2321699, "pref_name": "ARTEMOTIL", "inchikey": "NLYNIRQVMRLPIQ-XQLAAWPRSA-N", "inchi": "InChI=1S/C17H28O5/c1-5-18-14-11(3)13-7-6-10(2)12-8-9-16(4)20-15(19-14)17(12,13)22-21-16/h10-15H,5-9H2,1-4H3/t10-,11-,12+,13+,14+,15-,16-,17-/m1/s1", "smiles": "CCO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3" }, { "compound_id": 2319021, "pref_name": "EVOCALCET", "inchikey": "RZNUIYPHQFXBAN-XLIONFOSSA-N", "inchi": "InChI=1S/C24H26N2O2/c1-17(22-8-4-6-19-5-2-3-7-23(19)22)25-20-13-14-26(16-20)21-11-9-18(10-12-21)15-24(27)28/h2-12,17,20,25H,13-16H2,1H3,(H,27,28)/t17-,20+/m1/s1", "smiles": "C[C@@H](N[C@H]1CCN(c2ccc(CC(=O)O)cc2)C1)c1cccc2ccccc12" }, { "compound_id": 2137831, "pref_name": "ALLOPURINOL-1-RIBOSIDE", "inchikey": "YLSXVPUJRKOYEK-XLPZGREQSA-N", "inchi": "InChI=1S/C10H12N4O4/c15-3-7-6(16)1-8(18-7)14-9-5(2-13-14)10(17)12-4-11-9/h2,4,6-8,15-16H,1,3H2,(H,11,12,17)/t6-,7+,8+/m0/s1", "smiles": "OC[C@H]1O[C@@H](n2ncc3c(O)ncnc32)C[C@@H]1O" }, { "compound_id": 2128338, "pref_name": "TALABOSTAT", "inchikey": "PHCFSFBQEROREL-BQBZGAKWSA-N", "inchi": "InChI=1S/C8H17BN2O3/c1-2-6(10)8(12)11-5-3-4-7(11)9(13)14/h6-7,13-14H,2-5,10H2,1H3/t6-,7-/m0/s1", "smiles": "CC[C@H](N)C(=O)N1CCC[C@H]1B(O)O" }, { "compound_id": 2324669, "pref_name": "PF-07321332", "inchikey": "LIENCHBZNNMNKG-OJFNHCPVSA-N", "inchi": "InChI=1S/C23H32F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h11-16H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t11-,12-,13-,14-,15-,16+/m0/s1", "smiles": "CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C" }, { "compound_id": 2137826, "pref_name": "P-HYDROXYPHENOBARBITAL", "inchikey": "IEPXMKJNWPXDBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O4/c1-2-12(7-3-5-8(15)6-4-7)9(16)13-11(18)14-10(12)17/h3-6,15H,2H2,1H3,(H2,13,14,16,17,18)", "smiles": "CCC1(c2ccc(O)cc2)C(=O)NC(=O)NC1=O" }, { "compound_id": 2125452, "pref_name": "THIOTEPA", "inchikey": "FOCVUCIESVLUNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2", "smiles": "S=P(N1CC1)(N1CC1)N1CC1" }, { "compound_id": 2125311, "pref_name": "SUCCINYLCHOLINE CHLORIDE", "inchikey": "YOEWQQVKRJEPAE-UHFFFAOYSA-L", "inchi": "InChI=1S/C14H30N2O4.2ClH/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6;;/h7-12H2,1-6H3;2*1H/q+2;;/p-2", "smiles": "C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C.[Cl-].[Cl-]" }, { "compound_id": 2138054, "pref_name": "SALICYLURIC ACID", "inchikey": "ONJSZLXSECQROL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)", "smiles": "O=C(O)CNC(=O)c1ccccc1O" }, { "compound_id": 2138211, "pref_name": "METABOLITE 3A", "inchikey": "GQCBWWAUYHUJOD-UGQOMJHJSA-N", "inchi": "InChI=1S/C24H23NO10/c26-14-8-6-12(7-9-14)17-21(13-4-2-1-3-5-13)33-15(25-17)10-11-16(27)34-24-20(30)18(28)19(29)22(35-24)23(31)32/h1-9,18-20,22,24,26,28-30H,10-11H2,(H,31,32)/t18-,19-,20+,22-,24?/m0/s1", "smiles": "O=C(CCc1nc(-c2ccc(O)cc2)c(-c2ccccc2)o1)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O" }, { "compound_id": 2324450, "pref_name": "CH-1504 L-ISOMER", "inchikey": "NAWXUBYGYWOOIX-SFHVURJKSA-N", "inchi": "InChI=1S/C23H23N5O5/c1-12(21(30)31)10-18(22(32)33)26-20(29)15-7-4-13(5-8-15)2-3-14-6-9-17-16(11-14)19(24)28-23(25)27-17/h4-9,11,18H,1-3,10H2,(H,26,29)(H,30,31)(H,32,33)(H4,24,25,27,28)/t18-/m0/s1", "smiles": "C=C(C[C@H](NC(=O)c1ccc(CCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)O)C(=O)O" }, { "compound_id": 2127739, "pref_name": "PENTAZOCINE", "inchikey": "VOKSWYLNZZRQPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3", "smiles": "CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C" }, { "compound_id": 2127310, "pref_name": "MECLIZINE", "inchikey": "OCJYIGYOJCODJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H27ClN2/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23/h2-13,18,25H,14-17,19H2,1H3", "smiles": "Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1" }, { "compound_id": 2125952, "pref_name": "BENZODIAZEPINE", "inchikey": "SVUOLADPCWQTTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2/c1-2-6-9-8(4-1)5-3-7-10-11-9/h1-7,11H", "smiles": "C1=Cc2ccccc2NN=C1" }, { "compound_id": 2324572, "pref_name": "MURIZATOCLAX", "inchikey": "BJTFTQIBRVBSBH-VCQPVEJUSA-N", "inchi": "InChI=1S/C42H57ClN4O5S/c1-29-8-6-18-42(51-3,27-45-20-21-46-19-5-4-10-35(46)25-45)37-14-11-33(37)24-47-26-41(17-7-9-31-22-34(43)13-15-36(31)41)28-52-39-16-12-32(23-38(39)47)40(48)44-53(49,50)30(29)2/h6,12-13,15-16,18,22-23,29-30,33,35,37H,4-5,7-11,14,17,19-21,24-28H2,1-3H3,(H,44,48)/b18-6+/t29-,30+,33-,35+,37+,41-,42-/m0/s1", "smiles": "CO[C@]1(CN2CCN3CCCC[C@@H]3C2)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3" }, { "compound_id": 2137880, "pref_name": "DESISOPROPYL PROPRANOLOL", "inchikey": "ZFMCITCRZXLMDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15NO2/c14-8-11(15)9-16-13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11,15H,8-9,14H2", "smiles": "NCC(O)COc1cccc2ccccc12" }, { "compound_id": 2323756, "pref_name": "PEMOLINE", "inchikey": "NRNCYVBFPDDJNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2O2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12)", "smiles": "NC1=NC(=O)C(c2ccccc2)O1" }, { "compound_id": 2319988, "pref_name": "E-7016", "inchikey": "HAVFFEMDLROBGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19N3O3/c24-13-6-8-23(9-7-13)11-12-4-5-16-15(10-12)19-18-14(20(25)22-21-19)2-1-3-17(18)26-16/h1-5,10,13,24H,6-9,11H2,(H,22,25)", "smiles": "O=c1[nH]nc2c3c(cccc13)Oc1ccc(CN3CCC(O)CC3)cc1-2" }, { "compound_id": 2124935, "pref_name": "PENTAZOCINE LACTATE", "inchikey": "QNLDTXPVZPRSAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27NO.C3H6O3/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19;1-2(4)3(5)6/h5-7,12,14,18,21H,8-11H2,1-4H3;2,4H,1H3,(H,5,6)", "smiles": "CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C.CC(O)C(=O)O" }, { "compound_id": 2124736, "pref_name": "NAPROXEN", "inchikey": "CMWTZPSULFXXJA-VIFPVBQESA-N", "inchi": "InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1", "smiles": "COc1ccc2cc([C@H](C)C(=O)O)ccc2c1" }, { "compound_id": 2137721, "pref_name": "2-(2-HYDROXYETHYL)-2-METHYLSUCCINIMIDE", "inchikey": "YPHULFCUFXXVGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO3/c1-4(9)7(2)3-5(10)8-6(7)11/h4,9H,3H2,1-2H3,(H,8,10,11)", "smiles": "CC(O)C1(C)CC(=O)NC1=O" }, { "compound_id": 2319994, "pref_name": "BEDORADRINE", "inchikey": "OANCEOSLKSTLTA-REWPJTCUSA-N", "inchi": "InChI=1S/C24H32N2O5/c1-26(2)24(30)15-31-21-7-4-16-3-6-20(12-19(16)13-21)25-14-23(29)17-5-8-22(28)18(11-17)9-10-27/h4-5,7-8,11,13,20,23,25,27-29H,3,6,9-10,12,14-15H2,1-2H3/t20-,23-/m0/s1", "smiles": "CN(C)C(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1ccc(O)c(CCO)c1)CC2" }, { "compound_id": 2319813, "pref_name": "BROMPHENIRAMINE", "inchikey": "ZDIGNSYAACHWNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3", "smiles": "CN(C)CCC(c1ccc(Br)cc1)c1ccccn1" }, { "compound_id": 2321444, "pref_name": "PANTOTHENIC ACID", "inchikey": "GHOKWGTUZJEAQD-ZETCQYMHSA-N", "inchi": "InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1", "smiles": "CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O" }, { "compound_id": 2124950, "pref_name": "PERGOLIDE MESYLATE", "inchikey": "UWCVGPLTGZWHGS-ZORIOUSZSA-N", "inchi": "InChI=1S/C19H26N2S.CH4O3S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21;1-5(2,3)4/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3;1H3,(H,2,3,4)/t13-,16-,18-;/m1./s1", "smiles": "CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CS(=O)(=O)O" }, { "compound_id": 2128499, "pref_name": "TOLTERODINE", "inchikey": "OOGJQPCLVADCPB-HXUWFJFHSA-N", "inchi": "InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1", "smiles": "Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1" }, { "compound_id": 2323849, "pref_name": "TELAPRISTONE ACETATE", "inchikey": "JVBGZFRPTRKSBB-MJBQOYBXSA-N", "inchi": "InChI=1S/C31H39NO5/c1-19(33)37-31(28(35)18-36-5)15-14-27-25-12-8-21-16-23(34)11-13-24(21)29(25)26(17-30(27,31)2)20-6-9-22(10-7-20)32(3)4/h6-7,9-10,16,25-27H,8,11-15,17-18H2,1-5H3/t25-,26+,27-,30-,31-/m0/s1", "smiles": "COCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C" }, { "compound_id": 2322434, "pref_name": "APILIMOD", "inchikey": "HSKAZIJJKRAJAV-KOEQRZSOSA-N", "inchi": "InChI=1S/C23H26N6O2/c1-18-5-4-6-19(15-18)17-25-28-21-16-22(29-10-13-30-14-11-29)27-23(26-21)31-12-8-20-7-2-3-9-24-20/h2-7,9,15-17H,8,10-14H2,1H3,(H,26,27,28)/b25-17+", "smiles": "Cc1cccc(/C=N/Nc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)c1" }, { "compound_id": 2318626, "pref_name": "AMIBEGRON HYDROCHLORIDE", "inchikey": "NQIZCDQCNYCVAS-RQBPZYBGSA-N", "inchi": "InChI=1S/C22H26ClNO4.ClH/c1-2-27-22(26)14-28-20-9-7-15-6-8-19(11-17(15)12-20)24-13-21(25)16-4-3-5-18(23)10-16;/h3-5,7,9-10,12,19,21,24-25H,2,6,8,11,13-14H2,1H3;1H/t19-,21-;/m0./s1", "smiles": "CCOC(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1cccc(Cl)c1)CC2.Cl" }, { "compound_id": 2125601, "pref_name": "VINCRISTINE SULFATE", "inchikey": "AQTQHPDCURKLKT-JKDPCDLQSA-N", "inchi": "InChI=1S/C46H56N4O10.H2O4S/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6;1-5(2,3)4/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3;(H2,1,2,3,4)/t28-,37+,38-,39-,42+,43-,44-,45+,46+;/m1./s1", "smiles": "CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O" }, { "compound_id": 2126059, "pref_name": "BOSUTINIB", "inchikey": "UBPYILGKFZZVDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)", "smiles": "COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl" }, { "compound_id": 2138292, "pref_name": "THIOGUANISINE DIPHOSPHATE", "inchikey": "IUTNWRFYTFZSEK-UUOKFMHZSA-N", "inchi": "InChI=1S/C10H15N5O10P2S/c11-10-13-7-4(8(28)14-10)12-2-15(7)9-6(17)5(16)3(24-9)1-23-27(21,22)25-26(18,19)20/h2-3,5-6,9,16-17H,1H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,28)/t3-,5-,6-,9-/m1/s1", "smiles": "Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=S)[nH]1" }, { "compound_id": 2320160, "pref_name": "CG-400549", "inchikey": "YCLREGRRHGLOAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O2S/c1-14-15(4-2-6-18(14)20)13-21-9-7-16(12-19(21)22)23-10-8-17-5-3-11-24-17/h2-7,9,11-12H,8,10,13,20H2,1H3", "smiles": "Cc1c(N)cccc1Cn1ccc(OCCc2cccs2)cc1=O" }, { "compound_id": 2324204, "pref_name": "ARSENIC TRIOXIDE", "inchikey": "IKWTVSLWAPBBKU-UHFFFAOYSA-N", "inchi": "InChI=1S/As2O3/c3-1-5-2-4", "smiles": "O=[As]O[As]=O" }, { "compound_id": 2320413, "pref_name": "IOFETAMINE", "inchikey": "ISEHJSHTIVKELA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18IN/c1-9(2)14-10(3)8-11-4-6-12(13)7-5-11/h4-7,9-10,14H,8H2,1-3H3", "smiles": "CC(C)NC(C)Cc1ccc(I)cc1" }, { "compound_id": 2128146, "pref_name": "SB-705498", "inchikey": "JYILLRHXRVTRSH-GFCCVEGCSA-N", "inchi": "InChI=1S/C17H16BrF3N4O/c18-13-3-1-2-4-14(13)24-16(26)23-12-7-8-25(10-12)15-6-5-11(9-22-15)17(19,20)21/h1-6,9,12H,7-8,10H2,(H2,23,24,26)/t12-/m1/s1", "smiles": "O=C(Nc1ccccc1Br)N[C@@H]1CCN(c2ccc(C(F)(F)F)cn2)C1" }, { "compound_id": 2127234, "pref_name": "LOMETREXOL", "inchikey": "ZUQBAQVRAURMCL-DOMZBBRYSA-N", "inchi": "InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12-,15+/m1/s1", "smiles": "Nc1nc2c(c(=O)[nH]1)C[C@@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2" }, { "compound_id": 2129368, "pref_name": "CHOLECALCIFEROL", "inchikey": "QYSXJUFSXHHAJI-YRZJJWOYSA-N", "inchi": "InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1", "smiles": "C=C1CC[C@H](O)C/C1=C/C=C1\\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)C" }, { "compound_id": 2127085, "pref_name": "JNJ-40411813", "inchikey": "HYOGJHCDLQSAHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25ClN2O/c1-2-3-12-23-15-11-18(19(21)20(23)24)22-13-9-17(10-14-22)16-7-5-4-6-8-16/h4-8,11,15,17H,2-3,9-10,12-14H2,1H3", "smiles": "CCCCn1ccc(N2CCC(c3ccccc3)CC2)c(Cl)c1=O" }, { "compound_id": 2324000, "pref_name": "ONC-206", "inchikey": "ITMGVSSHWMTJRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22F2N4O/c24-18-7-6-17(20(25)12-18)14-29-22(30)19-15-27(13-16-4-2-1-3-5-16)10-8-21(19)28-11-9-26-23(28)29/h1-7,12H,8-11,13-15H2", "smiles": "O=C1C2=C(CCN(Cc3ccccc3)C2)N2CCN=C2N1Cc1ccc(F)cc1F" }, { "compound_id": 2123507, "pref_name": "CLOZAPINE", "inchikey": "QZUDBNBUXVUHMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3", "smiles": "CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1" }, { "compound_id": 2137779, "pref_name": "2-(1-HYDROXYETHYL)-2-METHYLSUCCINIMIDE", "inchikey": "NAEVKGHXFVBGHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO3/c1-7(2-3-9)4-5(10)8-6(7)11/h9H,2-4H2,1H3,(H,8,10,11)", "smiles": "CC1(CCO)CC(=O)NC1=O" }, { "compound_id": 2324028, "pref_name": "2X-121", "inchikey": "JLFSBHQQXIAQEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15N5O/c24-18-13-6-3-7-14-16(13)17(21-22-18)20-15(19-14)10-23-8-11-4-1-2-5-12(11)9-23/h1-7H,8-10H2,(H,22,24)(H,19,20,21)", "smiles": "O=c1[nH]nc2c3c(cccc13)N=C(CN1Cc3ccccc3C1)N2" }, { "compound_id": 2137872, "pref_name": "NORETHINDRONE SULFATE", "inchikey": "GCUIJBFFHDSMDP-JBKQDOAHSA-N", "inchi": "InChI=1S/C20H26O5S/c1-3-20(25-26(22,23)24)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18H,4-11H2,2H3,(H,22,23,24)/t15-,16+,17+,18-,19-,20+/m0/s1", "smiles": "C#C[C@@]1(OS(=O)(=O)O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C" }, { "compound_id": 2126867, "pref_name": "GLYCERIN", "inchikey": "PEDCQBHIVMGVHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2", "smiles": "OCC(O)CO" }, { "compound_id": 2126661, "pref_name": "ETRIPAMIL", "inchikey": "VAZNEHLGJGSQEL-MHZLTWQESA-N", "inchi": "InChI=1S/C27H36N2O4/c1-20(2)27(19-28,23-11-12-24(31-4)25(18-23)32-5)14-8-15-29(3)16-13-21-9-7-10-22(17-21)26(30)33-6/h7,9-12,17-18,20H,8,13-16H2,1-6H3/t27-/m0/s1", "smiles": "COC(=O)c1cccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)c1" }, { "compound_id": 2319554, "pref_name": "TRISILICATE", "inchikey": "NPEYATQABYMBPM-UHFFFAOYSA-N", "inchi": "InChI=1S/H4O8Si3/c1-9(2)7-11(5,6)8-10(3)4/h1,3,5-6H", "smiles": "O=[Si](O)O[Si](O)(O)O[Si](=O)O" }, { "compound_id": 2321113, "pref_name": "T-817", "inchikey": "HQNACSFBDBYLJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21NO2S/c18-15-11-17(12-15)6-1-7-19-8-4-13-2-3-16-14(10-13)5-9-20-16/h2-3,5,9-10,15,18H,1,4,6-8,11-12H2", "smiles": "OC1CN(CCCOCCc2ccc3sccc3c2)C1" }, { "compound_id": 2128697, "pref_name": "VOXELOTOR", "inchikey": "FWCVZAQENIZVMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N3O3/c1-13(2)22-16(8-10-21-22)19-14(5-4-9-20-19)12-25-18-7-3-6-17(24)15(18)11-23/h3-11,13,24H,12H2,1-2H3", "smiles": "CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O" }, { "compound_id": 2137857, "pref_name": "4-HYDROXY CYCLOPHOSPHAMIDE", "inchikey": "RANONBLIHMVXAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15Cl2N2O3P/c8-2-4-11(5-3-9)15(13)10-7(12)1-6-14-15/h7,12H,1-6H2,(H,10,13)", "smiles": "O=P1(N(CCCl)CCCl)NC(O)CCO1" }, { "compound_id": 2322036, "pref_name": "FENCLOFENAC", "inchikey": "IDKAXRLETRCXKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10Cl2O3/c15-10-5-6-13(11(16)8-10)19-12-4-2-1-3-9(12)7-14(17)18/h1-6,8H,7H2,(H,17,18)", "smiles": "O=C(O)Cc1ccccc1Oc1ccc(Cl)cc1Cl" }, { "compound_id": 2123317, "pref_name": "CAPREOMYCIN SULFATE", "inchikey": "TUATYNXRYJTQTQ-BVRBKCERSA-N", "inchi": "InChI=1S/C25H44N14O8.C25H44N14O7.2H2O4S/c26-4-1-2-11(27)6-17(41)32-8-14-20(43)35-15(9-34-25(30)47)21(44)39-18(13-3-5-31-24(29)38-13)23(46)33-7-12(28)19(42)37-16(10-40)22(45)36-14;1-11-19(41)36-15(9-32-17(40)7-12(27)3-2-5-26)21(43)37-16(10-34-25(30)46)22(44)39-18(14-4-6-31-24(29)38-14)23(45)33-8-13(28)20(42)35-11;2*1-5(2,3)4/h9,11-14,16,18,40H,1-8,10,26-28H2,(H,32,41)(H,33,46)(H,35,43)(H,36,45)(H,37,42)(H,39,44)(H3,29,31,38)(H3,30,34,47);10-15,18H,2-9,26-28H2,1H3,(H,32,40)(H,33,45)(H,35,42)(H,36,41)(H,37,43)(H,39,44)(H3,29,31,38)(H3,30,34,46);2*(H2,1,2,3,4)/b15-9-;16-10-;;/t11?,12-,13?,14-,16-,18-;11-,12?,13-,14?,15-,18-;;/m00../s1", "smiles": "C[C@@H]1NC(=O)[C@@H](N)CNC(=O)[C@H](C2CCNC(=N)N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CNC(=O)CC(N)CCCN)NC1=O.N=C1NCCC([C@@H]2NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CNC(=O)CC(N)CCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CNC2=O)N1.O=S(=O)(O)O.O=S(=O)(O)O" }, { "compound_id": 2124568, "pref_name": "MECLOFENAMATE SODIUM", "inchikey": "QHJLLDJTVQAFAN-UHFFFAOYSA-M", "inchi": "InChI=1S/C14H11Cl2NO2.Na.H2O/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19;;/h2-7,17H,1H3,(H,18,19);;1H2/q;+1;/p-1", "smiles": "Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl.O.[Na+]" }, { "compound_id": 2324716, "pref_name": "ANAPRAZOLE SODIUM", "inchikey": "LHPWFLYRYFEIBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23N2O4S.Na/c1-14-16(5-3-6-19(14)26-9-4-8-25-2)13-28(24)21-22-17-11-15-7-10-27-20(15)12-18(17)23-21;/h3,5-6,11-12H,4,7-10,13H2,1-2H3;/q-1;+1", "smiles": "COCCCOc1cccc(C[S+]([O-])c2nc3cc4c(cc3[n-]2)OCC4)c1C.[Na+]" }, { "compound_id": 2127397, "pref_name": "MK-0941", "inchikey": "KJSGTWFWVTYPFZ-AWEZNQCLSA-N", "inchi": "InChI=1S/C21H24N4O6S/c1-4-32(28,29)20-6-5-16(12-22-20)31-18-10-15(9-17(11-18)30-14(2)13-26)21(27)23-19-7-8-25(3)24-19/h5-12,14,26H,4,13H2,1-3H3,(H,23,24,27)/t14-/m0/s1", "smiles": "CCS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)CO)cc(C(=O)Nc3ccn(C)n3)c2)cn1" }, { "compound_id": 2324414, "pref_name": "NAVOCAFTOR", "inchikey": "WOXOLLSAICIZNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11F3N4O5S/c16-15(17,18)27-8-1-3-9(4-2-8)28(24,25)10-5-11(19)13(20-6-10)14-22-21-12(7-23)26-14/h1-6,23H,7,19H2", "smiles": "Nc1cc(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cnc1-c1nnc(CO)o1" }, { "compound_id": 2321531, "pref_name": "BECOCALCIDIOL", "inchikey": "QSLUXQQUPXBIHH-YHSKWIAJSA-N", "inchi": "InChI=1S/C23H36O2/c1-5-15(2)19-10-11-20-18(7-6-12-23(19,20)4)9-8-17-13-21(24)16(3)22(25)14-17/h8-9,15,19-22,24-25H,3,5-7,10-14H2,1-2,4H3/b18-9+/t15-,19+,20-,21+,22+,23+/m0/s1", "smiles": "C=C1[C@H](O)CC(=C/C=C2\\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CC)C[C@H]1O" }, { "compound_id": 2320173, "pref_name": "TECARFARIN SODIUM", "inchikey": "DTAROZQXDYVCQR-UHFFFAOYSA-M", "inchi": "InChI=1S/C21H14F6O5.Na/c1-19(20(22,23)24,21(25,26)27)32-17(29)12-8-6-11(7-9-12)10-14-16(28)13-4-2-3-5-15(13)31-18(14)30;/h2-9,28H,10H2,1H3;/q;+1/p-1", "smiles": "CC(OC(=O)c1ccc(Cc2c([O-])c3ccccc3oc2=O)cc1)(C(F)(F)F)C(F)(F)F.[Na+]" }, { "compound_id": 2323874, "pref_name": "BPC-157", "inchikey": "HEEWEZGQMLZMFE-RKGINYAYSA-N", "inchi": "InChI=1S/C62H98N16O22/c1-31(2)25-37(55(92)74-50(32(3)4)62(99)100)71-46(81)29-65-51(88)33(5)67-53(90)38(26-48(84)85)73-54(91)39(27-49(86)87)72-52(89)34(6)68-57(94)41-15-10-21-75(41)58(95)35(13-7-8-20-63)70-45(80)30-66-56(93)40-14-9-22-76(40)60(97)43-17-12-24-78(43)61(98)42-16-11-23-77(42)59(96)36(18-19-47(82)83)69-44(79)28-64/h31-43,50H,7-30,63-64H2,1-6H3,(H,65,88)(H,66,93)(H,67,90)(H,68,94)(H,69,79)(H,70,80)(H,71,81)(H,72,89)(H,73,91)(H,74,92)(H,82,83)(H,84,85)(H,86,87)(H,99,100)/t33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,50-/m0/s1", "smiles": "CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)CN)C(=O)N[C@H](C(=O)O)C(C)C" }, { "compound_id": 2128666, "pref_name": "VILAZODONE", "inchikey": "SGEGOXDYSFKCPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32)", "smiles": "N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1" }, { "compound_id": 2320060, "pref_name": "ETC-159", "inchikey": "QTRXIFVSTWXRJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17N7O3/c1-24-17-16(18(28)25(2)19(24)29)26(11-20-17)10-15(27)21-14-9-8-13(22-23-14)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,21,23,27)", "smiles": "Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccccc3)nn2)n(C)c1=O" }, { "compound_id": 2128696, "pref_name": "VOSAROXIN", "inchikey": "XZAFZXJXZHRNAQ-STQMWFEESA-N", "inchi": "InChI=1S/C18H19N5O4S/c1-19-12-8-22(9-13(12)27-2)14-4-3-10-15(24)11(17(25)26)7-23(16(10)21-14)18-20-5-6-28-18/h3-7,12-13,19H,8-9H2,1-2H3,(H,25,26)/t12-,13-/m0/s1", "smiles": "CN[C@H]1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C[C@@H]1OC" }, { "compound_id": 2125152, "pref_name": "RIFAMPIN", "inchikey": "JQXXHWHPUNPDRT-WLSIYKJHSA-N", "inchi": "InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1", "smiles": "CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\\C=C\\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C" }, { "compound_id": 2126540, "pref_name": "EDOXABAN", "inchikey": "HGVDHZBSSITLCT-JLJPHGGASA-N", "inchi": "InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)/t13-,15-,17+/m0/s1", "smiles": "CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1" }, { "compound_id": 2137982, "pref_name": "M2", "inchikey": "AQIPNZHMXANQRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NO2/c14-12(15)10-6-4-9(5-7-10)11-3-1-2-8-13-11/h1-8H,(H,14,15)", "smiles": "O=C(O)c1ccc(-c2ccccn2)cc1" }, { "compound_id": 2318916, "pref_name": "CEP-11981", "inchikey": "AEULIVPVIDOLIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27N7O/c1-15(2)13-35-22-8-5-16(32-28-29-9-4-10-30-28)11-18(22)24-19-12-31-27(36)25(19)23-17(26(24)35)6-7-21-20(23)14-34(3)33-21/h4-5,8-11,14-15H,6-7,12-13H2,1-3H3,(H,31,36)(H,29,30,32)", "smiles": "CC(C)Cn1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3" }, { "compound_id": 2324436, "pref_name": "FONDAPARINUX SODIUM", "inchikey": "XEKSTYNIJLDDAZ-JASSWCPGSA-D", "inchi": "InChI=1S/C31H53N3O49S8.10Na/c1-69-27-9(33-85(48,49)50)13(37)17(6(74-27)3-71-88(57,58)59)76-31-22(83-91(66,67)68)16(40)21(24(81-31)26(43)44)79-29-10(34-86(51,52)53)19(82-90(63,64)65)18(7(75-29)4-72-89(60,61)62)77-30-15(39)14(38)20(23(80-30)25(41)42)78-28-8(32-84(45,46)47)12(36)11(35)5(73-28)2-70-87(54,55)56;;;;;;;;;;/h5-24,27-40H,2-4H2,1H3,(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);;;;;;;;;;/q;10*+1/p-10/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20+,21+,22-,23+,24-,27+,28-,29-,30-,31-;;;;;;;;;;/m1........../s1", "smiles": "CO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]5NS(=O)(=O)[O-])[C@H](O)[C@H]4O)[C@H](OS(=O)(=O)[O-])[C@H]3NS(=O)(=O)[O-])[C@H](O)[C@H]2OS(=O)(=O)[O-])[C@H](O)[C@H]1NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]" }, { "compound_id": 2123543, "pref_name": "CROTAMITON", "inchikey": "DNTGGZPQPQTDQF-XBXARRHUSA-N", "inchi": "InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3/b8-4+", "smiles": "C/C=C/C(=O)N(CC)c1ccccc1C" }, { "compound_id": 2124359, "pref_name": "IOXILAN", "inchikey": "UUMLTINZBQPNGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24I3N3O8/c1-8(28)24(5-10(30)7-27)16-14(20)11(17(31)22-2-3-25)13(19)12(15(16)21)18(32)23-4-9(29)6-26/h9-10,25-27,29-30H,2-7H2,1H3,(H,22,31)(H,23,32)", "smiles": "CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I" }, { "compound_id": 2137839, "pref_name": "2',3'-DIDEOXYCYTIDINE-5'-TRIPHOSPHATE", "inchikey": "ARLKCWCREKRROD-POYBYMJQSA-N", "inchi": "InChI=1S/C9H16N3O12P3/c10-7-3-4-12(9(13)11-7)8-2-1-6(22-8)5-21-26(17,18)24-27(19,20)23-25(14,15)16/h3-4,6,8H,1-2,5H2,(H,17,18)(H,19,20)(H2,10,11,13)(H2,14,15,16)/t6-,8+/m0/s1", "smiles": "Nc1ccn([C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1" }, { "compound_id": 2322205, "pref_name": "LOMIBUVIR", "inchikey": "WPMJNLCLKAKMLA-VVPTUSLJSA-N", "inchi": "InChI=1S/C25H35NO4S/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30/h15-19,27H,5-12H2,1-4H3,(H,29,30)/t16-,17-,18-,19-", "smiles": "CC(C)(C)C#Cc1cc(N(C(=O)[C@H]2CC[C@H](C)CC2)[C@H]2CC[C@H](O)CC2)c(C(=O)O)s1" }, { "compound_id": 2125790, "pref_name": "AMY-101", "inchikey": "MUSGYEMSJUFFHT-UWABRSFTSA-N", "inchi": "InChI=1S/C83H117N23O18S2/c1-11-43(5)68(103-72(114)53(84)30-46-23-25-50(107)26-24-46)80(122)100-61-39-125-126-40-62(82(124)106(10)69(70(86)112)44(6)12-2)101-73(115)55(21-17-29-90-83(87)88)94-76(118)58(33-49-36-89-41-92-49)96-71(113)45(7)93-65(109)38-105(9)81(123)60(31-47-35-91-54-20-15-13-18-51(47)54)99-77(119)59(34-66(110)111)97-74(116)56(27-28-64(85)108)95-75(117)57(98-79(121)67(42(3)4)102-78(61)120)32-48-37-104(8)63-22-16-14-19-52(48)63/h13-16,18-20,22-26,35-37,41-45,53,55-62,67-69,91,107H,11-12,17,21,27-34,38-40,84H2,1-10H3,(H2,85,108)(H2,86,112)(H,89,92)(H,93,109)(H,94,118)(H,95,117)(H,96,113)(H,97,116)(H,98,121)(H,99,119)(H,100,122)(H,101,115)(H,102,120)(H,103,114)(H,110,111)(H4,87,88,90)/t43-,44-,45-,53+,55-,56-,57-,58-,59-,60-,61-,62-,67-,68-,69-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N(C)[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O" }, { "compound_id": 2319445, "pref_name": "ACETIC ACID C-11", "inchikey": "QTBSBXVTEAMEQO-JVVVGQRLSA-N", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/i2-1", "smiles": "C[11C](=O)O" }, { "compound_id": 2127992, "pref_name": "RALOXIFENE", "inchikey": "GZUITABIAKMVPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2", "smiles": "O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12" }, { "compound_id": 2125789, "pref_name": "AMUVATINIB", "inchikey": "FOFDIMHVKGYHRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21N5O3S/c32-23(24-12-15-5-6-18-19(11-15)30-14-29-18)28-9-7-27(8-10-28)22-21-20(25-13-26-22)16-3-1-2-4-17(16)31-21/h1-6,11,13H,7-10,12,14H2,(H,24,32)", "smiles": "S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1" }, { "compound_id": 2326274, "pref_name": "PAFOLACIANINE SODIUM", "inchikey": "LRVBSDMJFVZFHH-NFVAJSDSSA-J", "inchi": "InChI=1S/C61H67N9O17S4.4Na/c1-60(2)46-33-44(90(81,82)83)22-24-49(46)69(28-5-7-30-88(75,76)77)51(60)26-16-38-10-9-11-39(17-27-52-61(3,4)47-34-45(91(84,85)86)23-25-50(47)70(52)29-6-8-31-89(78,79)80)54(38)87-43-20-12-37(13-21-43)32-48(58(73)74)66-56(71)40-14-18-41(19-15-40)63-35-42-36-64-55-53(65-42)57(72)68-59(62)67-55;;;;/h12-27,33-34,36,48H,5-11,28-32,35H2,1-4H3,(H9-,62,63,64,66,67,68,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86);;;;/q;4*+1/p-4/t48-;;;;/m0..../s1", "smiles": "CC1(C)C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)[O-])cc3)/C(=C/C=C3\\N(CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+].[Na+].[Na+]" }, { "compound_id": 2125499, "pref_name": "TRANEXAMIC ACID", "inchikey": "GYDJEQRTZSCIOI-LJGSYFOKSA-N", "inchi": "InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)/t6-,7-", "smiles": "NC[C@H]1CC[C@H](C(=O)O)CC1" }, { "compound_id": 2127473, "pref_name": "NALBUPHINE", "inchikey": "NETZHAKZCGBWSS-CEDHKZHLSA-N", "inchi": "InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/t15-,16+,19-,20-,21+/m0/s1", "smiles": "Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314" }, { "compound_id": 2125310, "pref_name": "SUCCIMER", "inchikey": "ACTRVOBWPAIOHC-XIXRPRMCSA-N", "inchi": "InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)/t1-,2+", "smiles": "O=C(O)[C@H](S)[C@H](S)C(=O)O" }, { "compound_id": 2125649, "pref_name": "9-ING-41", "inchikey": "FARXPFGGGGLENU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H13FN2O5/c1-25-7-13(11-5-17-18(6-15(11)25)30-9-29-17)19-20(22(27)24-21(19)26)14-8-28-16-3-2-10(23)4-12(14)16/h2-8H,9H2,1H3,(H,24,26,27)", "smiles": "Cn1cc(C2=C(c3coc4ccc(F)cc34)C(=O)NC2=O)c2cc3c(cc21)OCO3" }, { "compound_id": 2124495, "pref_name": "LINDANE", "inchikey": "JLYXXMFPNIAWKQ-GNIYUCBRSA-N", "inchi": "InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5+,6+", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl" }, { "compound_id": 2127732, "pref_name": "PELUBIPROFEN", "inchikey": "AUZUGWXLBGZUPP-GXDHUFHOSA-N", "inchi": "InChI=1S/C16H18O3/c1-11(16(18)19)13-8-6-12(7-9-13)10-14-4-2-3-5-15(14)17/h6-11H,2-5H2,1H3,(H,18,19)/b14-10+", "smiles": "CC(C(=O)O)c1ccc(/C=C2\\CCCCC2=O)cc1" }, { "compound_id": 2320181, "pref_name": "AMPHETAMINE ADIPATE", "inchikey": "OFCJKOOVFDGTLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N.C6H10O4/c1-8(10)7-9-5-3-2-4-6-9;7-5(8)3-1-2-4-6(9)10/h2-6,8H,7,10H2,1H3;1-4H2,(H,7,8)(H,9,10)", "smiles": "CC(N)Cc1ccccc1.O=C(O)CCCCC(=O)O" }, { "compound_id": 2126267, "pref_name": "CITALOPRAM", "inchikey": "WSEQXVZVJXJVFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3", "smiles": "CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21" }, { "compound_id": 2321948, "pref_name": "GSK-376501", "inchikey": "OIDYMQICWGYEDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H37NO6/c1-32(2,3)24-12-10-23(11-13-24)29-27-8-6-7-9-28(27)33(30(29)31(34)35)21-22-18-25(38-16-14-36-4)20-26(19-22)39-17-15-37-5/h6-13,18-20H,14-17,21H2,1-5H3,(H,34,35)", "smiles": "COCCOc1cc(Cn2c(C(=O)O)c(-c3ccc(C(C)(C)C)cc3)c3ccccc32)cc(OCCOC)c1" }, { "compound_id": 2320582, "pref_name": "DACTOLISIB", "inchikey": "JOGKUKXHTYWRGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3", "smiles": "Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21" }, { "compound_id": 2125337, "pref_name": "SULINDAC", "inchikey": "MLKXDPUZXIRXEP-MFOYZWKCSA-N", "inchi": "InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-", "smiles": "CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\\c1ccc([S+](C)[O-])cc1" }, { "compound_id": 2138057, "pref_name": "(Z)-2-(5-((5-FLUORO-2-OXOINDOLIN-3-YLIDENE)METHYL)-2,4-DIMETHYL-1H-PYRROLE-3-CARBOXAMIDO)ACETIC ACID", "inchikey": "PCPTUYGTADXVFI-SDQBBNPISA-N", "inchi": "InChI=1S/C18H16FN3O4/c1-8-14(21-9(2)16(8)18(26)20-7-15(23)24)6-12-11-5-10(19)3-4-13(11)22-17(12)25/h3-6,21H,7H2,1-2H3,(H,20,26)(H,22,25)(H,23,24)/b12-6-", "smiles": "Cc1[nH]c(/C=C2\\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC(=O)O" }, { "compound_id": 2124730, "pref_name": "NALTREXONE HYDROCHLORIDE", "inchikey": "RHBRMCOKKKZVRY-ITLPAZOVSA-N", "inchi": "InChI=1S/C20H23NO4.ClH/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11;/h3-4,11,15,18,22,24H,1-2,5-10H2;1H/t15-,18+,19+,20-;/m1./s1", "smiles": "Cl.O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5" }, { "compound_id": 2321223, "pref_name": "TERODILINE", "inchikey": "UISARWKNNNHPGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27N/c1-16(21-20(2,3)4)15-19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,16,19,21H,15H2,1-4H3", "smiles": "CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C" }, { "compound_id": 2127598, "pref_name": "OLMESARTAN", "inchikey": "VTRAEEWXHOVJFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29)", "smiles": "CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1" }, { "compound_id": 2124399, "pref_name": "IXABEPILONE", "inchikey": "FABUFPQFXZVHFB-PVYNADRNSA-N", "inchi": "InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1", "smiles": "C/C(=C\\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1" }, { "compound_id": 2137686, "pref_name": "4-HYDROXYMETHYL AMBRISENTAN GLUCURONIDE", "inchikey": "HYNPRXQATWYSER-MVTLKLODSA-N", "inchi": "InChI=1S/C28H30N2O11/c1-15-13-18(14-31)30-27(29-15)40-23(25(37)41-26-21(34)19(32)20(33)22(39-26)24(35)36)28(38-2,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-13,19-23,26,31-34H,14H2,1-2H3,(H,35,36)/t19-,20-,21+,22-,23+,26-/m0/s1", "smiles": "COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(CO)n1)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O" }, { "compound_id": 2130497, "pref_name": "CEFAZOLIN", "inchikey": "MLYYVTUWGNIJIB-BXKDBHETSA-N", "inchi": "InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1", "smiles": "Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1" }, { "compound_id": 2126299, "pref_name": "COCAINE", "inchikey": "ZPUCINDJVBIVPJ-LJISPDSOSA-N", "inchi": "InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1", "smiles": "COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C" }, { "compound_id": 2138041, "pref_name": "N-[3-CHLORO-4-(3-OXO-5,10,11,11A-DIHYDRO-3H-BENZO[E]PYRROLO[1,2-A][1,4]DIAZEPINE-10-CARBONYL)-PHENYL]-5-FLUORO-2-METHYL-BENZAMIDE", "inchikey": "OXCLWDVDHQWXLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H21ClFN3O3/c1-16-6-7-18(29)12-22(16)26(34)30-19-8-10-21(23(28)13-19)27(35)32-15-20-9-11-25(33)31(20)14-17-4-2-3-5-24(17)32/h2-13,20H,14-15H2,1H3,(H,30,34)", "smiles": "Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CC3C=CC(=O)N3Cc3ccccc32)c(Cl)c1" }, { "compound_id": 2127144, "pref_name": "LARAZOTIDE ACETATE", "inchikey": "NYGCNONRVCGHAT-UFIKZEAMSA-N", "inchi": "InChI=1S/C32H55N9O10.C2H4O2/c1-16(2)12-20(38-30(49)26(17(3)4)39-24(44)14-35-23(43)13-33)28(47)40-27(18(5)6)31(50)37-19(9-10-22(34)42)32(51)41-11-7-8-21(41)29(48)36-15-25(45)46;1-2(3)4/h16-21,26-27H,7-15,33H2,1-6H3,(H2,34,42)(H,35,43)(H,36,48)(H,37,50)(H,38,49)(H,39,44)(H,40,47)(H,45,46);1H3,(H,3,4)/t19-,20-,21-,26-,27-;/m0./s1", "smiles": "CC(=O)O.CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CN)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)C(C)C" }, { "compound_id": 2324582, "pref_name": "PF-5212372", "inchikey": "HWNIPKHEEVNHMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H38ClF3N2O6S2/c43-33-18-21-38-36(27-33)35(24-26-55(51,52)34-19-15-29(16-20-34)17-22-40(49)50)39(48(38)41(30-9-3-1-4-10-30)31-11-5-2-6-12-31)23-25-47-56(53,54)28-32-13-7-8-14-37(32)42(44,45)46/h1-16,18-21,27,41,47H,17,22-26,28H2,(H,49,50)", "smiles": "O=C(O)CCc1ccc(S(=O)(=O)CCc2c(CCNS(=O)(=O)Cc3ccccc3C(F)(F)F)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1" }, { "compound_id": 2124686, "pref_name": "MIPOMERSEN SODIUM", "inchikey": "OSGPYAHSKOGBFY-KMHHXCEHSA-A", "inchi": 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"COCCO[C@H]1[C@@H](O)[C@H](COP(=O)([O-])S[C@H]2[C@H](COP(=O)([O-])S[C@H]3[C@H](COP(=O)([O-])S[C@H]4[C@H](COP(=O)([O-])S[C@H]5[C@@H](OCCOC)[C@H](n6cnc7c(=O)[nH]c(N)nc76)O[C@@H]5COP(=O)([O-])S[C@H]5C[C@H](n6cc(C)c(N)nc6=O)O[C@@H]5COP(=O)([O-])S[C@H]5C[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@@H]5COP(=O)([O-])S[C@H]5C[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@@H]5COP(=O)([O-])S[C@H]5C[C@H](n6cc(C)c(N)nc6=O)O[C@@H]5COP(=O)([O-])S[C@H]5C[C@H](n6cnc7c(=O)[nH]c(N)nc76)O[C@@H]5COP(=O)([O-])S[C@H]5C[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@@H]5COP(=O)([O-])S[C@H]5C[C@H](n6cc(C)c(N)nc6=O)O[C@@H]5COP(=O)([O-])S[C@H]5C[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@@H]5COP(=O)([O-])S[C@H]5C[C@H](n6cnc7c(=O)[nH]c(N)nc76)O[C@@H]5COP(=O)([O-])S[C@H]5C[C@H](n6cnc7c(N)ncnc76)O[C@@H]5COP(=O)([O-])S[C@H]5[C@@H](OCCOC)[C@H](n6cc(C)c(N)nc6=O)O[C@@H]5COP(=O)([O-])S[C@H]5[C@@H](OCCOC)[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@@H]5COP(=O)([O-])S[C@H]5[C@@H](OCCOC)[C@H](n6cc(C)c(N)nc6=O)O[C@@H]5COP(=O)([O-])S[C@H]5[C@@H](OCCOC)[C@H](n6cc(C)c(N)nc6=O)O[C@@H]5COP(=O)([O-])S[C@H]5[C@@H](OCCOC)[C@H](n6cnc7c(=O)[nH]c(N)nc76)O[C@@H]5CO)O[C@H](n5cc(C)c(N)nc5=O)[C@H]4OCCOC)O[C@H](n4cnc5c(N)ncnc54)[C@H]3OCCOC)O[C@H](n3cc(C)c(N)nc3=O)[C@H]2OCCOC)O[C@@H]1n1cc(C)c(N)nc1=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]" }, { "compound_id": 2127772, "pref_name": "PF-04418948", "inchikey": "LWJGMYMNSNVCEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20FNO5/c1-29-19-8-4-17-11-20(9-5-16(17)10-19)30-14-23(22(27)28)12-25(13-23)21(26)15-2-6-18(24)7-3-15/h2-11H,12-14H2,1H3,(H,27,28)", "smiles": "COc1ccc2cc(OCC3(C(=O)O)CN(C(=O)c4ccc(F)cc4)C3)ccc2c1" }, { "compound_id": 2128487, "pref_name": "TIVANTINIB", "inchikey": "UCEQXRCJXIVODC-PMACEKPBSA-N", "inchi": "InChI=1S/C23H19N3O2/c27-22-19(16-11-24-18-9-2-1-7-14(16)18)20(23(28)25-22)17-12-26-10-4-6-13-5-3-8-15(17)21(13)26/h1-3,5,7-9,11-12,19-20,24H,4,6,10H2,(H,25,27,28)/t19-,20-/m0/s1", "smiles": "O=C1NC(=O)[C@@H](c2cn3c4c(cccc24)CCC3)[C@@H]1c1c[nH]c2ccccc12" }, { "compound_id": 2323642, "pref_name": "FORODESINE HYDROCHLORIDE", "inchikey": "WEIAMZKHBCLFOG-QPAIBFMUSA-N", "inchi": "InChI=1S/C11H14N4O4.ClH/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19;/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19);1H/t5-,7+,9-,10+;/m1./s1", "smiles": "Cl.O=c1[nH]cnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12" }, { "compound_id": 2126983, "pref_name": "ILAPRAZOLE", "inchikey": "HRRXCXABAPSOCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N4O2S/c1-13-17(20-8-7-18(13)25-2)12-26(24)19-21-15-6-5-14(11-16(15)22-19)23-9-3-4-10-23/h3-11H,12H2,1-2H3,(H,21,22)", "smiles": "COc1ccnc(C[S+]([O-])c2nc3cc(-n4cccc4)ccc3[nH]2)c1C" }, { "compound_id": 2320733, "pref_name": "DANIQUIDONE", "inchikey": "SRIOCKJKFXAKHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11N3O/c16-10-5-6-13-9(7-10)8-18-14(17-13)11-3-1-2-4-12(11)15(18)19/h1-7H,8,16H2", "smiles": "Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2" }, { "compound_id": 2138279, "pref_name": "2-((4-(3-AMINO-2-(METHYLSULFINYL)-3-OXOPROPYL)PHENOXY)METHYL)-1-METHYL-1H-BENZO[D]IMIDAZOL-6-YL HYDROGEN SULFATE", "inchikey": "MKMUGVAPJFANJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N3O7S2/c1-22-16-10-14(29-31(25,26)27)7-8-15(16)21-18(22)11-28-13-5-3-12(4-6-13)9-17(19(20)23)30(2)24/h3-8,10,17H,9,11H2,1-2H3,(H2,20,23)(H,25,26,27)", "smiles": "Cn1c(COc2ccc(CC(C(N)=O)[S+](C)[O-])cc2)nc2ccc(OS(=O)(=O)O)cc21" }, { "compound_id": 2319062, "pref_name": "RO-24-7429", "inchikey": "LEAKQIXYSHIHCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13ClN4/c1-16-13-8-18-14(12-3-2-6-17-12)10-7-9(15)4-5-11(10)19-13/h2-7,17H,8H2,1H3,(H,16,19)", "smiles": "CNC1=Nc2ccc(Cl)cc2C(c2ccc[nH]2)=NC1" }, { "compound_id": 2137650, "pref_name": "2-((4-((2,4-DIOXOTHIAZOLIDIN-5-YL)METHYL)PHENOXY)METHYL)-1-METHYL-1H-BENZO[D]IMIDAZOL-6-YL HYDROGEN SULFATE", "inchikey": "INUMSVMFZRMZEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17N3O7S2/c1-22-15-9-13(29-31(25,26)27)6-7-14(15)20-17(22)10-28-12-4-2-11(3-5-12)8-16-18(23)21-19(24)30-16/h2-7,9,16H,8,10H2,1H3,(H,21,23,24)(H,25,26,27)", "smiles": "Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(OS(=O)(=O)O)cc21" }, { "compound_id": 2124998, "pref_name": "PITAVASTATIN MAGNESIUM", "inchikey": "MPAZKXHCZWDZDY-FFNUKLMVSA-L", "inchi": 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SODIUM", "inchikey": "IIUMCNJTGSMNRO-VVSKJQCTSA-L", "inchi": "InChI=1S/C23H32Cl2NO6P.2Na/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30;;/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30);;/q;2*+1/p-2/t18-,19-,20+,21+,23+;;/m1../s1", "smiles": "C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)([O-])[O-].[Na+].[Na+]" }, { "compound_id": 2123216, "pref_name": "BOCEPREVIR", "inchikey": "LHHCSNFAOIFYRV-DOVBMPENSA-N", "inchi": "InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1", "smiles": "CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C" }, { "compound_id": 2123138, "pref_name": "BACLOFEN", "inchikey": "KPYSYYIEGFHWSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)", "smiles": "NCC(CC(=O)O)c1ccc(Cl)cc1" }, { "compound_id": 2320934, "pref_name": "POTASSIUM SULFATE", "inchikey": "OTYBMLCTZGSZBG-UHFFFAOYSA-L", "inchi": "InChI=1S/2K.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2", "smiles": "O=S(=O)([O-])[O-].[K+].[K+]" }, { "compound_id": 2321838, "pref_name": "CYTISINICLINE", "inchikey": "ANJTVLIZGCUXLD-DTWKUNHWSA-N", "inchi": "InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1", "smiles": "O=c1cccc2n1C[C@@H]1CNC[C@H]2C1" }, { "compound_id": 2324895, "pref_name": "HTL-0022562", "inchikey": "LIPVCPUZWNTQHV-SAIUNTKASA-N", "inchi": "InChI=1S/C40H49N11O5/c1-26-21-28(22-29-25-44-48-34(26)29)24-32(46-38(54)51-15-8-40(9-16-51)31-3-2-10-43-35(31)47-39(55)56-40)36(52)45-33(23-27-4-11-41-12-5-27)37(53)50-19-17-49(18-20-50)30-6-13-42-14-7-30/h2-3,6-7,10,13-14,21-22,25,27,32-33,41H,4-5,8-9,11-12,15-20,23-24H2,1H3,(H,44,48)(H,45,52)(H,46,54)(H,43,47,55)/t32-,33+/m1/s1", "smiles": "Cc1cc(C[C@@H](NC(=O)N2CCC3(CC2)OC(=O)Nc2ncccc23)C(=O)N[C@@H](CC2CCNCC2)C(=O)N2CCN(c3ccncc3)CC2)cc2cn[nH]c12" }, { "compound_id": 2138323, "pref_name": "O-DEMETHYL AMBRISENTAN", "inchikey": "RYOVARHODFXRJC-GOSISDBHSA-N", "inchi": "InChI=1S/C21H20N2O4/c1-14-13-15(2)23-20(22-14)27-18(19(24)25)21(26,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-13,18,26H,1-2H3,(H,24,25)/t18-/m1/s1", "smiles": "Cc1cc(C)nc(O[C@H](C(=O)O)C(O)(c2ccccc2)c2ccccc2)n1" }, { "compound_id": 2320309, "pref_name": "AVOSENTAN", "inchikey": "YBWLTKFZAOSWSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21N5O5S/c1-15-8-9-19(25-14-15)34(29,30)28-22-20(33-18-7-5-4-6-17(18)31-2)23(32-3)27-21(26-22)16-10-12-24-13-11-16/h4-14H,1-3H3,(H,26,27,28)", "smiles": "COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccncc2)nc1OC" }, { "compound_id": 2127012, "pref_name": "INDIBULIN", "inchikey": "SOLIIYNRSAWTSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16ClN3O2/c23-16-7-5-15(6-8-16)13-26-14-19(18-3-1-2-4-20(18)26)21(27)22(28)25-17-9-11-24-12-10-17/h1-12,14H,13H2,(H,24,25,28)", "smiles": "O=C(Nc1ccncc1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12" }, { "compound_id": 2128160, "pref_name": "SELEPRESSIN", "inchikey": "JCVQBJTWWDYUFQ-MRUTUVJXSA-N", "inchi": "InChI=1S/C46H73N13O11S2/c1-5-26(4)38-45(69)54-30(14-9-17-35(48)60)41(65)56-32(21-36(49)61)42(66)57-33(24-72-71-23-28(47)39(63)55-31(43(67)58-38)20-27-12-7-6-8-13-27)46(70)59-19-11-16-34(59)44(68)53-29(15-10-18-51-25(2)3)40(64)52-22-37(50)62/h6-8,12-13,25-26,28-34,38,51H,5,9-11,14-24,47H2,1-4H3,(H2,48,60)(H2,49,61)(H2,50,62)(H,52,64)(H,53,68)(H,54,69)(H,55,63)(H,56,65)(H,57,66)(H,58,67)/t26-,28-,29-,30-,31-,32-,33-,34-,38-/m0/s1", "smiles": "CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCC(N)=O)NC1=O" }, { "compound_id": 2124352, "pref_name": "IOTHALAMATE MEGLUMINE", "inchikey": "VLHUSFYMPUDOEL-WZTVWXICSA-N", "inchi": "InChI=1S/C11H9I3N2O4.C7H17NO5/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-2H3,(H,15,18)(H,16,17)(H,19,20);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1", "smiles": "CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO" }, { "compound_id": 2123520, "pref_name": "CODEINE SULFATE", "inchikey": "REJWPZYIFAQSIK-FFHNEAJVSA-N", "inchi": "InChI=1S/C18H21NO3.H2O4S/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;1-5(2,3)4/h3-6,11-13,17,20H,7-9H2,1-2H3;(H2,1,2,3,4)/t11-,12+,13-,17-,18-;/m0./s1", "smiles": "COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314.O=S(=O)(O)O" }, { "compound_id": 2321602, "pref_name": "CHLOPHEDIANOL", "inchikey": "WRCHFMBCVFFYEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20ClNO/c1-19(2)13-12-17(20,14-8-4-3-5-9-14)15-10-6-7-11-16(15)18/h3-11,20H,12-13H2,1-2H3", "smiles": "CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl" }, { "compound_id": 2126472, "pref_name": "DIHYDREXIDINE", "inchikey": "BGOQGUHWXBGXJW-RHSMWYFYSA-N", "inchi": "InChI=1S/C17H17NO2/c19-15-7-10-5-6-14-17(13(10)8-16(15)20)12-4-2-1-3-11(12)9-18-14/h1-4,7-8,14,17-20H,5-6,9H2/t14-,17-/m1/s1", "smiles": "Oc1cc2c(cc1O)[C@H]1c3ccccc3CN[C@@H]1CC2" }, { "compound_id": 2321003, "pref_name": "PYRUVATE SODIUM", "inchikey": "DAEPDZWVDSPTHF-UHFFFAOYSA-M", "inchi": "InChI=1S/C3H4O3.Na/c1-2(4)3(5)6;/h1H3,(H,5,6);/q;+1/p-1", "smiles": "CC(=O)C(=O)[O-].[Na+]" }, { "compound_id": 2322421, "pref_name": "LEVULINIC ACID", "inchikey": "JOOXCMJARBKPKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)", "smiles": "CC(=O)CCC(=O)O" }, { "compound_id": 2137909, "pref_name": "METHYL(S)-1-(2-((2S,3S)-3-((S)-2-AMINO-3,3-DIMETHYLBUTANAMIDO)-2-HYDROXY-4-PHENYLBUTYL)-2-(4-(PYRIDIN-2-YL)BENZYL)HYDRAZINYL)-3,3-DIMETHYL-1-OXOBUTAN-2-YLCARBAMATE", "inchikey": "CUXBSWCTEGIRQD-SYQUUIDJSA-N", "inchi": "InChI=1S/C36H50N6O5/c1-35(2,3)30(37)32(44)39-28(21-24-13-9-8-10-14-24)29(43)23-42(41-33(45)31(36(4,5)6)40-34(46)47-7)22-25-16-18-26(19-17-25)27-15-11-12-20-38-27/h8-20,28-31,43H,21-23,37H2,1-7H3,(H,39,44)(H,40,46)(H,41,45)/t28-,29-,30+,31+/m0/s1", "smiles": "COC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)C(C)(C)C)C(C)(C)C" }, { "compound_id": 2320077, "pref_name": "CEFONICID", "inchikey": "DYAIAHUQIPBDIP-AXAPSJFSSA-N", "inchi": "InChI=1S/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/t11-,13-,16-/m1/s1", "smiles": "O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12" }, { "compound_id": 2319929, "pref_name": "TERPIN", "inchikey": "RBNWAMSGVWEHFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2/c1-9(2,11)8-4-6-10(3,12)7-5-8/h8,11-12H,4-7H2,1-3H3", "smiles": "CC1(O)CCC(C(C)(C)O)CC1" }, { "compound_id": 2324392, "pref_name": "ACT-462206", "inchikey": "NHPQGZOBHSVTAQ-IBGZPJMESA-N", "inchi": "InChI=1S/C20H24N2O4S/c1-14-11-15(2)13-16(12-14)21-20(23)19-5-4-10-22(19)27(24,25)18-8-6-17(26-3)7-9-18/h6-9,11-13,19H,4-5,10H2,1-3H3,(H,21,23)/t19-/m0/s1", "smiles": "COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2cc(C)cc(C)c2)cc1" }, { "compound_id": 2320341, "pref_name": "KRN-633", "inchikey": "VPBYZLCHOKSGRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21ClN4O4/c1-4-7-22-20(26)25-15-6-5-12(8-14(15)21)29-19-13-9-17(27-2)18(28-3)10-16(13)23-11-24-19/h5-6,8-11H,4,7H2,1-3H3,(H2,22,25,26)", "smiles": "CCCNC(=O)Nc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)cc1Cl" }, { "compound_id": 2321290, "pref_name": "DANICAMTIV", "inchikey": "NREKKBAMVWQRES-MRXNPFEDSA-N", "inchi": "InChI=1S/C16H20F3N5O4S/c1-16(19,29(26,27)11-9-23(2)21-13(11)14(17)18)10-3-6-24(7-4-10)15(25)20-12-5-8-28-22-12/h5,8-10,14H,3-4,6-7H2,1-2H3,(H,20,22,25)/t16-/m1/s1", "smiles": "Cn1cc(S(=O)(=O)[C@@](C)(F)C2CCN(C(=O)Nc3ccon3)CC2)c(C(F)F)n1" }, { "compound_id": 2124849, "pref_name": "OXAMNIQUINE", "inchikey": "XCGYUJZMCCFSRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3", "smiles": "CC(C)NCC1CCc2cc(CO)c([N+](=O)[O-])cc2N1" }, { "compound_id": 2322323, "pref_name": "DIFLUCORTOLONE", "inchikey": "OGPWIDANBSLJPC-RFPWEZLHSA-N", "inchi": "InChI=1S/C22H28F2O4/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-21(15,3)22(14,24)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,18+,19-,20+,21+,22+/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO" }, { "compound_id": 2126434, "pref_name": "DESMOPRESSIN", "inchikey": "NFLWUMRGJYTJIN-NXBWRCJVSA-N", "inchi": "InChI=1S/C46H64N14O12S2/c47-35(62)15-14-29-40(67)58-32(22-36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(66)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)57-31(42(69)55-29)20-25-6-2-1-3-7-25/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,58,67)(H,59,70)(H4,50,51,52)/t28-,29-,30-,31-,32-,33-,34-/m0/s1", "smiles": "N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O" }, { "compound_id": 2319727, "pref_name": "APRACLONIDINE", "inchikey": "IEJXVRYNEISIKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10Cl2N4/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2,12H2,(H2,13,14,15)", "smiles": "Nc1cc(Cl)c(N=C2NCCN2)c(Cl)c1" }, { "compound_id": 2137889, "pref_name": "2-HYDROXY ETHINYL ESTRADIOL", "inchikey": "KQJCDKMHNQVWDV-BKRJIHRRSA-N", "inchi": "InChI=1S/C20H24O3/c1-3-20(23)9-7-16-14-5-4-12-10-17(21)18(22)11-15(12)13(14)6-8-19(16,20)2/h1,10-11,13-14,16,21-23H,4-9H2,2H3/t13-,14+,16-,19-,20-/m0/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)c(O)cc4[C@H]3CC[C@@]21C" }, { "compound_id": 2324086, "pref_name": "MYRCENE", "inchikey": "UAHWPYUMFXYFJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3", "smiles": "C=CC(=C)CCC=C(C)C" }, { "compound_id": 2323856, "pref_name": "N-DESETHYLOXYBUTYNIN", "inchikey": "SNIBJKHIKIIGPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27NO3/c1-2-21-15-9-10-16-24-19(22)20(23,17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3,5-6,11-12,18,21,23H,2,4,7-8,13-16H2,1H3", "smiles": "CCNCC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1" }, { "compound_id": 2323800, "pref_name": "TOLONIUM CHLORIDE", "inchikey": "HNONEKILPDHFOL-UHFFFAOYSA-M", "inchi": "InChI=1S/C15H16N3S.ClH/c1-9-6-13-15(8-11(9)16)19-14-7-10(18(2)3)4-5-12(14)17-13;/h4-8H,16H2,1-3H3;1H/q+1;/p-1", "smiles": "Cc1cc2nc3ccc(N(C)C)cc3[s+]c2cc1N.[Cl-]" }, { "compound_id": 2138298, "pref_name": "M2F", "inchikey": "LUEBEPGSIMTQCE-ATVHPVEESA-N", "inchi": "InChI=1S/C22H27FN4O3/c1-4-27(9-10-28)8-7-24-22(30)20-13(2)19(25-14(20)3)12-17-16-11-15(23)5-6-18(16)26-21(17)29/h5-6,11-12,25,28H,4,7-10H2,1-3H3,(H,24,30)(H,26,29)/b17-12-", "smiles": "CCN(CCO)CCNC(=O)c1c(C)[nH]c(/C=C2\\C(=O)Nc3ccc(F)cc32)c1C" }, { "compound_id": 2127040, "pref_name": "IOBITRIDOL", "inchikey": "YLPBXIKWXNRACS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33)", "smiles": "CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I" }, { "compound_id": 2323852, "pref_name": "CANFOSFAMIDE HYDROCHLORIDE", "inchikey": "NECZZOFFLFZNHL-XVGZVFJZSA-N", "inchi": "InChI=1S/C26H40Cl4N5O10PS.ClH/c27-8-12-34(13-9-28)46(42,35(14-10-29)15-11-30)45-16-17-47(43,44)18-21(32-22(36)7-6-20(31)25(38)39)24(37)33-23(26(40)41)19-4-2-1-3-5-19;/h1-5,20-21,23H,6-18,31H2,(H,32,36)(H,33,37)(H,38,39)(H,40,41);1H/t20-,21-,23+;/m0./s1", "smiles": "Cl.N[C@@H](CCC(=O)N[C@@H](CS(=O)(=O)CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)C(=O)N[C@@H](C(=O)O)c1ccccc1)C(=O)O" }, { "compound_id": 2123466, "pref_name": "CINOXACIN", "inchikey": "VDUWPHTZYNWKRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2O5/c1-2-14-7-4-9-8(18-5-19-9)3-6(7)11(15)10(13-14)12(16)17/h3-4H,2,5H2,1H3,(H,16,17)", "smiles": "CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3" }, { "compound_id": 2324644, "pref_name": "ICAPAMESPIB", "inchikey": "UYODNJZBUUEXPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23IN6O2S/c1-19(2,3)8-22-4-5-26-17-15(16(21)23-9-24-17)25-18(26)29-14-7-13-12(6-11(14)20)27-10-28-13/h6-7,9,22H,4-5,8,10H2,1-3H3,(H2,21,23,24)", "smiles": "CC(C)(C)CNCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)ncnc21" }, { "compound_id": 2127066, "pref_name": "ISOQUERCETIN", "inchikey": "OVSQVDMCBVZWGM-QSOFNFLRSA-N", "inchi": "InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1", "smiles": "O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12" }, { "compound_id": 2126636, "pref_name": "ESKETAMINE", "inchikey": "YQEZLKZALYSWHR-ZDUSSCGKSA-N", "inchi": "InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3/t13-/m0/s1", "smiles": "CN[C@]1(c2ccccc2Cl)CCCCC1=O" }, { "compound_id": 2319867, "pref_name": "HEXAMIDINE", "inchikey": "OQLKNTOKMBVBKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26N4O2/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24/h5-12H,1-4,13-14H2,(H3,21,22)(H3,23,24)", "smiles": "N=C(N)c1ccc(OCCCCCCOc2ccc(C(=N)N)cc2)cc1" }, { "compound_id": 2123755, "pref_name": "DOXERCALCIFEROL", "inchikey": "HKXBNHCUPKIYDM-CGMHZMFXSA-N", "inchi": "InChI=1S/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3/b10-9+,22-11+,23-12-/t19-,20+,24+,25+,26-,27-,28+/m0/s1", "smiles": "C=C1/C(=C\\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)C)C[C@@H](O)C[C@@H]1O" }, { "compound_id": 2124683, "pref_name": "MILTEFOSINE", "inchikey": "PQLXHQMOHUQAKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H46NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-27(23,24)26-21-19-22(2,3)4/h5-21H2,1-4H3", "smiles": "CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C" }, { "compound_id": 2126948, "pref_name": "HYOSCYAMINE", "inchikey": "RKUNBYITZUJHSG-FXUDXRNXSA-N", "inchi": "InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m1/s1", "smiles": "CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@H](CO)c1ccccc1)C2" }, { "compound_id": 2124685, "pref_name": "MINOXIDIL", "inchikey": "ZFMITUMMTDLWHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6H,1-5,10H2,(H2,11,12)", "smiles": "Nc1cc(N2CCCCC2)nc(N)[n+]1[O-]" }, { "compound_id": 2321441, "pref_name": "ENARODUSTAT", "inchikey": "NALAUGMPMIVAOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N4O4/c22-13-8-12(7-6-11-4-2-1-3-5-11)21-16(19-10-20-21)15(13)17(25)18-9-14(23)24/h1-5,8,10,22H,6-7,9H2,(H,18,25)(H,23,24)", "smiles": "O=C(O)CNC(=O)c1c(O)cc(CCc2ccccc2)n2ncnc12" }, { "compound_id": 2128036, "pref_name": "RETOSIBAN", "inchikey": "PLVGDGRBPMVYPB-FDUHJNRSSA-N", "inchi": "InChI=1S/C27H34N4O5/c1-4-16(2)23-25(32)29-22(20-13-18-7-5-6-8-19(18)14-20)26(33)31(23)24(21-15-36-17(3)28-21)27(34)30-9-11-35-12-10-30/h5-8,15-16,20,22-24H,4,9-14H2,1-3H3,(H,29,32)/t16-,22+,23+,24+/m0/s1", "smiles": "CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1coc(C)n1" }, { "compound_id": 2321816, "pref_name": "BMS-223131", "inchikey": "QESHSZWKJULSAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13ClF3NO3/c19-10-2-4-15(25)13(8-10)16-11(5-6-24)17(26)23-14-3-1-9(7-12(14)16)18(20,21)22/h1-4,7-8,24-25H,5-6H2,(H,23,26)", "smiles": "O=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1CCO" }, { "compound_id": 2318868, "pref_name": "DIBROMSALAN", "inchikey": "CTFFKFYWSOSIAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9Br2NO2/c14-8-1-4-10(5-2-8)16-13(18)11-7-9(15)3-6-12(11)17/h1-7,17H,(H,16,18)", "smiles": "O=C(Nc1ccc(Br)cc1)c1cc(Br)ccc1O" }, { "compound_id": 2322148, "pref_name": "ERYTHROMYCIN ACISTRATE", "inchikey": "CVBHEIRZLPKMSH-SNWVVRALSA-N", "inchi": "InChI=1S/C39H69NO14/c1-15-27-39(11,47)32(43)21(4)29(42)19(2)17-37(9,46)34(54-36-31(51-25(8)41)26(40(12)13)16-20(3)49-36)22(5)30(23(6)35(45)52-27)53-28-18-38(10,48-14)33(44)24(7)50-28/h19-24,26-28,30-34,36,43-44,46-47H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,26+,27-,28+,30+,31-,32-,33+,34-,36+,37-,38-,39-/m1/s1", "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O" }, { "compound_id": 2127221, "pref_name": "LISURIDE", "inchikey": "BKRGVLQUQGGVSM-KBXCAEBGSA-N", "inchi": "InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18+/m0/s1", "smiles": "CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1" }, { "compound_id": 2127605, "pref_name": "OLSALAZINE", "inchikey": "QQBDLJCYGRGAKP-FOCLMDBBSA-N", "inchi": "InChI=1S/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,17-18H,(H,19,20)(H,21,22)/b16-15+", "smiles": "O=C(O)c1cc(/N=N/c2ccc(O)c(C(=O)O)c2)ccc1O" }, { "compound_id": 2323677, "pref_name": "GENZ-644282", "inchikey": "BAORCAMWLWRZQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21N3O5/c1-23-4-5-25-21-14-8-19-20(30-11-29-19)9-16(14)24-10-15(21)12-6-17(27-2)18(28-3)7-13(12)22(25)26/h6-10,23H,4-5,11H2,1-3H3", "smiles": "CNCCn1c(=O)c2cc(OC)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4" }, { "compound_id": 2126415, "pref_name": "DELAMANID", "inchikey": "XDAOLTSRNUSPPH-XMMPIXPASA-N", "inchi": "InChI=1S/C25H25F3N4O6/c1-24(15-31-14-22(32(33)34)29-23(31)38-24)16-35-18-4-2-17(3-5-18)30-12-10-20(11-13-30)36-19-6-8-21(9-7-19)37-25(26,27)28/h2-9,14,20H,10-13,15-16H2,1H3/t24-/m1/s1", "smiles": "C[C@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1" }, { "compound_id": 2125668, "pref_name": "ABT-384", "inchikey": "CLHMYBJIOZXCEX-QIGVQZHLSA-N", "inchi": "InChI=1S/C25H34F3N5O2/c1-23(2,33-7-5-32(6-8-33)19-4-3-18(14-30-19)25(26,27)28)22(35)31-20-16-9-15-10-17(20)13-24(11-15,12-16)21(29)34/h3-4,14-17,20H,5-13H2,1-2H3,(H2,29,34)(H,31,35)/t15?,16?,17?,20-,24?", "smiles": "CC(C)(C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1" }, { "compound_id": 2125098, "pref_name": "PYRIDOSTIGMINE BROMIDE", "inchikey": "VNYBTNPBYXSMOO-UHFFFAOYSA-M", "inchi": "InChI=1S/C9H13N2O2.BrH/c1-10(2)9(12)13-8-5-4-6-11(3)7-8;/h4-7H,1-3H3;1H/q+1;/p-1", "smiles": "CN(C)C(=O)Oc1ccc[n+](C)c1.[Br-]" }, { "compound_id": 2321275, "pref_name": "SULOPENEM ETZADROXIL", "inchikey": "NBPVNGWRLGHULH-JKOUTOBWSA-N", "inchi": "InChI=1S/C19H27NO7S3/c1-4-11(5-2)17(23)26-9-27-18(24)14-19(28-12-6-7-30(25)8-12)29-16-13(10(3)21)15(22)20(14)16/h10-13,16,21H,4-9H2,1-3H3/t10-,12+,13+,16-,30?/m1/s1", "smiles": "CCC(CC)C(=O)OCOC(=O)C1=C(S[C@H]2CC[S+]([O-])C2)S[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12" }, { "compound_id": 2319772, "pref_name": "PC-786", "inchikey": "VTCJNYICQADBJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C41H38FN5O4S/c1-25-20-31(37(43-22-25)46-23-41(24-46)15-18-51-19-16-41)38(48)44-29-12-10-27(11-13-29)40(50)47-17-14-28-21-34(52-36(28)30-7-3-4-9-33(30)47)39(49)45-35-26(2)6-5-8-32(35)42/h3-13,20-22H,14-19,23-24H2,1-2H3,(H,44,48)(H,45,49)", "smiles": "Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)Nc5c(C)cccc5F)sc4-c4ccccc43)cc2)c1" }, { "compound_id": 2137648, "pref_name": "TETRAHYDROFURAN", "inchikey": "WYURNTSHIVDZCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2", "smiles": "C1CCOC1" }, { "compound_id": 2124893, "pref_name": "PARGYLINE HYDROCHLORIDE", "inchikey": "BCXCABRDBBWWGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13N.ClH/c1-3-9-12(2)10-11-7-5-4-6-8-11;/h1,4-8H,9-10H2,2H3;1H", "smiles": "C#CCN(C)Cc1ccccc1.Cl" }, { "compound_id": 2123141, "pref_name": "BARICITINIB", "inchikey": "XUZMWHLSFXCVMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)", "smiles": "CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1" }, { "compound_id": 2318597, "pref_name": "VCH-759", "inchikey": "CKVYPTIWERNFSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H31NO4S/c1-16-7-9-18(10-8-16)24(28)26(19-11-13-20(27)14-12-19)21-15-22(31-23(21)25(29)30)17-5-3-2-4-6-17/h2-6,15-16,18-20,27H,7-14H2,1H3,(H,29,30)", "smiles": "CC1CCC(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)O)C2CCC(O)CC2)CC1" }, { "compound_id": 2126885, "pref_name": "GS-6620", "inchikey": "YAAQYJCOIFNMKX-RSTNYOGXSA-N", "inchi": "InChI=1S/C29H37N6O9P/c1-17(2)26(36)42-24-22(43-29(15-30,28(24,6)38)23-13-12-21-25(31)32-16-33-35(21)23)14-40-45(39,44-20-10-8-7-9-11-20)34-19(5)27(37)41-18(3)4/h7-13,16-19,22,24,38H,14H2,1-6H3,(H,34,39)(H2,31,32,33)/t19-,22+,24+,28+,29-,45-/m0/s1", "smiles": "CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@](C)(O)[C@@H]1OC(=O)C(C)C)Oc1ccccc1" }, { "compound_id": 2138282, "pref_name": "HYDROXY-ANASTROZOLE GLUCURONIDE CONJUGATE", "inchikey": "RCRSVHSRIMHUKO-JUVIALTQSA-N", "inchi": "InChI=1S/C23H27N5O7/c1-22(2,8-24)14-4-13(7-28-12-26-11-27-28)5-15(6-14)23(3,9-25)10-34-21-18(31)16(29)17(30)19(35-21)20(32)33/h4-6,11-12,16-19,21,29-31H,7,10H2,1-3H3,(H,32,33)/t16-,17-,18+,19-,21?,23?/m0/s1", "smiles": "CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C#N)COC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1" }, { "compound_id": 2126217, "pref_name": "CETIRIZINE", "inchikey": "ZKLPARSLTMPFCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)", "smiles": "O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1" }, { "compound_id": 2127403, "pref_name": "MK-3281", "inchikey": "YQUCBFIQSJVCOR-JOCHJYFZSA-N", "inchi": "InChI=1S/C29H37N3O3/c1-30(2)15-16-31(3)22-18-32-25-17-21(29(33)34)13-14-23(25)27(20-9-5-4-6-10-20)28(32)24-11-7-8-12-26(24)35-19-22/h7-8,11-14,17,20,22H,4-6,9-10,15-16,18-19H2,1-3H3,(H,33,34)/t22-/m1/s1", "smiles": "CN(C)CCN(C)[C@H]1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1" }, { "compound_id": 2320478, "pref_name": "PHYSOSTIGMINE SULFATE", "inchikey": "YYBNDIVPHIWTPK-KYJQVDHRSA-N", "inchi": "InChI=1S/2C15H21N3O2.H2O4S/c2*1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2;1-5(2,3)4/h2*5-6,9,13H,7-8H2,1-4H3,(H,16,19);(H2,1,2,3,4)/t2*13-,15+;/m11./s1", "smiles": "CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C.CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C.O=S(=O)(O)O" }, { "compound_id": 2125928, "pref_name": "BECATECARIN", "inchikey": "JSKFWUPVIZYJMR-UDOAKELVSA-N", "inchi": "InChI=1S/C33H34Cl2N4O7/c1-4-37(5-2)12-13-38-31(43)22-20-15-8-6-10-17(34)24(15)36-25(20)27-21(23(22)32(38)44)16-9-7-11-18(35)26(16)39(27)33-29(42)28(41)30(45-3)19(14-40)46-33/h6-11,19,28-30,33,36,40-42H,4-5,12-14H2,1-3H3/t19-,28-,29-,30-,33-/m1/s1", "smiles": "CCN(CC)CCN1C(=O)c2c(c3c4cccc(Cl)c4n([C@@H]4O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]4O)c3c3[nH]c4c(Cl)cccc4c23)C1=O" }, { "compound_id": 2137677, "pref_name": "(S)-(E)-5-(N-ACETYLCYSTEIN- S-YL)-3-ENE VPA", "inchikey": "YQPSXCCXWFQDBZ-LJRGRFNSSA-N", "inchi": "InChI=1S/C13H21NO5S/c1-3-5-10(12(16)17)6-4-7-20-8-11(13(18)19)14-9(2)15/h4,6,10-11H,3,5,7-8H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/b6-4+/t10-,11-/m0/s1", "smiles": "CCC[C@@H](/C=C/CSC[C@H](NC(C)=O)C(=O)O)C(=O)O" }, { "compound_id": 2319349, "pref_name": "FLUORODOPA", "inchikey": "PAXWQORCRCBOCU-LURJTMIESA-N", "inchi": "InChI=1S/C9H10FNO4/c10-5-3-8(13)7(12)2-4(5)1-6(11)9(14)15/h2-3,6,12-13H,1,11H2,(H,14,15)/t6-/m0/s1", "smiles": "N[C@@H](Cc1cc(O)c(O)cc1F)C(=O)O" }, { "compound_id": 2127303, "pref_name": "MAXACALCITOL", "inchikey": "DTXXSJZBSTYZKE-ZDQKKZTESA-N", "inchi": "InChI=1S/C26H42O4/c1-17-20(15-21(27)16-24(17)28)9-8-19-7-6-12-26(5)22(10-11-23(19)26)18(2)30-14-13-25(3,4)29/h8-9,18,21-24,27-29H,1,6-7,10-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24-,26+/m0/s1", "smiles": "C=C1/C(=C\\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)OCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O" }, { "compound_id": 2126477, "pref_name": "DIMESNA", "inchikey": "KQYGMURBTJPBPQ-UHFFFAOYSA-L", "inchi": "InChI=1S/C4H10O6S4.2Na/c5-13(6,7)3-1-11-12-2-4-14(8,9)10;;/h1-4H2,(H,5,6,7)(H,8,9,10);;/q;2*+1/p-2", "smiles": "O=S(=O)([O-])CCSSCCS(=O)(=O)[O-].[Na+].[Na+]" }, { "compound_id": 2125606, "pref_name": "VITAMIN A PALMITATE", "inchikey": "VYGQUTWHTHXGQB-FFHKNEKCSA-N", "inchi": "InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+", "smiles": "CCCCCCCCCCCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C" }, { "compound_id": 2324799, "pref_name": "BI 639667", "inchikey": "PXQATVYJKMMHAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18FN5O3S/c1-32(30,31)20-10-14(6-9-25-20)22(7-8-22)27-21(29)18-11-24-13-19-17(18)12-26-28(19)16-4-2-15(23)3-5-16/h2-6,9-13H,7-8H2,1H3,(H,27,29)", "smiles": "CS(=O)(=O)c1cc(C2(NC(=O)c3cncc4c3cnn4-c3ccc(F)cc3)CC2)ccn1" }, { "compound_id": 2126940, "pref_name": "HYDROQUINONE", "inchikey": "QIGBRXMKCJKVMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H", "smiles": "Oc1ccc(O)cc1" }, { "compound_id": 2125059, "pref_name": "PROBENECID", "inchikey": "DBABZHXKTCFAPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)", "smiles": "CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1" }, { "compound_id": 2324809, "pref_name": "H-100", "inchikey": "ILTWRLHXJMWZHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11N3O3/c12-5-6-13-10(15)7-14-9-3-1-8(2-4-9)11(16)17/h1-4,14H,6-7H2,(H,13,15)(H,16,17)", "smiles": "N#CCNC(=O)CNc1ccc(C(=O)O)cc1" }, { "compound_id": 2128533, "pref_name": "TRIBUTYRIN", "inchikey": "UYXTWWCETRIEDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3", "smiles": "CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC" }, { "compound_id": 2123839, "pref_name": "EPINEPHRINE BITARTRATE", "inchikey": "YLXIPWWIOISBDD-FVGYRXGTSA-N", "inchi": "InChI=1S/C9H13NO3.C4H6O6/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;5-1(3(7)8)2(6)4(9)10/h2-4,9-13H,5H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t9-;/m0./s1", "smiles": "CNC[C@H](O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=O)O" }, { "compound_id": 2319182, "pref_name": "RUSALATIDE", "inchikey": "ZZASKUJKXIXHIC-VKDININFSA-N", "inchi": "InChI=1S/C97H147N29O35S/c1-48(2)79(80(101)145)124-92(157)60(35-51-15-6-5-7-16-51)120-94(159)66-20-13-33-125(66)73(134)45-105-68(129)40-107-86(151)64(46-127)122-90(155)62(38-77(141)142)115-72(133)44-110-85(150)57(27-29-75(137)138)118-93(158)65(47-162)123-82(147)50(4)111-88(153)61(37-76(139)140)114-71(132)43-108-83(148)54(19-12-32-104-97(102)103)116-87(152)55(17-8-10-30-98)112-69(130)42-109-84(149)56(26-28-74(135)136)117-91(156)63(39-78(143)144)121-95(160)67-21-14-34-126(67)96(161)58(18-9-11-31-99)119-89(154)59(36-52-22-24-53(128)25-23-52)113-70(131)41-106-81(146)49(3)100/h5-7,15-16,22-25,48-50,54-67,79,127-128,162H,8-14,17-21,26-47,98-100H2,1-4H3,(H2,101,145)(H,105,129)(H,106,146)(H,107,151)(H,108,148)(H,109,149)(H,110,150)(H,111,153)(H,112,130)(H,113,131)(H,114,132)(H,115,133)(H,116,152)(H,117,156)(H,118,158)(H,119,154)(H,120,159)(H,121,160)(H,122,155)(H,123,147)(H,124,157)(H,135,136)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H4,102,103,104)/t49-,50-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,79-/m0/s1", "smiles": "CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)N)C(N)=O" }, { "compound_id": 2123579, "pref_name": "DALFAMPRIDINE", "inchikey": "NUKYPUAOHBNCPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)", "smiles": "Nc1ccncc1" }, { "compound_id": 2129555, "pref_name": "BERAPROST SODIUM", "inchikey": "YTCZZXIRLARSET-VJRSQJMHSA-M", "inchi": "InChI=1S/C24H30O5.Na/c1-3-4-7-15(2)19(25)13-12-17-20(26)14-21-23(17)18-10-5-8-16(24(18)29-21)9-6-11-22(27)28;/h5,8,10,12-13,15,17,19-21,23,25-26H,6-7,9,11,14H2,1-2H3,(H,27,28);/q;+1/p-1/b13-12+;/t15?,17-,19+,20+,21-,23-;/m0./s1", "smiles": "CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2c3cccc(CCCC(=O)[O-])c3O[C@H]2C[C@H]1O.[Na+]" }, { "compound_id": 2130844, "pref_name": "VERICIGUAT", "inchikey": "QZFHIXARHDBPBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16F2N8O2/c1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21/h2-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27)", "smiles": "COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N" }, { "compound_id": 2128330, "pref_name": "TAK-593", "inchikey": "DZFZXPPHBWCXPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23N7O3/c1-13-4-7-16(11-17(13)24-23(32)18-10-14(2)27-29(18)3)33-21-9-8-20-25-19(12-30(20)28-21)26-22(31)15-5-6-15/h4,7-12,15H,5-6H2,1-3H3,(H,24,32)(H,26,31)", "smiles": "Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1" }, { "compound_id": 2126907, "pref_name": "HENATINIB", "inchikey": "MCTXSDCWFQAGFS-UEXNTNOUSA-N", "inchi": "InChI=1S/C25H29FN4O4/c1-15-22(12-19-18-11-16(26)4-5-20(18)28-24(19)32)27-21-3-2-6-30(25(33)23(15)21)14-17(31)13-29-7-9-34-10-8-29/h4-5,11-12,17,27,31H,2-3,6-10,13-14H2,1H3,(H,28,32)/b19-12-/t17-/m1/s1", "smiles": "Cc1c(/C=C2\\C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(C[C@H](O)CN1CCOCC1)CCC2" }, { "compound_id": 2320862, "pref_name": "BILIRUBIN", "inchikey": "BPYKTIZUTYGOLE-IFADSCNNSA-N", "inchi": "InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-", "smiles": "C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O" }, { "compound_id": 2130333, "pref_name": "FLORBETABEN", "inchikey": "NCWZOASIUQVOFA-NSCUHMNNSA-N", "inchi": "InChI=1S/C21H26FNO3/c1-23-20-8-4-18(5-9-20)2-3-19-6-10-21(11-7-19)26-17-16-25-15-14-24-13-12-22/h2-11,23H,12-17H2,1H3/b3-2+", "smiles": "CNc1ccc(/C=C/c2ccc(OCCOCCOCCF)cc2)cc1" }, { "compound_id": 2124886, "pref_name": "PANCURONIUM BROMIDE", "inchikey": "NPIJXCQZLFKBMV-YTGGZNJNSA-L", "inchi": "InChI=1S/C35H60N2O4.2BrH/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36;;/h26-33H,7-23H2,1-6H3;2*1H/q+2;;/p-2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-;;/m0../s1", "smiles": "CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1.[Br-].[Br-]" }, { "compound_id": 2127519, "pref_name": "NERAMEXANE", "inchikey": "OGZQTTHDGQBLBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H23N/c1-9(2)6-10(3,4)8-11(5,12)7-9/h6-8,12H2,1-5H3", "smiles": "CC1(C)CC(C)(C)CC(C)(N)C1" }, { "compound_id": 2127442, "pref_name": "MOTESANIB DIPHOSPHATE", "inchikey": "ONDPWWDPQDCQNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N5O.2H3O4P/c1-22(2)14-26-19-12-16(5-6-18(19)22)27-21(28)17-4-3-9-24-20(17)25-13-15-7-10-23-11-8-15;2*1-5(2,3)4/h3-12,26H,13-14H2,1-2H3,(H,24,25)(H,27,28);2*(H3,1,2,3,4)", "smiles": "CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21.O=P(O)(O)O.O=P(O)(O)O" }, { "compound_id": 2137668, "pref_name": "2-EN(Z) VALPROIC ACID", "inchikey": "ZKNJEOBYOLUGKJ-ALCCZGGFSA-N", "inchi": "InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h5H,3-4,6H2,1-2H3,(H,9,10)/b7-5-", "smiles": "CC/C=C(/CCC)C(=O)O" }, { "compound_id": 2138123, "pref_name": "3-(4-((6-METHOXY-1-METHYL-1H-BENZO[D]IMIDAZOL-2-YL)METHOXY)PHENYL)-2-(METHYLSULFONYL)PROPANAMIDE", "inchikey": "CFOSYNLCBUVBPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N3O5S/c1-23-17-11-15(27-2)8-9-16(17)22-19(23)12-28-14-6-4-13(5-7-14)10-18(20(21)24)29(3,25)26/h4-9,11,18H,10,12H2,1-3H3,(H2,21,24)", "smiles": "COc1ccc2nc(COc3ccc(CC(C(N)=O)S(C)(=O)=O)cc3)n(C)c2c1" }, { "compound_id": 2319342, "pref_name": "ENCENICLINE", "inchikey": "SSRDSYXGYPJKRR-ZDUSSCGKSA-N", "inchi": "InChI=1S/C16H17ClN2OS/c17-12-3-1-2-11-8-14(21-15(11)12)16(20)18-13-9-19-6-4-10(13)5-7-19/h1-3,8,10,13H,4-7,9H2,(H,18,20)/t13-/m0/s1", "smiles": "O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(Cl)c2s1" }, { "compound_id": 2125705, "pref_name": "AFATINIB", "inchikey": "ULXXDDBFHOBEHA-CWDCEQMOSA-N", "inchi": "InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1", "smiles": "CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1" }, { "compound_id": 2320673, "pref_name": "TETRAHYDROPALMATINE", "inchikey": "AEQDJSLRWYMAQI-KRWDZBQOSA-N", "inchi": "InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m0/s1", "smiles": "COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2" }, { "compound_id": 2124815, "pref_name": "OFLOXACIN", "inchikey": "GSDSWSVVBLHKDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)", "smiles": "CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23" }, { "compound_id": 2124765, "pref_name": "NIACIN", "inchikey": "PVNIIMVLHYAWGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)", "smiles": "O=C(O)c1cccnc1" }, { "compound_id": 2321227, "pref_name": "ARTENIMOL", "inchikey": "BJDCWCLMFKKGEE-CMDXXVQNSA-N", "inchi": "InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11+,12+,13-,14+,15-/m1/s1", "smiles": "C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4" }, { "compound_id": 2126691, "pref_name": "FENFLURAMINE", "inchikey": "DBGIVFWFUFKIQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3", "smiles": "CCNC(C)Cc1cccc(C(F)(F)F)c1" }, { "compound_id": 2126444, "pref_name": "DEXKETOPROFEN", "inchikey": "DKYWVDODHFEZIM-NSHDSACASA-N", "inchi": "InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m0/s1", "smiles": "C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1" }, { "compound_id": 2318656, "pref_name": "TENIFATECAN", "inchikey": "KRHZRBUSQSYTTP-PTXGIJCNSA-N", "inchi": "InChI=1S/C55H72N2O9/c1-11-39-41-28-38(21-22-45(41)56-49-42(39)30-57-46(49)29-44-43(52(57)60)31-63-53(61)55(44,62)12-2)64-47(58)23-24-48(59)65-50-35(7)36(8)51-40(37(50)9)25-27-54(10,66-51)26-15-20-34(6)19-14-18-33(5)17-13-16-32(3)4/h21-22,28-29,32-34,62H,11-20,23-27,30-31H2,1-10H3/t33-,34-,54-,55+/m1/s1", "smiles": "CCc1c2c(nc3ccc(OC(=O)CCC(=O)Oc4c(C)c(C)c5c(c4C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O5)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC" }, { "compound_id": 2126350, "pref_name": "CT-2584", "inchikey": "MZNMZWZGUGFQJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H55N5O3/c1-4-5-6-7-8-9-10-13-16-19-22-31-24-26(36)21-18-15-12-11-14-17-20-23-35-29(37)27-28(32-25-33(27)2)34(3)30(35)38/h25-26,31,36H,4-24H2,1-3H3", "smiles": "CCCCCCCCCCCCNCC(O)CCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O" }, { "compound_id": 2125688, "pref_name": "ACOTIAMIDE", "inchikey": "TWHZNAUBXFZMCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H30N4O5S/c1-12(2)25(13(3)4)8-7-22-20(28)15-11-31-21(23-15)24-19(27)14-9-17(29-5)18(30-6)10-16(14)26/h9-13,26H,7-8H2,1-6H3,(H,22,28)(H,23,24,27)", "smiles": "COc1cc(O)c(C(=O)Nc2nc(C(=O)NCCN(C(C)C)C(C)C)cs2)cc1OC" }, { "compound_id": 2319720, "pref_name": "TRICHLORFON", "inchikey": "NFACJZMKEDPNKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3", "smiles": "COP(=O)(OC)C(O)C(Cl)(Cl)Cl" }, { "compound_id": 2126113, "pref_name": "CALCIUM", "inchikey": "FAQLAUHZSGTTLN-UHFFFAOYSA-N", "inchi": "InChI=1S/Ca.2H", "smiles": "[CaH2]" }, { "compound_id": 2321460, "pref_name": "ELSULFAVIRINE SODIUM", "inchikey": "UJFARQSHFFWJHD-UHFFFAOYSA-M", "inchi": "InChI=1S/C24H17BrCl2FN3O5S.Na/c1-2-21(32)31-37(34,35)17-4-6-20(19(27)11-17)30-22(33)9-14-3-5-18(25)24(23(14)28)36-16-8-13(12-29)7-15(26)10-16;/h3-8,10-11H,2,9H2,1H3,(H2,30,31,32,33);/q;+1/p-1", "smiles": "CCC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)Cc2ccc(Br)c(Oc3cc(Cl)cc(C#N)c3)c2F)c(Cl)c1.[Na+]" }, { "compound_id": 2319348, "pref_name": "TELRATOLIMOD", "inchikey": "RRTPWQXEERTRRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H59N5O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-27-33(42)38-28-22-23-29-43-41-32(26-6-4-2)40-34-35(41)30-24-20-21-25-31(30)39-36(34)37/h20-21,24-25H,3-19,22-23,26-29H2,1-2H3,(H2,37,39)(H,38,42)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCCCOn1c(CCCC)nc2c(N)nc3ccccc3c21" }, { "compound_id": 2127585, "pref_name": "ODALASVIR", "inchikey": "LSYBRGMTRKJATA-IVEWBXRVSA-N", "inchi": "InChI=1S/C60H72N8O6/c1-33(2)53(65-59(71)73-5)57(69)67-49-13-9-7-11-41(49)31-51(67)55-61-45-25-23-39(29-47(45)63-55)43-27-35-15-19-37(43)21-17-36-16-20-38(22-18-35)44(28-36)40-24-26-46-48(30-40)64-56(62-46)52-32-42-12-8-10-14-50(42)68(52)58(70)54(34(3)4)66-60(72)74-6/h15-16,19-20,23-30,33-34,41-42,49-54H,7-14,17-18,21-22,31-32H2,1-6H3,(H,61,63)(H,62,64)(H,65,71)(H,66,72)/t41-,42-,49-,50-,51-,52-,53-,54-/m0/s1", "smiles": "COC(=O)N[C@H](C(=O)N1[C@H](c2nc3cc(-c4cc5ccc4CCc4ccc(c(-c6ccc7[nH]c([C@@H]8C[C@@H]9CCCC[C@@H]9N8C(=O)[C@@H](NC(=O)OC)C(C)C)nc7c6)c4)CC5)ccc3[nH]2)C[C@@H]2CCCC[C@@H]21)C(C)C" }, { "compound_id": 2320730, "pref_name": "MENADIOL DIPHOSPHORIC ACID", "inchikey": "JTNHOVZOOVVGHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O8P2/c1-7-6-10(18-20(12,13)14)8-4-2-3-5-9(8)11(7)19-21(15,16)17/h2-6H,1H3,(H2,12,13,14)(H2,15,16,17)", "smiles": "Cc1cc(OP(=O)(O)O)c2ccccc2c1OP(=O)(O)O" }, { "compound_id": 2128555, "pref_name": "TRIPTOLIDE", "inchikey": "DFBIRQPKNDILPW-CIVMWXNOSA-N", "inchi": "InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1", "smiles": "CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@@H]2O" }, { "compound_id": 2127271, "pref_name": "LYNESTRENOL", "inchikey": "YNVGQYHLRCDXFQ-XGXHKTLJSA-N", "inchi": "InChI=1S/C20H28O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h1,6,15-18,21H,4-5,7-13H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C" }, { "compound_id": 2125160, "pref_name": "RIMANTADINE HYDROCHLORIDE", "inchikey": "OZBDFBJXRJWNAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H21N.ClH/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12;/h8-11H,2-7,13H2,1H3;1H", "smiles": "CC(N)C12CC3CC(CC(C3)C1)C2.Cl" }, { "compound_id": 2128087, "pref_name": "ROPINIROLE", "inchikey": "UHSKFQJFRQCDBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19)", "smiles": "CCCN(CCC)CCc1cccc2c1CC(=O)N2" }, { "compound_id": 2128475, "pref_name": "TIPIFARNIB", "inchikey": "PLHJCIYEEKOWNM-HHHXNRCGSA-N", "inchi": "InChI=1S/C27H22Cl2N4O/c1-32-16-31-15-25(32)27(30,18-6-9-20(28)10-7-18)19-8-11-24-23(13-19)22(14-26(34)33(24)2)17-4-3-5-21(29)12-17/h3-16H,30H2,1-2H3/t27-/m1/s1", "smiles": "Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C" }, { "compound_id": 2322290, "pref_name": "TIAPRIDE HYDROCHLORIDE", "inchikey": "OTFDPNXIVHBTKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24N2O4S.ClH/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3;/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18);1H", "smiles": "CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC.Cl" }, { "compound_id": 2125680, "pref_name": "ACETIC ACID", "inchikey": "QTBSBXVTEAMEQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)", "smiles": "CC(=O)O" }, { "compound_id": 2126163, "pref_name": "CC-11006", "inchikey": "ZBXHNCURDISBRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N3O5/c22-13-7-6-12(16(24)20-13)21-17(25)11-3-1-2-10(14(11)18(21)26)8-19-15(23)9-4-5-9/h1-3,9,12H,4-8H2,(H,19,23)(H,20,22,24)", "smiles": "O=C1CCC(N2C(=O)c3cccc(CNC(=O)C4CC4)c3C2=O)C(=O)N1" }, { "compound_id": 2128606, "pref_name": "URSOLIC ACID", "inchikey": "WCGUUGGRBIKTOS-GPOJBZKASA-N", "inchi": "InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1", "smiles": "C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C" }, { "compound_id": 2125707, "pref_name": "AFIMOXIFENE", "inchikey": "TXUZVZSFRXZGTL-QPLCGJKRSA-N", "inchi": "InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-", "smiles": "CC/C(=C(\\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1" }, { "compound_id": 2318956, "pref_name": "NOMIFENSINE MALEATE", "inchikey": "GEOCVSMCLVIOEV-BTJKTKAUSA-N", "inchi": "InChI=1S/C16H18N2.C4H4O4/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18;5-3(6)1-2-4(7)8/h2-9,14H,10-11,17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-", "smiles": "CN1Cc2c(N)cccc2C(c2ccccc2)C1.O=C(O)/C=C\\C(=O)O" }, { "compound_id": 2128600, "pref_name": "UPROSERTIB", "inchikey": "AXTAPYRUEKNRBA-JTQLQIEISA-N", "inchi": "InChI=1S/C18H16Cl2F2N4O2/c1-26-16(12(19)8-24-26)11-6-15(28-17(11)20)18(27)25-10(7-23)4-9-2-3-13(21)14(22)5-9/h2-3,5-6,8,10H,4,7,23H2,1H3,(H,25,27)/t10-/m0/s1", "smiles": "Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl" }, { "compound_id": 2320276, "pref_name": "ELLAGIC ACID", "inchikey": "AFSDNFLWKVMVRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H", "smiles": "O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23" }, { "compound_id": 2321217, "pref_name": "SIREMADLIN", "inchikey": "AGBSXNCBIWWLHD-FQEVSTJZSA-N", "inchi": "InChI=1S/C26H24Cl2N6O4/c1-13(2)33-21-19(30-22(33)17-11-29-26(38-5)31-23(17)37-4)25(36)34(18-10-16(28)12-32(3)24(18)35)20(21)14-6-8-15(27)9-7-14/h6-13,20H,1-5H3/t20-/m0/s1", "smiles": "COc1ncc(-c2nc3c(n2C(C)C)[C@H](c2ccc(Cl)cc2)N(c2cc(Cl)cn(C)c2=O)C3=O)c(OC)n1" }, { "compound_id": 2319510, "pref_name": "RAZUPENEM", "inchikey": "XFGOMLIRJYURLQ-GOKYHWASSA-N", "inchi": "InChI=1S/C18H21N3O4S2/c1-7-4-10(5-19-7)11-6-26-18(20-11)27-15-8(2)13-12(9(3)22)16(23)21(13)14(15)17(24)25/h4,6-9,12-13,19,22H,5H2,1-3H3,(H,24,25)/t7-,8+,9+,12+,13+/m0/s1", "smiles": "C[C@H]1C=C(c2csc(SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)n2)CN1" }, { "compound_id": 2322170, "pref_name": "INGENOL", "inchikey": "VEBVPUXQAPLADL-POYOOMFHSA-N", "inchi": "InChI=1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3/t10-,12+,13-,14+,15+,16-,19+,20-/m1/s1", "smiles": "CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C" }, { "compound_id": 2127104, "pref_name": "KP-1461", "inchikey": "SZWIAFVYPPMZML-YNEHKIRRSA-N", "inchi": "InChI=1S/C16H28N4O6/c1-2-3-4-5-6-7-25-16(24)19-14-17-10-20(15(23)18-14)13-8-11(22)12(9-21)26-13/h11-13,21-22H,2-10H2,1H3,(H2,17,18,19,23,24)/t11-,12+,13+/m0/s1", "smiles": "CCCCCCCOC(=O)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](CO)O2)CN1" }, { "compound_id": 2324664, "pref_name": "OXYPHENISATINE", "inchikey": "SJDACOMXKWHBOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15NO3/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)17-3-1-2-4-18(17)21-19(20)24/h1-12,22-23H,(H,21,24)", "smiles": "O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1" }, { "compound_id": 2138083, "pref_name": "HYDROXYCARISOPRODOL", "inchikey": "NDWLQBKONOLZFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24N2O5/c1-8(2)14-11(17)19-7-12(4,5-9(3)15)6-18-10(13)16/h8-9,15H,5-7H2,1-4H3,(H2,13,16)(H,14,17)", "smiles": "CC(O)CC(C)(COC(N)=O)COC(=O)NC(C)C" }, { "compound_id": 2123596, "pref_name": "DARUNAVIR", "inchikey": "CJBJHOAVZSMMDJ-HEXNFIEUSA-N", "inchi": "InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1", "smiles": "CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1" }, { "compound_id": 2124864, "pref_name": "OXYMETAZOLINE HYDROCHLORIDE", "inchikey": "BEEDODBODQVSIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N2O.ClH/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14;/h8,19H,6-7,9H2,1-5H3,(H,17,18);1H", "smiles": "Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1.Cl" }, { "compound_id": 2127655, "pref_name": "OTILONIUM BROMIDE", "inchikey": "VWZPIJGXYWHBOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H42N2O4.BrH/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3;/h12-13,15-20H,5-11,14,21-23H2,1-4H3;1H", "smiles": "CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1.[Br-]" }, { "compound_id": 2127450, "pref_name": "MSX-122", "inchikey": "PXZXYRKDDXKDTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N6/c1-7-17-15(18-8-1)21-11-13-3-5-14(6-4-13)12-22-16-19-9-2-10-20-16/h1-10H,11-12H2,(H,17,18,21)(H,19,20,22)", "smiles": "c1cnc(NCc2ccc(CNc3ncccn3)cc2)nc1" }, { "compound_id": 2124709, "pref_name": "MOXIFLOXACIN HYDROCHLORIDE", "inchikey": "IDIIJJHBXUESQI-DFIJPDEKSA-N", "inchi": "InChI=1S/C21H24FN3O4.ClH/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24;/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28);1H/t11-,16+;/m0./s1", "smiles": "COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl" }, { "compound_id": 2127548, "pref_name": "NIMORAZOLE", "inchikey": "MDJFHRLTPRPZLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N4O3/c14-13(15)9-7-10-8-12(9)2-1-11-3-5-16-6-4-11/h7-8H,1-6H2", "smiles": "O=[N+]([O-])c1cncn1CCN1CCOCC1" }, { "compound_id": 2321882, "pref_name": "SEPANTRONIUM BROMIDE", "inchikey": "QBIYUDDJPRGKNJ-UHFFFAOYSA-M", "inchi": "InChI=1S/C20H19N4O3.BrH/c1-13-23(9-10-27-2)17-18(24(13)12-14-11-21-7-8-22-14)20(26)16-6-4-3-5-15(16)19(17)25;/h3-8,11H,9-10,12H2,1-2H3;1H/q+1;/p-1", "smiles": "COCC[n+]1c2c(n(Cc3cnccn3)c1C)C(=O)c1ccccc1C2=O.[Br-]" }, { "compound_id": 2127853, "pref_name": "PIRITREXIM", "inchikey": "VJXSSYDSOJBUAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)", "smiles": "COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1" }, { "compound_id": 2322087, "pref_name": "DENAGLIPTIN TOSYLATE", "inchikey": "MSCWUTTUQLYJFT-QMBKNIKNSA-N", "inchi": "InChI=1S/C20H18F3N3O.C7H8O3S/c21-14-5-1-12(2-6-14)18(13-3-7-15(22)8-4-13)19(25)20(27)26-11-16(23)9-17(26)10-24;1-6-2-4-7(5-3-6)11(8,9)10/h1-8,16-19H,9,11,25H2;2-5H,1H3,(H,8,9,10)/t16-,17-,19-;/m0./s1", "smiles": "Cc1ccc(S(=O)(=O)O)cc1.N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)C(c1ccc(F)cc1)c1ccc(F)cc1" }, { "compound_id": 2125531, "pref_name": "TRIMEPRAZINE TARTRATE", "inchikey": "AJZJIYUOOJLBAU-UHFFFAOYSA-N", "inchi": "InChI=1S/2C18H22N2S.C4H6O6/c2*1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20;5-1(3(7)8)2(6)4(9)10/h2*4-11,14H,12-13H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)", "smiles": "CC(CN(C)C)CN1c2ccccc2Sc2ccccc21.CC(CN(C)C)CN1c2ccccc2Sc2ccccc21.O=C(O)C(O)C(O)C(=O)O" }, { "compound_id": 2123375, "pref_name": "CELECOXIB", "inchikey": "RZEKVGVHFLEQIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)", "smiles": "Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1" }, { "compound_id": 2125299, "pref_name": "STAVUDINE", "inchikey": "XNKLLVCARDGLGL-JGVFFNPUSA-N", "inchi": "InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1", "smiles": "Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O" }, { "compound_id": 2319476, "pref_name": "RIMACALIB", "inchikey": "MYTIJGWONQOOLC-HNNXBMFYSA-N", "inchi": "InChI=1S/C22H23FN4O2/c1-15(17-7-8-18(19(23)13-17)16-5-3-2-4-6-16)20-14-21(29-26-20)25-22(24)27-9-11-28-12-10-27/h2-8,13-15H,9-12H2,1H3,(H2,24,25)/t15-/m0/s1", "smiles": "C[C@@H](c1ccc(-c2ccccc2)c(F)c1)c1cc(NC(=N)N2CCOCC2)on1" }, { "compound_id": 2320654, "pref_name": "SLV-334", "inchikey": "LOFDNSDPZTVIIO-VPUSJEBWSA-N", "inchi": "InChI=1S/C33H36N2O6/c36-29(37)21-35-28-13-4-2-9-24(28)16-17-27(30(35)38)34-32(41)33(18-5-6-19-33)20-25(31(39)40)15-14-23-11-7-10-22-8-1-3-12-26(22)23/h1-4,7-13,25,27H,5-6,14-21H2,(H,34,41)(H,36,37)(H,39,40)/t25-,27+/m1/s1", "smiles": "O=C(O)CN1C(=O)[C@@H](NC(=O)C2(C[C@@H](CCc3cccc4ccccc34)C(=O)O)CCCC2)CCc2ccccc21" }, { "compound_id": 2322461, "pref_name": "AMINOHIPPURIC ACID", "inchikey": "HSMNQINEKMPTIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)", "smiles": "Nc1ccc(C(=O)NCC(=O)O)cc1" }, { "compound_id": 2318902, "pref_name": "ICILLIN", "inchikey": "RCEFMOGVOYEGJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N3O4/c20-15-7-2-1-6-14(15)18-9-8-13(17-16(18)21)11-4-3-5-12(10-11)19(22)23/h1-8,10,20H,9H2,(H,17,21)", "smiles": "O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccccc1O" }, { "compound_id": 2128535, "pref_name": "TRICHLOROACETIC ACID", "inchikey": "YNJBWRMUSHSURL-UHFFFAOYSA-N", "inchi": "InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)", "smiles": "O=C(O)C(Cl)(Cl)Cl" }, { "compound_id": 2324820, "pref_name": "BMS-986166", "inchikey": "QCMHGCDOZLWPOT-FMNCTDSISA-N", "inchi": "InChI=1S/C25H33NO2/c1-28-24-5-3-2-4-19(24)8-6-18-7-9-21-15-22(11-10-20(21)14-18)23-12-13-25(26,16-23)17-27/h2-5,10-11,15,18,23,27H,6-9,12-14,16-17,26H2,1H3/t18-,23+,25-/m1/s1", "smiles": "COc1ccccc1CC[C@@H]1CCc2cc([C@H]3CC[C@](N)(CO)C3)ccc2C1" }, { "compound_id": 2123194, "pref_name": "BETHANIDINE SULFATE", "inchikey": "YTIJUXVIZLYQTB-UHFFFAOYSA-N", "inchi": "InChI=1S/2C10H15N3.H2O4S/c2*1-11-10(12-2)13-8-9-6-4-3-5-7-9;1-5(2,3)4/h2*3-7H,8H2,1-2H3,(H2,11,12,13);(H2,1,2,3,4)", "smiles": "C/N=C(\\NC)NCc1ccccc1.C/N=C(\\NC)NCc1ccccc1.O=S(=O)(O)O" }, { "compound_id": 2321791, "pref_name": "TALVIRALINE", "inchikey": "GWKIPRVERALPRD-ZDUSSCGKSA-N", "inchi": "InChI=1S/C15H20N2O3S2/c1-9(2)20-15(18)17-12-7-10(19-3)5-6-11(12)16-14(21)13(17)8-22-4/h5-7,9,13H,8H2,1-4H3,(H,16,21)/t13-/m0/s1", "smiles": "COc1ccc2c(c1)N(C(=O)OC(C)C)[C@@H](CSC)C(=S)N2" }, { "compound_id": 2318603, "pref_name": "ALIZAPRIDE", "inchikey": "KSEYRUGYKHXGFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21N5O2/c1-3-6-21-7-4-5-11(21)10-17-16(22)12-8-13-14(19-20-18-13)9-15(12)23-2/h3,8-9,11H,1,4-7,10H2,2H3,(H,17,22)(H,18,19,20)", "smiles": "C=CCN1CCCC1CNC(=O)c1cc2nn[nH]c2cc1OC" }, { "compound_id": 2126573, "pref_name": "EMERAMIDE", "inchikey": "JUTBAVRYDAKVGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2O2S2/c15-11(13-4-6-17)9-2-1-3-10(8-9)12(16)14-5-7-18/h1-3,8,17-18H,4-7H2,(H,13,15)(H,14,16)", "smiles": "O=C(NCCS)c1cccc(C(=O)NCCS)c1" }, { "compound_id": 2123094, "pref_name": "ATOVAQUONE", "inchikey": "KUCQYCKVKVOKAY-CTYIDZIISA-N", "inchi": "InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,26H,5-8H2/t13-,15-", "smiles": "O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21" }, { "compound_id": 2137763, "pref_name": "5 BETA,3 ALPHA TETRAHYDRONORETHINDRONE", "inchikey": "DPDZKJQFRFZZCW-VIVHBNLFSA-N", "inchi": "InChI=1S/C20H30O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,13-18,21-22H,4-12H2,2H3/t13-,14-,15+,16-,17-,18+,19+,20+/m1/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@@H]4[C@H]3CC[C@@]21C" }, { "compound_id": 2127918, "pref_name": "PROCATEROL", "inchikey": "FKNXQNWAXFXVNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)", "smiles": "CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12" }, { "compound_id": 2125127, "pref_name": "RANITIDINE HYDROCHLORIDE", "inchikey": "GGWBHVILAJZWKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22N4O3S.ClH/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3;/h4-5,9,14-15H,6-8,10H2,1-3H3;1H", "smiles": "CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1.Cl" }, { "compound_id": 2319565, "pref_name": "E133", "inchikey": "YVNQAIFQFWTPLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C47H49N3O7S2/c1-6-49(31-35-11-9-13-43(29-35)58(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56/h9-30H,6-8,31-32H2,1-5H3,(H2,51,52,53,54,55,56)", "smiles": "CCOc1ccc(Nc2ccc(/C(=C3/C=C/C(=[N+](/CC)Cc4cccc(S(=O)(=O)[O-])c4)C=C3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)O)c4)cc3C)cc2)cc1" }, { "compound_id": 2137886, "pref_name": "V", "inchikey": "NZCDWYJROUPYPT-NYTLBARGSA-N", "inchi": "InChI=1S/C22H30O3S/c1-20-7-3-14(23)11-13(20)12-17(26)19-15(20)4-8-21(2)16(19)5-9-22(21)10-6-18(24)25-22/h11,15-17,19,26H,3-10,12H2,1-2H3/t15-,16-,17+,19+,20-,21-,22+/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@]21CCC(=O)O1)[C@H](S)CC1=CC(=O)CC[C@@]13C" }, { "compound_id": 2125448, "pref_name": "THIOGUANINE", "inchikey": "WYWHKKSPHMUBEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)", "smiles": "Nc1nc2[nH]cnc2c(=S)[nH]1" }, { "compound_id": 2124147, "pref_name": "HALOBETASOL PROPIONATE", "inchikey": "BDSYKGHYMJNPAB-LICBFIPMSA-N", "inchi": "InChI=1S/C25H31ClF2O5/c1-5-21(32)33-25(20(31)12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15-,16-,18-,19-,22-,23-,24-,25-/m0/s1", "smiles": "CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C" }, { "compound_id": 2123728, "pref_name": "DISOPYRAMIDE PHOSPHATE", "inchikey": "CGDDQFMPGMYYQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H29N3O.H3O4P/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19;1-5(2,3)4/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25);(H3,1,2,3,4)", "smiles": "CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C.O=P(O)(O)O" }, { "compound_id": 2125446, "pref_name": "THIETHYLPERAZINE MALATE", "inchikey": "GTHHLZDYRHLACN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H29N3S2.2C4H6O5/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24;2*5-2(4(8)9)1-3(6)7/h4-5,7-10,17H,3,6,11-16H2,1-2H3;2*2,5H,1H2,(H,6,7)(H,8,9)", "smiles": "CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2.O=C(O)CC(O)C(=O)O.O=C(O)CC(O)C(=O)O" }, { "compound_id": 2137628, "pref_name": "TRANS-RESVERATROL-3-O-GLUCURONIDE", "inchikey": "QWSAYEBSTMCFKY-OTPOQTMVSA-N", "inchi": "InChI=1S/C20H20O9/c21-12-5-3-10(4-6-12)1-2-11-7-13(22)9-14(8-11)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1+/t15-,16-,17+,18-,20+/m0/s1", "smiles": "O=C(O)[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O" }, { "compound_id": 2138198, "pref_name": "13-O-DESMETHYL TACROLIMUS (M-I)", "inchikey": "OKRZOXIQNKYTBL-ASVYHVEESA-N", "inchi": "InChI=1S/C43H67NO12/c1-9-12-30-18-24(2)17-25(3)19-36(54-8)38(48)37-21-27(5)43(52,56-37)40(49)41(50)44-16-11-10-13-31(44)42(51)55-39(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(22-29)53-7/h9,18,20,25,27-33,35-39,45-46,48,52H,1,10-17,19,21-23H2,2-8H3/b24-18+,26-20+/t25-,27?,28+,29-,30+,31-,32+,33-,35+,36-,37?,38-,39+,43?/m0/s1", "smiles": "C=CC[C@@H]1/C=C(\\C)C[C@H](C)C[C@H](OC)[C@H](O)C2CC(C)C(O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)C2)[C@H](C)[C@@H](O)CC1=O" }, { "compound_id": 2129504, "pref_name": "SILDENAFIL", "inchikey": "BNRNXUUZRGQAQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)", "smiles": "CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12" }, { "compound_id": 2124743, "pref_name": "NATEGLINIDE", "inchikey": "OELFLUMRDSZNSF-BRWVUGGUSA-N", "inchi": "InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1", "smiles": "CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1" }, { "compound_id": 2126895, "pref_name": "GUANFACINE", "inchikey": "INJOMKTZOLKMBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9Cl2N3O/c10-6-2-1-3-7(11)5(6)4-8(15)14-9(12)13/h1-3H,4H2,(H4,12,13,14,15)", "smiles": "N=C(N)NC(=O)Cc1c(Cl)cccc1Cl" }, { "compound_id": 2128028, "pref_name": "RENZAPRIDE", "inchikey": "GZSKEXSLDPEFPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22ClN3O2/c1-22-15-8-13(18)12(17)7-11(15)16(21)19-14-4-6-20-5-2-3-10(14)9-20/h7-8,10,14H,2-6,9,18H2,1H3,(H,19,21)", "smiles": "COc1cc(N)c(Cl)cc1C(=O)NC1CCN2CCCC1C2" }, { "compound_id": 2321364, "pref_name": "TRIACETIN", "inchikey": "URAYPUMNDPQOKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3", "smiles": "CC(=O)OCC(COC(C)=O)OC(C)=O" }, { "compound_id": 2321234, "pref_name": "ITRIGLUMIDE", "inchikey": "MFOOVZCXWVAWOV-RUZDIDTESA-N", "inchi": "InChI=1S/C33H38N2O4/c1-22-18-23(2)31(28(19-22)32(39)35-16-14-33(15-17-35)12-5-6-13-33)34-29(36)20-25(21-30(37)38)27-11-7-9-24-8-3-4-10-26(24)27/h3-4,7-11,18-19,25H,5-6,12-17,20-21H2,1-2H3,(H,34,36)(H,37,38)/t25-/m1/s1", "smiles": "Cc1cc(C)c(NC(=O)C[C@H](CC(=O)O)c2cccc3ccccc23)c(C(=O)N2CCC3(CCCC3)CC2)c1" }, { "compound_id": 2321094, "pref_name": "ELUBRIXIN", "inchikey": "YQYFEGTYCUQBEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17Cl2FN4O4S/c18-10-4-5-13(23-17(26)22-12-3-1-2-11(20)14(12)19)15(25)16(10)29(27,28)24-8-6-21-7-9-24/h1-5,21,25H,6-9H2,(H2,22,23,26)", "smiles": "O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCNCC2)c1O)Nc1cccc(F)c1Cl" }, { "compound_id": 2122923, "pref_name": "ALLOPURINOL", "inchikey": "OFCNXPDARWKPPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)", "smiles": "O=c1ncnc2[nH][nH]cc1-2" }, { "compound_id": 2126216, "pref_name": "CETHROMYCIN", "inchikey": "PENDGIOBPJLVBT-AMXFZXBBSA-N", "inchi": "InChI=1S/C42H59N3O10/c1-11-32-42(8)36(44-40(50)55-42)25(4)33(46)23(2)21-41(7,51-18-14-15-28-20-29-16-12-13-17-30(29)43-22-28)37(26(5)34(47)27(6)38(49)53-32)54-39-35(48)31(45(9)10)19-24(3)52-39/h12-17,20,22-27,31-32,35-37,39,48H,11,18-19,21H2,1-10H3,(H,44,50)/t23-,24-,25+,26+,27-,31+,32-,35-,36-,37-,39+,41-,42-/m1/s1", "smiles": "CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC=Cc2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]12C" }, { "compound_id": 2123732, "pref_name": "DOCETAXEL", "inchikey": "XCDIRYDKECHIPE-QHEQPUDQSA-N", "inchi": "InChI=1S/C43H53NO14.3H2O/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45;;;/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52);3*1H2/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+;;;/m0.../s1", "smiles": "CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C.O.O.O" }, { "compound_id": 2137975, "pref_name": "5-FLUOROURIDINE TRIPHOSPHATE", "inchikey": "AREUQFTVCMGENT-UAKXSSHOSA-N", "inchi": "InChI=1S/C9H14FN2O15P3/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(25-8)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h1,4-6,8,13-14H,2H2,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/t4-,5-,6-,8-/m1/s1", "smiles": "O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1F" }, { "compound_id": 2324356, "pref_name": "KETOPROFEN LYSINE", "inchikey": "VHIORVCHBUEWEP-ZSCHJXSPSA-N", "inchi": "InChI=1S/C16H14O3.C6H14N2O2/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12;7-4-2-1-3-5(8)6(9)10/h2-11H,1H3,(H,18,19);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1", "smiles": "CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1.NCCCC[C@H](N)C(=O)O" }, { "compound_id": 2323868, "pref_name": "RABACFOSADINE", "inchikey": "ANSPEDQTHURSFQ-KBPBESRZSA-N", "inchi": "InChI=1S/C21H35N8O6P/c1-5-34-19(30)13(3)27-36(32,28-14(4)20(31)35-6-2)12-33-10-9-29-11-23-16-17(24-15-7-8-15)25-21(22)26-18(16)29/h11,13-15H,5-10,12H2,1-4H3,(H2,27,28,32)(H3,22,24,25,26)/t13-,14-/m0/s1", "smiles": "CCOC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(NC3CC3)nc(N)nc21)N[C@@H](C)C(=O)OCC" }, { "compound_id": 2125685, "pref_name": "ACLARUBICIN", "inchikey": "USZYSDMBJDPRIF-SVEJIMAYSA-N", "inchi": "InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1", "smiles": "CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC" }, { "compound_id": 2124576, "pref_name": "MELPHALAN", "inchikey": "SGDBTWWWUNNDEQ-LBPRGKRZSA-N", "inchi": "InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m0/s1", "smiles": "N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O" }, { "compound_id": 2323872, "pref_name": "4-DEMETHYL-4-CHOLESTERYLOXYCARBONYLPENCLOMEDINE", "inchikey": "ZJUUIXYKTPSIOH-LEZJFEBPSA-N", "inchi": "InChI=1S/C35H48Cl5NO4/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(14-16-33(21,4)26(23)15-17-34(24,25)5)44-32(42)45-29-27(36)30(35(38,39)40)41-31(43-6)28(29)37/h10,19-20,22-26H,7-9,11-18H2,1-6H3/t20-,22+,23+,24-,25+,26+,33+,34-/m1/s1", "smiles": "COc1nc(C(Cl)(Cl)Cl)c(Cl)c(OC(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@@]3(C)[C@H]4CC[C@@H]3[C@H](C)CCCC(C)C)C2)c1Cl" }, { "compound_id": 2320449, "pref_name": "BERUBICIN", "inchikey": "FIGNGSHKNAHTSH-JJMFXPFOSA-N", "inchi": "InChI=1S/C34H35NO11/c1-16-33(44-15-17-7-4-3-5-8-17)20(35)11-24(45-16)46-22-13-34(42,23(37)14-36)12-19-26(22)32(41)28-27(30(19)39)29(38)18-9-6-10-21(43-2)25(18)31(28)40/h3-10,16,20,22,24,33,36,39,41-42H,11-15,35H2,1-2H3/t16-,20-,22-,24-,33+,34-/m0/s1", "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](OCc2ccccc2)[C@H](C)O1" }, { "compound_id": 2323960, "pref_name": "NEVIRAPINE", "inchikey": "NQDJXKOVJZTUJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)", "smiles": "Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1" }, { "compound_id": 2126343, "pref_name": "CRENOLANIB BESYLATE", "inchikey": "ARQUTWAXTHJROR-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29N5O2.C6H6O3S/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30;7-10(8,9)6-4-2-1-3-5-6/h2-8,13,17,19H,9-12,14-16,27H2,1H3;1-5H,(H,7,8,9)", "smiles": "CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1.O=S(=O)(O)c1ccccc1" }, { "compound_id": 2128653, "pref_name": "VERINURAD", "inchikey": "YYBOLPLTQDKXPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N2O2S/c1-20(2,19(23)24)25-18-9-10-22-12-17(18)16-8-7-13(11-21)14-5-3-4-6-15(14)16/h3-10,12H,1-2H3,(H,23,24)", "smiles": "CC(C)(Sc1ccncc1-c1ccc(C#N)c2ccccc12)C(=O)O" }, { "compound_id": 2321168, "pref_name": "AMMONIUM TRICHLOROTELLURATE", "inchikey": "NTCZXUFXVRQSMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5Cl3O2Te/c3-8(4,5)6-1-2-7-8/h8H,1-2H2", "smiles": "Cl[TeH]1(Cl)(Cl)OCCO1" }, { "compound_id": 2126018, "pref_name": "BMS-214662", "inchikey": "OLCWFLWEHWLBTO-HSZRJFAPSA-N", "inchi": "InChI=1S/C25H23N5O2S2/c26-13-20-8-9-24-21(11-20)15-30(34(31,32)25-7-4-10-33-25)23(12-19-5-2-1-3-6-19)17-29(24)16-22-14-27-18-28-22/h1-11,14,18,23H,12,15-17H2,(H,27,28)/t23-/m1/s1", "smiles": "N#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)[C@H](Cc1ccccc1)CN2Cc1c[nH]cn1" }, { "compound_id": 2123025, "pref_name": "ANILERIDINE HYDROCHLORIDE", "inchikey": "UDUQHZSAAWGSPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N2O2.ClH/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18;/h3-11H,2,12-17,23H2,1H3;1H", "smiles": "CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1.Cl" }, { "compound_id": 2138150, "pref_name": "(2S,3S,4S,5R,6R)-6-((R)-1-(4-(4-FLUORO-2-METHYL-1H-INDOL-5-YLOXY)-5-METHYLPYRROLO[1,2-F][1,2,4]TRIAZIN-6-YLOXY)PROPAN-2-YLOXY)-3,4,5-TRIHYDROXYTETRAHYDRO-2H-PYRAN-2-CARBOXYLIC ACID", "inchikey": "TYHCOOSLCVMBBW-IYYXUBSOSA-N", "inchi": "InChI=1S/C25H27FN4O9/c1-10-6-13-14(29-10)4-5-15(17(13)26)38-23-18-12(3)16(7-30(18)28-9-27-23)36-8-11(2)37-25-21(33)19(31)20(32)22(39-25)24(34)35/h4-7,9,11,19-22,25,29,31-33H,8H2,1-3H3,(H,34,35)/t11-,19+,20+,21-,22+,25-/m1/s1", "smiles": "Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)c(C)c34)ccc2[nH]1" }, { "compound_id": 2319219, "pref_name": "CARBENICILLIN", "inchikey": "FPPNZSSZRUTDAP-UWFZAAFLSA-N", "inchi": "InChI=1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t9?,10-,11+,14-/m1/s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O" }, { "compound_id": 2131968, "pref_name": "THIOCTIC ACID", "inchikey": "AGBQKNBQESQNJD-SSDOTTSWSA-N", "inchi": "InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1", "smiles": "O=C(O)CCCC[C@@H]1CCSS1" }, { "compound_id": 2124657, "pref_name": "METOLAZONE", "inchikey": "AQCHWTWZEMGIFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16ClN3O3S/c1-9-5-3-4-6-14(9)20-10(2)19-13-8-12(17)15(24(18,22)23)7-11(13)16(20)21/h3-8,10,19H,1-2H3,(H2,18,22,23)", "smiles": "Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C" }, { "compound_id": 2137835, "pref_name": "COTININE METHONIUM ION", "inchikey": "VHRXFWHPQMABEK-JTQLQIEISA-N", "inchi": "InChI=1S/C11H15N2O/c1-12-7-3-4-9(8-12)10-5-6-11(14)13(10)2/h3-4,7-8,10H,5-6H2,1-2H3/q+1/t10-/m0/s1", "smiles": "CN1C(=O)CC[C@H]1c1ccc[n+](C)c1" }, { "compound_id": 2128439, "pref_name": "TETRACYCLINE", "inchikey": "OFVLGDICTFRJMM-WESIUVDSSA-N", "inchi": "InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1", "smiles": "CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12" }, { "compound_id": 2322450, "pref_name": "MILVEXIAN", "inchikey": "FSWFYCYPTDLKON-CMJOXMDJSA-N", "inchi": "InChI=1S/C28H23Cl2F2N9O2/c1-15-3-2-4-23(20-9-16(7-8-33-20)26-21(36-27(15)43)12-35-41(26)28(31)32)39-14-34-19(11-25(39)42)18-10-17(29)5-6-22(18)40-13-24(30)37-38-40/h5-15,23,28H,2-4H2,1H3,(H,36,43)/t15-,23+/m1/s1", "smiles": "C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O" }, { "compound_id": 2137689, "pref_name": "{(S)-3-HYDROXY-1-[N'-[(2S,3S)-2-HYDROXY-3-((S)-4-HYDROXY-2-METHOXYCARBONYLAMINO-3,3-DIMETHYL-BUTYRYLAMINO)-4-PHENYL-BUTYL]-N'-(4-PYRIDIN-2-YL-BENZYL)-HYDRAZINOCARBONYL]-2,2-DIMETHYL-PROPYL}-CARBAMIC ACID METHYL ESTER", "inchikey": "PDYAZFTYXMMWGY-GASGPIRDSA-N", "inchi": "InChI=1S/C38H52N6O9/c1-37(2,23-45)31(41-35(50)52-5)33(48)40-29(20-25-12-8-7-9-13-25)30(47)22-44(43-34(49)32(38(3,4)24-46)42-36(51)53-6)21-26-15-17-27(18-16-26)28-14-10-11-19-39-28/h7-19,29-32,45-47H,20-24H2,1-6H3,(H,40,48)(H,41,50)(H,42,51)(H,43,49)/t29-,30-,31+,32+/m0/s1", "smiles": "COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)CO)C(C)(C)CO" }, { "compound_id": 2321826, "pref_name": "ALISKIREN FUMARATE", "inchikey": "KLRSDBSKUSSCGU-KRQUFFFQSA-N", "inchi": "InChI=1S/2C30H53N3O6.C4H4O4/c2*1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36;5-3(6)1-2-4(7)8/h2*10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35);1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*22-,23-,24-,25-;/m00./s1", "smiles": "COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.O=C(O)/C=C/C(=O)O" }, { "compound_id": 2318563, "pref_name": "ETHAMIVAN", "inchikey": "BQJODPIMMWWMFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO3/c1-4-13(5-2)12(15)9-6-7-10(14)11(8-9)16-3/h6-8,14H,4-5H2,1-3H3", "smiles": "CCN(CC)C(=O)c1ccc(O)c(OC)c1" }, { "compound_id": 2125671, "pref_name": "ABT-751", "inchikey": "URCVCIZFVQDVPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N3O4S/c1-25-15-8-10-16(11-9-15)26(23,24)21-17-3-2-12-19-18(17)20-13-4-6-14(22)7-5-13/h2-12,21-22H,1H3,(H,19,20)", "smiles": "COc1ccc(S(=O)(=O)Nc2cccnc2Nc2ccc(O)cc2)cc1" }, { "compound_id": 2138309, "pref_name": "BISACODYL DIPHENOL", "inchikey": "LJROKJGQSPMTKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15NO2/c20-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(21)11-7-14/h1-12,18,20-21H", "smiles": "Oc1ccc(C(c2ccc(O)cc2)c2ccccn2)cc1" }, { "compound_id": 2319175, "pref_name": "SPEBRUTINIB", "inchikey": "KXBDTLQSDKGAEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22FN5O3/c1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2/h3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28)", "smiles": "C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1" }, { "compound_id": 2123390, "pref_name": "CETIRIZINE HYDROCHLORIDE", "inchikey": "CUSPGNDCPOVPBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25ClN2O3.ClH/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26;/h1-9,21H,10-16H2,(H,25,26);1H", "smiles": "Cl.O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1" }, { "compound_id": 2319645, "pref_name": "TOMIVOSERTIB", "inchikey": "HKTBYUWLRDZAJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N6O2/c1-10-7-11(21-13-8-12(18)19-9-20-13)16(25)23-14(10)15(24)22-17(23)5-3-2-4-6-17/h7-9H,2-6H2,1H3,(H,22,24)(H3,18,19,20,21)", "smiles": "Cc1cc(Nc2cc(N)ncn2)c(=O)n2c1C(=O)NC21CCCCC1" }, { "compound_id": 2324962, "pref_name": "ZALUNFIBAN", "inchikey": "LTVKZVGAALCRFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N8O2S/c17-7-13(25)20-11-5-10(8-19-9-11)15-22-24-14(26)6-12(21-16(24)27-15)23-3-1-18-2-4-23/h5-6,8-9,18H,1-4,7,17H2,(H,20,25)", "smiles": "NCC(=O)Nc1cncc(-c2nn3c(=O)cc(N4CCNCC4)nc3s2)c1" }, { "compound_id": 2126566, "pref_name": "ELTOPRAZINE", "inchikey": "WVLHGCRWEHCIOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2O2/c1-2-10(14-6-4-13-5-7-14)12-11(3-1)15-8-9-16-12/h1-3,13H,4-9H2", "smiles": "c1cc2c(c(N3CCNCC3)c1)OCCO2" }, { "compound_id": 2123363, "pref_name": "CEFPROZIL", "inchikey": "ALYUMNAHLSSTOU-PFBPGKLMSA-N", "inchi": "InChI=1S/C18H19N3O5S.H2O/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9;/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26);1H2/t12-,13-,17-;/m1./s1", "smiles": "CC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1.O" }, { "compound_id": 2324313, "pref_name": "TRAZPIROBEN", "inchikey": "BDXJYAAYLZTLEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H39N3O4/c35-28(25-10-3-1-4-11-25)15-8-18-32-19-16-31(17-20-32)30(38)33(23-34(31)27-13-5-2-6-14-27)22-24-9-7-12-26(21-24)29(36)37/h1,3-4,7,9-12,21,27H,2,5-6,8,13-20,22-23H2,(H,36,37)", "smiles": "O=C(O)c1cccc(CN2CN(C3CCCCC3)C3(CCN(CCCC(=O)c4ccccc4)CC3)C2=O)c1" }, { "compound_id": 2126412, "pref_name": "DEFEROXAMINE", "inchikey": "UBQYURCVBFRUQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H48N6O8/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34)", "smiles": "CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN" }, { "compound_id": 2319316, "pref_name": "(R)-IBUPROPHEN", "inchikey": "HEFNNWSXXWATRW-SNVBAGLBSA-N", "inchi": "InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m1/s1", "smiles": "CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1" }, { "compound_id": 2126892, "pref_name": "GTX-758", "inchikey": "FBCQEUMZZNVQKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13F2NO3/c20-13-2-4-14(5-3-13)22(15-6-8-16(23)9-7-15)19(25)12-1-10-18(24)17(21)11-12/h1-11,23-24H", "smiles": "O=C(c1ccc(O)c(F)c1)N(c1ccc(O)cc1)c1ccc(F)cc1" }, { "compound_id": 2125476, "pref_name": "TOBRAMYCIN", "inchikey": "NLVFBUXFDBBNBW-PBSUHMDJSA-N", "inchi": "InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1", "smiles": "NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O" }, { "compound_id": 2323794, "pref_name": "BECLOMETHASONE", "inchikey": "NBMKJKDGKREAPL-DVTGEIKXSA-N", "inchi": "InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1", "smiles": "C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO" }, { "compound_id": 2321706, "pref_name": "PARTHENOLIDE", "inchikey": "KTEXNACQROZXEV-SLXBATTESA-N", "inchi": "InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13-,15+/m0/s1", "smiles": "C=C1C(=O)O[C@H]2[C@H]1CC/C(C)=C/CC[C@@]1(C)O[C@@H]21" }, { "compound_id": 2126162, "pref_name": "CB-5083", "inchikey": "RDALZZCKQFLGJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23N5O2/c1-15-12-18-17(22(25)30)8-5-9-21(18)29(15)24-27-20-10-11-31-14-19(20)23(28-24)26-13-16-6-3-2-4-7-16/h2-9,12H,10-11,13-14H2,1H3,(H2,25,30)(H,26,27,28)", "smiles": "Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2" }, { "compound_id": 2321795, "pref_name": "GUSACITINIB", "inchikey": "NLFLXLJXEIUQDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N8O2/c25-10-5-16-6-11-32(12-7-16)24-28-20-15-26-30-23(34)21(20)22(29-24)27-17-1-3-18(4-2-17)31-13-8-19(33)9-14-31/h1-4,15-16,19,33H,5-9,11-14H2,(H,30,34)(H,27,28,29)", "smiles": "N#CCC1CCN(c2nc(Nc3ccc(N4CCC(O)CC4)cc3)c3c(=O)[nH]ncc3n2)CC1" }, { "compound_id": 2128350, "pref_name": "TALOTREXIN", "inchikey": "NYQPLPNEESYGNO-IBGZPJMESA-N", "inchi": "InChI=1S/C27H27N9O6/c28-21-20-22(36-27(29)35-21)32-13-16(33-20)12-31-15-9-7-14(8-10-15)23(37)34-19(26(41)42)6-3-11-30-24(38)17-4-1-2-5-18(17)25(39)40/h1-2,4-5,7-10,13,19,31H,3,6,11-12H2,(H,30,38)(H,34,37)(H,39,40)(H,41,42)(H4,28,29,32,35,36)/t19-/m0/s1", "smiles": "Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)cnc2n1" }, { "compound_id": 2322400, "pref_name": "AEW-541", "inchikey": "USVCWSAJUAARAL-MEMLXQNLSA-N", "inchi": "InChI=1S/C26H27N5O/c27-25-24-23(19-8-4-9-22(12-19)32-16-18-6-2-1-3-7-18)15-31(26(24)29-17-28-25)21-13-20(14-21)30-10-5-11-30/h1-4,6-9,12,15,17,20-21H,5,10-11,13-14,16H2,(H2,27,28,29)/t20-,21-", "smiles": "Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](N2CCC2)C1" }, { "compound_id": 2128125, "pref_name": "SAMIDORPHAN", "inchikey": "RYIDHLJADOKWFM-MAODMQOUSA-N", "inchi": "InChI=1S/C21H26N2O4/c22-19(26)15-4-3-13-9-16-21(27)6-5-14(24)10-20(21,17(13)18(15)25)7-8-23(16)11-12-1-2-12/h3-4,12,16,25,27H,1-2,5-11H2,(H2,22,26)/t16-,20-,21-/m1/s1", "smiles": "NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCC(=O)C3" }, { "compound_id": 2318915, "pref_name": "FLUTEMETAMOL", "inchikey": "VVECGOCJFKTUAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11FN2OS/c1-16-11-4-2-8(6-10(11)15)14-17-12-5-3-9(18)7-13(12)19-14/h2-7,16,18H,1H3", "smiles": "CNc1ccc(-c2nc3ccc(O)cc3s2)cc1F" }, { "compound_id": 2319308, "pref_name": "METHOXYVERAPAMIL", "inchikey": "IERWCEALNGTKIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H36N2O3/c1-20(2)26(19-27,22-17-23(29-4)25(31-6)24(18-22)30-5)14-10-15-28(3)16-13-21-11-8-7-9-12-21/h7-9,11-12,17-18,20H,10,13-16H2,1-6H3", "smiles": "COc1cc(C(C#N)(CCCN(C)CCc2ccccc2)C(C)C)cc(OC)c1OC" }, { "compound_id": 2125521, "pref_name": "TRICLOFOS SODIUM", "inchikey": "WFKJEZKHPGDCRK-UHFFFAOYSA-M", "inchi": "InChI=1S/C2H4Cl3O4P.Na/c3-2(4,5)1-9-10(6,7)8;/h1H2,(H2,6,7,8);/q;+1/p-1", "smiles": "O=P([O-])(O)OCC(Cl)(Cl)Cl.[Na+]" }, { "compound_id": 2122921, "pref_name": "ALITRETINOIN", "inchikey": "SHGAZHPCJJPHSC-ZVCIMWCZSA-N", "inchi": "InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+", "smiles": "CC1=C(/C=C/C(C)=C\\C=C\\C(C)=C\\C(=O)O)C(C)(C)CCC1" }, { "compound_id": 2122868, "pref_name": "ACETYLDIGITOXIN", "inchikey": "HPMZBILYSWLILX-UMDUKNJSSA-N", "inchi": "InChI=1S/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29+,30-,31+,32+,33+,35+,36+,37+,38-,39-,40-,41+,42-,43+/m1/s1", "smiles": "CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6CC[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O" }, { "compound_id": 2127788, "pref_name": "PF-06260414", "inchikey": "ZKAVFOXYJCREBQ-SNVBAGLBSA-N", "inchi": "InChI=1S/C14H14N4O2S/c1-10-8-17-21(19,20)18(9-10)12-2-3-13-11(6-12)4-5-16-14(13)7-15/h2-6,10,17H,8-9H2,1H3/t10-/m1/s1", "smiles": "C[C@@H]1CNS(=O)(=O)N(c2ccc3c(C#N)nccc3c2)C1" }, { "compound_id": 2319644, "pref_name": "GANTACURIUM", "inchikey": "ZQLDXCSTJFLRPY-RWBXLJKRSA-N", "inchi": "InChI=1S/C53H69ClN2O14/c1-55(19-15-34-26-41(59-3)43(61-5)30-37(34)40(55)23-33-24-45(63-7)51(67-11)46(25-33)64-8)17-13-22-70-53(58)39(54)32-49(57)69-21-14-18-56(2)20-16-35-27-42(60-4)44(62-6)31-38(35)50(56)36-28-47(65-9)52(68-12)48(29-36)66-10/h24-32,40,50H,13-23H2,1-12H3/q+2/b39-32-/t40-,50+,55-,56+/m1/s1", "smiles": "COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)[N@@+](C)(CCCOC(=O)/C=C(\\Cl)C(=O)OCCC[N@+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2" }, { "compound_id": 2323627, "pref_name": "ECHINACOSIDE", "inchikey": "FSBUXLDOLNLABB-ZBMJVRRDSA-N", "inchi": "InChI=1S/C35H46O20/c1-14-24(42)26(44)29(47)35(51-14)55-32-30(48)34(49-9-8-16-3-6-18(38)20(40)11-16)53-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)31(32)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22-,24-,25+,26+,27-,28+,29+,30-,31-,32-,33+,34-,35-/m1/s1", "smiles": "C[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](O)[C@@H](O)[C@@H]1O" }, { "compound_id": 2127786, "pref_name": "PF-05180999", "inchikey": "CLGCHUKGBICQTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17F3N8/c1-11-27-15(17-18(29-6-3-7-29)24-10-26-30(11)17)13-9-25-28(2)16(13)14-5-4-12(8-23-14)19(20,21)22/h4-5,8-10H,3,6-7H2,1-2H3", "smiles": "Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cn2)c2c(N3CCC3)ncnn12" }, { "compound_id": 2124785, "pref_name": "NITROFURAZONE", "inchikey": "IAIWVQXQOWNYOU-FPYGCLRLSA-N", "inchi": "InChI=1S/C6H6N4O4/c7-6(11)9-8-3-4-1-2-5(14-4)10(12)13/h1-3H,(H3,7,9,11)/b8-3+", "smiles": "NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1" }, { "compound_id": 2318852, "pref_name": "DIFENOXIN HYDROCHLORIDE", "inchikey": "VMIZTXDGZPTKIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H28N2O2.ClH/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23;/h1-15H,16-21H2,(H,31,32);1H", "smiles": "Cl.N#CC(CCN1CCC(C(=O)O)(c2ccccc2)CC1)(c1ccccc1)c1ccccc1" }, { "compound_id": 2123862, "pref_name": "ERTAPENEM SODIUM", "inchikey": "ZXNAQFZBWUNWJM-HRXMHBOMSA-M", "inchi": "InChI=1S/C22H25N3O7S.Na/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30;/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32);/q;+1/p-1/t9-,10-,13+,14+,15-,16-;/m1./s1", "smiles": "C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)[O-])c4)C3)[C@H](C)[C@H]12.[Na+]" }, { "compound_id": 2322437, "pref_name": "AZD-6703", "inchikey": "ZMAZXHICVRYLQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27N5O2/c1-16-3-4-17(23(30)26-18-5-6-18)13-22(16)29-15-25-21-8-7-19(14-20(21)24(29)31)28-11-9-27(2)10-12-28/h3-4,7-8,13-15,18H,5-6,9-12H2,1-2H3,(H,26,30)", "smiles": "Cc1ccc(C(=O)NC2CC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O" }, { "compound_id": 2127898, "pref_name": "PRAVASTATIN", "inchikey": "TUZYXOIXSAXUGO-PZAWKZKUSA-N", "inchi": "InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1", "smiles": "CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21" }, { "compound_id": 2318863, "pref_name": "IOTHALAMATE SODIUM I 125", "inchikey": "WCIMWHNSWLLELS-ZMWPDAOESA-M", "inchi": "InChI=1S/C11H9I3N2O4.Na/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20;/h1-2H3,(H,15,18)(H,16,17)(H,19,20);/q;+1/p-1/i12-2,14-2;", "smiles": "CNC(=O)c1c(I)c(NC(C)=O)c([125I])c(C(=O)[O-])c1[125I].[Na+]" }, { "compound_id": 2131150, "pref_name": "VILDAGLIPTIN", "inchikey": "SYOKIDBDQMKNDQ-XWTIBIIYSA-N", "inchi": "InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12?,13?,14-,16?,17?/m0/s1", "smiles": "N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2" }, { "compound_id": 2319118, "pref_name": "OTESECONAZOLE", "inchikey": "IDUYJRXRDSPPRC-NRFANRHFSA-N", "inchi": "InChI=1S/C23H16F7N5O2/c24-16-4-7-18(19(25)9-16)21(36,11-35-13-32-33-34-35)23(29,30)20-8-3-15(10-31-20)14-1-5-17(6-2-14)37-12-22(26,27)28/h1-10,13,36H,11-12H2/t21-/m0/s1", "smiles": "O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1" }, { "compound_id": 2322206, "pref_name": "BUTOCONAZOLE", "inchikey": "SWLMUYACZKCSHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2", "smiles": "Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1" }, { "compound_id": 2125473, "pref_name": "TIPRANAVIR", "inchikey": "SUJUHGSWHZTSEU-FYBSXPHGSA-N", "inchi": "InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3/t25-,30-/m1/s1", "smiles": "CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1" }, { "compound_id": 2123463, "pref_name": "CIMETIDINE", "inchikey": "AQIXAKUUQRKLND-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)", "smiles": "CN/C(=N/CCSCc1nc[nH]c1C)NC#N" }, { "compound_id": 2324164, "pref_name": "CT-7001", "inchikey": "YCVGLKWJKIKVBI-MJGOQNOKSA-N", "inchi": "InChI=1S/C22H30N6O/c1-15(2)18-13-26-28-21(25-11-16-6-4-3-5-7-16)10-20(27-22(18)28)24-12-17-8-9-23-14-19(17)29/h3-7,10,13,15,17,19,23,25,29H,8-9,11-12,14H2,1-2H3,(H,24,27)/t17-,19+/m1/s1", "smiles": "CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@H]3CCNC[C@@H]3O)nc12" }, { "compound_id": 2128034, "pref_name": "RESVERATROL", "inchikey": "LUKBXSAWLPMMSZ-OWOJBTEDSA-N", "inchi": "InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+", "smiles": "Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1" }, { "compound_id": 2318730, "pref_name": "RG-1530", "inchikey": "UOVCGJXDGOGOCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14ClFN4O/c1-9-16-18(24-23-9)21-14-8-15(25-2)13(20)7-11(14)17(22-16)10-5-3-4-6-12(10)19/h3-8H,1-2H3,(H2,21,23,24)", "smiles": "COc1cc2c(cc1F)C(c1ccccc1Cl)=Nc1c(n[nH]c1C)N2" }, { "compound_id": 2125467, "pref_name": "TINIDAZOLE", "inchikey": "HJLSLZFTEKNLFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13N3O4S/c1-3-16(14,15)5-4-10-7(2)9-6-8(10)11(12)13/h6H,3-5H2,1-2H3", "smiles": "CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C" }, { "compound_id": 2124231, "pref_name": "HYDROXYZINE PAMOATE", "inchikey": "ASDOKGIIKXGMNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16O6.C21H27ClN2O2/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-10,24-25H,11H2,(H,26,27)(H,28,29);1-9,21,25H,10-17H2", "smiles": "O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O.OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1" }, { "compound_id": 2324316, "pref_name": "ROVAFOVIR ETALAFENAMIDE", "inchikey": "OCJRRXHWPBXZSU-BNCZGPJRSA-N", "inchi": "InChI=1S/C21H24FN6O6P/c1-3-31-21(29)13(2)27-35(30,34-14-7-5-4-6-8-14)12-32-16-9-15(22)20(33-16)28-11-26-17-18(23)24-10-25-19(17)28/h4-11,13,16,20H,3,12H2,1-2H3,(H,27,30)(H2,23,24,25)/t13-,16-,20+,35-/m0/s1", "smiles": "CCOC(=O)[C@H](C)N[P@](=O)(CO[C@@H]1C=C(F)[C@H](n2cnc3c(N)ncnc32)O1)Oc1ccccc1" }, { "compound_id": 2321237, "pref_name": "ALMITRINE", "inchikey": "OBDOVFRMEYHSQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29F2N7/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33)", "smiles": "C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1" }, { "compound_id": 2126740, "pref_name": "FLUDEOXYGLUCOSE", "inchikey": "ZCXUVYAZINUVJD-QZABAPFNSA-N", "inchi": "InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6-/m1/s1", "smiles": "OC[C@H]1O[C@@H](O)[C@H](F)[C@@H](O)[C@@H]1O" }, { "compound_id": 2324894, "pref_name": "BDTX189", "inchikey": "HIBPKFXWOPYJPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H29ClN6O4/c1-2-28(37)35-25-16-22-24(17-27(25)39-14-11-36-9-12-38-13-10-36)32-19-33-29(22)34-20-6-7-26(23(30)15-20)40-18-21-5-3-4-8-31-21/h2-8,15-17,19H,1,9-14,18H2,(H,35,37)(H,32,33,34)", "smiles": "C=CC(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2cc1OCCN1CCOCC1" }, { "compound_id": 2124896, "pref_name": "PAROXETINE HYDROCHLORIDE", "inchikey": "GELRVIPPMNMYGS-RVXRQPKJSA-N", "inchi": "InChI=1S/C19H20FNO3.ClH/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18;/h1-6,9,14,17,21H,7-8,10-12H2;1H/t14-,17-;/m0./s1", "smiles": "Cl.Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1" }, { "compound_id": 2318586, "pref_name": "CRIDANIMOD", "inchikey": "UOMKBIIXHQIERR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11NO3/c17-14(18)9-16-12-7-3-1-5-10(12)15(19)11-6-2-4-8-13(11)16/h1-8H,9H2,(H,17,18)", "smiles": "O=C(O)Cn1c2ccccc2c(=O)c2ccccc21" }, { "compound_id": 2137888, "pref_name": "MNAM", "inchikey": "LDHMAVIPBRSVRG-UHFFFAOYSA-O", "inchi": "InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1", "smiles": "C[n+]1cccc(C(N)=O)c1" }, { "compound_id": 2321393, "pref_name": "CHARCOAL, ACTIVATED", "inchikey": "OKTJSMMVPCPJKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C", "smiles": "[C]" }, { "compound_id": 2322417, "pref_name": "GLIBORNURIDE", "inchikey": "RMTYNAPTNBJHQI-LLDVTBCESA-N", "inchi": "InChI=1S/C18H26N2O4S/c1-11-5-7-12(8-6-11)25(23,24)20-16(22)19-14-13-9-10-18(4,15(14)21)17(13,2)3/h5-8,13-15,21H,9-10H2,1-4H3,(H2,19,20,22)/t13-,14+,15+,18+/m1/s1", "smiles": "Cc1ccc(S(=O)(=O)NC(=O)N[C@H]2[C@H]3CC[C@@](C)([C@H]2O)C3(C)C)cc1" }, { "compound_id": 2126910, "pref_name": "HESPERIDIN", "inchikey": "QUQPHWDTPGMPEX-QJBIFVCTSA-N", "inchi": "InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1", "smiles": "COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O" }, { "compound_id": 2123935, "pref_name": "ETHOSUXIMIDE", "inchikey": "HAPOVYFOVVWLRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)", "smiles": "CCC1(C)CC(=O)NC1=O" }, { "compound_id": 2320553, "pref_name": "FISETIN", "inchikey": "XHEFDIBZLJXQHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H", "smiles": "O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12" }, { "compound_id": 2125571, "pref_name": "VALBENAZINE TOSYLATE", "inchikey": "BXGKAGLZHGYAMW-TZYFFPFWSA-N", "inchi": "InChI=1S/C24H38N2O4.2C7H8O3S/c1-14(2)9-17-13-26-8-7-16-10-21(28-5)22(29-6)11-18(16)19(26)12-20(17)30-24(27)23(25)15(3)4;2*1-6-2-4-7(5-3-6)11(8,9)10/h10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3;2*2-5H,1H3,(H,8,9,10)/t17-,19-,20-,23+;;/m1../s1", "smiles": "COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN1CC2.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1" }, { "compound_id": 2124773, "pref_name": "NILUTAMIDE", "inchikey": "XWXYUMMDTVBTOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10F3N3O4/c1-11(2)9(19)17(10(20)16-11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,20)", "smiles": "CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O" }, { "compound_id": 2323814, "pref_name": "RALANITEN ACETATE", "inchikey": "HGHVYYKTOXUQNT-CLJLJLNGSA-N", "inchi": "InChI=1S/C27H33ClO8/c1-18(29)32-16-26(36-20(3)31)17-34-24-12-8-22(9-13-24)27(4,5)21-6-10-23(11-7-21)33-15-25(14-28)35-19(2)30/h6-13,25-26H,14-17H2,1-5H3/t25-,26-/m1/s1", "smiles": "CC(=O)OC[C@H](COc1ccc(C(C)(C)c2ccc(OC[C@@H](CCl)OC(C)=O)cc2)cc1)OC(C)=O" }, { "compound_id": 2321256, "pref_name": "BENZOIN", "inchikey": "ISAOCJYIOMOJEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H", "smiles": "O=C(c1ccccc1)C(O)c1ccccc1" }, { "compound_id": 2137639, "pref_name": "(R)-4'-O-WARFARIN GLUCURONIDE", "inchikey": "FQUDCDDDIRYKGS-VEOYQRRYSA-N", "inchi": "InChI=1S/C25H24O11/c1-11(26)10-15(17-18(27)14-4-2-3-5-16(14)35-24(17)33)12-6-8-13(9-7-12)34-25-21(30)19(28)20(29)22(36-25)23(31)32/h2-9,15,19-22,25,27-30H,10H2,1H3,(H,31,32)/t15-,19+,20+,21-,22+,25?/m1/s1", "smiles": "CC(=O)C[C@H](c1ccc(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1c(O)c2ccccc2oc1=O" }, { "compound_id": 2126099, "pref_name": "BUTHIONINE SULFOXIMINE", "inchikey": "WDFRNLYXRQXXFS-CVSPRKDYSA-N", "inchi": "InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7H,2-6,9H2,1H3,(H2-,10,11,12,13)/t7-,14?/m0/s1", "smiles": "CCCC[S+](=N)([O-])CC[C@H](N)C(=O)O" }, { "compound_id": 2125487, "pref_name": "TOLMETIN SODIUM", "inchikey": "QGUALMNFRILWRA-UHFFFAOYSA-M", "inchi": "InChI=1S/C15H15NO3.Na/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18;/h3-8H,9H2,1-2H3,(H,17,18);/q;+1/p-1", "smiles": "Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1.[Na+]" }, { "compound_id": 2324663, "pref_name": "IM-156 FREE BASE", "inchikey": "NGFUHJWVBKTNOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16F3N5O/c14-13(15,16)22-10-5-3-9(4-6-10)19-11(17)20-12(18)21-7-1-2-8-21/h3-6H,1-2,7-8H2,(H4,17,18,19,20)", "smiles": "N=C(NC(=N)N1CCCC1)Nc1ccc(OC(F)(F)F)cc1" }, { "compound_id": 2123781, "pref_name": "DYDROGESTERONE", "inchikey": "JGMOKGBVKVMRFX-HQZYFCCVSA-N", "inchi": "InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18-,19+,20+,21+/m0/s1", "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C" }, { "compound_id": 2124530, "pref_name": "LURASIDONE HYDROCHLORIDE", "inchikey": "NEKCRUIRPWNMLK-SCIYSFAVSA-N", "inchi": "InChI=1S/C28H36N4O2S.ClH/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26;/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2;1H/t18-,19+,20-,21-,24+,25-;/m0./s1", "smiles": "Cl.O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1" }, { "compound_id": 2123059, "pref_name": "ASENAPINE MALEATE", "inchikey": "GMDCDXMAFMEDAG-BTJKTKAUSA-N", "inchi": "InChI=1S/C17H16ClNO.C4H4O4/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19;5-3(6)1-2-4(7)8/h2-8,14-15H,9-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-", "smiles": "CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1.O=C(O)/C=C\\C(=O)O" }, { "compound_id": 2126210, "pref_name": "CERALASERTIB", "inchikey": "OHUHVTCQTUDPIJ-JYCIKRDWSA-N", "inchi": "InChI=1S/C20H24N6O2S/c1-13-12-28-10-9-26(13)17-11-16(20(5-6-20)29(2,21)27)24-19(25-17)15-4-8-23-18-14(15)3-7-22-18/h3-4,7-8,11,13,21H,5-6,9-10,12H2,1-2H3,(H,22,23)/t13-,29-/m1/s1", "smiles": "C[C@@H]1COCCN1c1cc(C2([S@](C)(=N)=O)CC2)nc(-c2cc[nH]c3nccc2-3)n1" }, { "compound_id": 2124143, "pref_name": "GUANIDINE HYDROCHLORIDE", "inchikey": "PJJJBBJSCAKJQF-UHFFFAOYSA-N", "inchi": "InChI=1S/CH5N3.ClH/c2-1(3)4;/h(H5,2,3,4);1H", "smiles": "Cl.N=C(N)N" }, { "compound_id": 2318665, "pref_name": "CERLAPIRDINE", "inchikey": "NXQGEDVQXVTCDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N3O3S/c1-25(2)13-6-14-28-17-11-12-20-19(15-17)22(24-23-20)29(26,27)21-10-5-8-16-7-3-4-9-18(16)21/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,23,24)", "smiles": "CN(C)CCCOc1ccc2[nH]nc(S(=O)(=O)c3cccc4ccccc34)c2c1" }, { "compound_id": 2125626, "pref_name": "ZINC SULFATE", "inchikey": "NWONKYPBYAMBJT-UHFFFAOYSA-L", "inchi": "InChI=1S/H2O4S.Zn/c1-5(2,3)4;/h(H2,1,2,3,4);/q;+2/p-2", "smiles": "O=S(=O)([O-])[O-].[Zn+2]" }, { "compound_id": 2321259, "pref_name": "MOSEDIPIMOD", "inchikey": "GAKUNXBDVGLOFS-DUZKARGPSA-N", "inchi": "InChI=1S/C39H70O6/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-39(42)45-37(34-43-36(3)40)35-44-38(41)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h12,14,18-19,37H,4-11,13,15-17,20-35H2,1-3H3/b14-12-,19-18-", "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC(COC(C)=O)COC(=O)CCCCCCCCCCCCCCC" }, { "compound_id": 2125910, "pref_name": "BALIXAFORTIDE", "inchikey": "MKXOUIKTXREBLX-NDKBASPVSA-N", "inchi": "InChI=1S/C84H118N24O21S2/c1-44-68(114)104-62-41-130-131-42-63(105-75(121)58(36-47-16-22-51(111)23-17-47)99-69(115)53(10-5-31-91-84(88)89)95-71(117)55(28-30-86)97-79(125)64-11-6-32-106(64)81(127)45(2)94-76(122)61(40-109)103-78(62)124)77(123)100-57(35-46-14-20-50(110)21-15-46)73(119)96-54(26-27-67(87)113)70(116)98-56(9-3-4-29-85)82(128)108-34-8-13-66(108)83(129)107-33-7-12-65(107)80(126)102-59(37-48-18-24-52(112)25-19-48)74(120)101-60(72(118)93-44)38-49-39-90-43-92-49/h14-25,39,43-45,53-66,109-112H,3-13,26-38,40-42,85-86H2,1-2H3,(H2,87,113)(H,90,92)(H,93,118)(H,94,122)(H,95,117)(H,96,119)(H,97,125)(H,98,116)(H,99,115)(H,100,123)(H,101,120)(H,102,126)(H,103,124)(H,104,114)(H,105,121)(H4,88,89,91)/t44-,45-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64+,65-,66+/m0/s1", "smiles": "C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2" }, { "compound_id": 2125061, "pref_name": "PROCAINAMIDE HYDROCHLORIDE", "inchikey": "ABTXGJFUQRCPNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21N3O.ClH/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11;/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17);1H", "smiles": "CCN(CC)CCNC(=O)c1ccc(N)cc1.Cl" }, { "compound_id": 2320786, "pref_name": "FONAZINE", "inchikey": "VWNWVCJGUMZDIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25N3O2S2/c1-14(20(2)3)13-22-16-8-6-7-9-18(16)25-19-11-10-15(12-17(19)22)26(23,24)21(4)5/h6-12,14H,13H2,1-5H3", "smiles": "CC(CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21)N(C)C" }, { "compound_id": 2132895, "pref_name": "SITAXENTAN SODIUM", "inchikey": "MDTNUYUCUYPIHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14ClN2O6S2.Na/c1-9-5-13-14(26-8-25-13)7-11(9)6-12(22)17-15(3-4-28-17)29(23,24)21-18-16(19)10(2)20-27-18;/h3-5,7H,6,8H2,1-2H3;/q-1;+1", "smiles": "Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)[N-]c1onc(C)c1Cl)OCO2.[Na+]" }, { "compound_id": 2319909, "pref_name": "MIRDAMETINIB", "inchikey": "SUDAHWBOROXANE-SECBINFHSA-N", "inchi": "InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1", "smiles": "O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F" }, { "compound_id": 2127280, "pref_name": "MAGNESIUM OXIDE", "inchikey": "CPLXHLVBOLITMK-UHFFFAOYSA-N", "inchi": "InChI=1S/Mg.O", "smiles": "O=[Mg]" }, { "compound_id": 2126982, "pref_name": "IGURATIMOD", "inchikey": "ANMATWQYLIFGOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N2O6S/c1-26(22,23)19-13-8-15-12(17(21)14(9-24-15)18-10-20)7-16(13)25-11-5-3-2-4-6-11/h2-10,19H,1H3,(H,18,20)", "smiles": "CS(=O)(=O)Nc1cc2occ(NC=O)c(=O)c2cc1Oc1ccccc1" }, { "compound_id": 2321566, "pref_name": "ADENINE", "inchikey": "GFFGJBXGBJISGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)", "smiles": "Nc1ncnc2[nH]cnc12" }, { "compound_id": 2124161, "pref_name": "HEXAFLUORENIUM BROMIDE", "inchikey": "WDEFPRUEZRUYNW-UHFFFAOYSA-L", "inchi": "InChI=1S/C36H42N2.2BrH/c1-37(2,35-31-21-11-7-17-27(31)28-18-8-12-22-32(28)35)25-15-5-6-16-26-38(3,4)36-33-23-13-9-19-29(33)30-20-10-14-24-34(30)36;;/h7-14,17-24,35-36H,5-6,15-16,25-26H2,1-4H3;2*1H/q+2;;/p-2", "smiles": "C[N+](C)(CCCCCC[N+](C)(C)C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21.[Br-].[Br-]" }, { "compound_id": 2128605, "pref_name": "URIDINE", "inchikey": "DRTQHJPVMGBUCF-XVFCMESISA-N", "inchi": "InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1", "smiles": "O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1" }, { "compound_id": 2128086, "pref_name": "ROPIDOXURIDINE", "inchikey": "XIJXHOVKJAXCGJ-XLPZGREQSA-N", "inchi": "InChI=1S/C9H11IN2O4/c10-5-2-11-9(15)12(3-5)8-1-6(14)7(4-13)16-8/h2-3,6-8,13-14H,1,4H2/t6-,7+,8+/m0/s1", "smiles": "O=c1ncc(I)cn1[C@H]1C[C@H](O)[C@@H](CO)O1" }, { "compound_id": 2318996, "pref_name": "BUTYLATED HYDROXYTOLUENE", "inchikey": "NLZUEZXRPGMBCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3", "smiles": "Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1" }, { "compound_id": 2123605, "pref_name": "DECITABINE", "inchikey": "XAUDJQYHKZQPEU-KVQBGUIXSA-N", "inchi": "InChI=1S/C8H12N4O4/c9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h3-6,13-14H,1-2H2,(H2,9,11,15)/t4-,5+,6+/m0/s1", "smiles": "Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1" }, { "compound_id": 2319378, "pref_name": "BREPOCITINIB", "inchikey": "BUWBRTXGQRBBHG-MJBXVCDLSA-N", "inchi": "InChI=1S/C18H21F2N7O/c1-25-8-11(7-22-25)23-17-21-5-4-15(24-17)26-9-12-2-3-13(10-26)27(12)16(28)14-6-18(14,19)20/h4-5,7-8,12-14H,2-3,6,9-10H2,1H3,(H,21,23,24)/t12-,13+,14-/m0/s1", "smiles": "Cn1cc(Nc2nccc(N3C[C@@H]4CC[C@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1" }, { "compound_id": 2126374, "pref_name": "DA-6886", "inchikey": "AULLTYAISZREAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27ClN6O2/c1-28-18-12-17(21)16(20)11-15(18)19(27)22-13-14-3-8-25(9-4-14)6-2-7-26-10-5-23-24-26/h5,10-12,14H,2-4,6-9,13,21H2,1H3,(H,22,27)", "smiles": "COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCCn2ccnn2)CC1" }, { "compound_id": 2125554, "pref_name": "TUBOCURARINE CHLORIDE", "inchikey": "WMIZITXEJNQAQK-GGDSLZADSA-N", "inchi": "InChI=1S/C37H40N2O6.2ClH.5H2O/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33;;;;;;;/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41);2*1H;5*1H2/t28-,29+;;;;;;;/m0......./s1", "smiles": "COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C.Cl.O.O.O.O.O.[Cl-]" }, { "compound_id": 2126194, "pref_name": "CELGOSIVIR", "inchikey": "HTJGLYIJVSDQAE-VWNXEWBOSA-N", "inchi": "InChI=1S/C12H21NO5/c1-2-3-9(15)18-8-6-13-5-4-7(14)10(13)12(17)11(8)16/h7-8,10-12,14,16-17H,2-6H2,1H3/t7-,8-,10+,11+,12+/m0/s1", "smiles": "CCCC(=O)O[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O" }, { "compound_id": 2127784, "pref_name": "PF-05105679", "inchikey": "BXNMZRPTQFVRFA-QGZVFWFLSA-N", "inchi": "InChI=1S/C26H21FN2O3/c1-17(19-9-11-23(27)12-10-19)29(16-18-5-4-7-21(13-18)26(31)32)25(30)22-14-20-6-2-3-8-24(20)28-15-22/h2-15,17H,16H2,1H3,(H,31,32)/t17-/m1/s1", "smiles": "C[C@H](c1ccc(F)cc1)N(Cc1cccc(C(=O)O)c1)C(=O)c1cnc2ccccc2c1" }, { "compound_id": 2124834, "pref_name": "OMEPRAZOLE", "inchikey": "SUBDBMMJDZJVOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)", "smiles": "COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1" }, { "compound_id": 2321669, "pref_name": "TAK-441", "inchikey": "ZADWXQMNNVICKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H31F3N4O6/c1-3-19-13-20-23(27(40)35(19)14-21(37)17-7-5-4-6-8-17)25(41-16-28(29,30)31)24(33(20)2)26(39)32-18-9-11-34(12-10-18)22(38)15-36/h4-8,13,18,36H,3,9-12,14-16H2,1-2H3,(H,32,39)", "smiles": "CCc1cc2c(c(OCC(F)(F)F)c(C(=O)NC3CCN(C(=O)CO)CC3)n2C)c(=O)n1CC(=O)c1ccccc1" }, { "compound_id": 2124808, "pref_name": "OBETICHOLIC ACID", "inchikey": "ZXERDUOLZKYMJM-ZWECCWDJSA-N", "inchi": "InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1", "smiles": "CC[C@@H]1[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)CCC(=O)O)[C@@H]2[C@@H]1O" }, { "compound_id": 2138018, "pref_name": "3-((2-HYDROXYETHYL)((3-OXO-2,3-DIHYDROCHROMENO[4,3,2-DE]PHTHALAZIN-10-YL)METHYL)AMINO)PROPANOIC ACID", "inchikey": "SGCSKXTWDWVPQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19N3O5/c24-9-8-23(7-6-17(25)26)11-12-4-5-15-14(10-12)19-18-13(20(27)22-21-19)2-1-3-16(18)28-15/h1-5,10,24H,6-9,11H2,(H,22,27)(H,25,26)", "smiles": "O=C(O)CCN(CCO)Cc1ccc2c(c1)-c1n[nH]c(=O)c3cccc(c13)O2" }, { "compound_id": 2124374, "pref_name": "ISOFLURANE", "inchikey": "PIWKPBJCKXDKJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H", "smiles": "FC(F)OC(Cl)C(F)(F)F" }, { "compound_id": 2318692, "pref_name": "QUINUPRISTIN/DALFOPRISTIN", "inchikey": "PPKJUHVNTMYXOD-PZGPJMECSA-N", "inchi": "InChI=1S/C53H67N9O10S.C34H50N4O9S/c1-6-37-50(68)61-23-11-14-38(61)51(69)59(5)40(26-32-16-18-36(19-17-32)58(3)4)52(70)62-28-35(30-73-43-29-60-24-20-33(43)21-25-60)42(64)27-39(62)47(65)57-45(34-12-8-7-9-13-34)53(71)72-31(2)44(48(66)55-37)56-49(67)46-41(63)15-10-22-54-46;1-7-37(8-2)16-17-48(44,45)28-13-15-38-31(28)34(43)47-32(22(3)4)24(6)11-12-29(41)35-14-9-10-23(5)18-25(39)19-26(40)20-30-36-27(21-46-30)33(38)42/h7-10,12-13,15-19,22,31,33,35,37-40,43-45,63H,6,11,14,20-21,23-30H2,1-5H3,(H,55,66)(H,56,67)(H,57,65);9-12,18,21-22,24-25,28,31-32,39H,7-8,13-17,19-20H2,1-6H3,(H,35,41)/b;10-9+,12-11+,23-18+/t31-,35+,37-,38+,39+,40+,43-,44+,45+;24-,25-,28-,31-,32-/m11/s1", "smiles": "CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C(=O)c3coc(n3)CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@@H](C)[C@@H](C(C)C)OC(=O)[C@@H]12.CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)[C@H](CS[C@@H]3CN4CCC3CC4)CN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O" }, { "compound_id": 2124922, "pref_name": "PENBUTOLOL SULFATE", "inchikey": "FEDSNBHHWZEYTP-ZFQYHYQMSA-N", "inchi": "InChI=1S/2C18H29NO2.H2O4S/c2*1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14;1-5(2,3)4/h2*6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3;(H2,1,2,3,4)/t2*15-;/m00./s1", "smiles": "CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1.CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1.O=S(=O)(O)O" }, { "compound_id": 2322255, "pref_name": "DIPHENOXYLATE", "inchikey": "HYPPXZBJBPSRLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3", "smiles": "CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1" }, { "compound_id": 2322167, "pref_name": "ERYTHROMYCIN PROPIONATE", "inchikey": "TYQXKHPOXXXCTP-CSLYCKPJSA-N", "inchi": "InChI=1S/C40H71NO14/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3/t20-,21-,22+,23+,24-,25+,26+,27-,29+,31+,32-,33-,34+,35-,37+,38-,39-,40-/m1/s1", "smiles": "CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C" }, { "compound_id": 2324166, "pref_name": "DETROTHYRONINE", "inchikey": "AUYYCJSJGJYCDS-GFCCVEGCSA-N", "inchi": "InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m1/s1", "smiles": "N[C@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O" }, { "compound_id": 2319871, "pref_name": "ZURETINOL ACETATE", "inchikey": "QGNJRVVDBSJHIZ-AQDFTDIISA-N", "inchi": "InChI=1S/C22H32O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7,9-10,12-14H,8,11,15-16H2,1-6H3/b10-7+,13-12+,17-9-,18-14+", "smiles": "CC(=O)OC/C=C(C)/C=C/C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" }, { "compound_id": 2124689, "pref_name": "MISOPROSTOL", "inchikey": "OJLOPKGSLYJEMD-URPKTTJQSA-N", "inchi": "InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22?/m1/s1", "smiles": "CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC" }, { "compound_id": 2320943, "pref_name": "PHOSPHORYLETHANOLAMINE", "inchikey": "SUHOOTKUPISOBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)", "smiles": "NCCOP(=O)(O)O" }, { "compound_id": 2126790, "pref_name": "FRUCTOSE", "inchikey": "RFSUNEUAIZKAJO-ARQDHWQXSA-N", "inchi": "InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1", "smiles": "OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O" }, { "compound_id": 2124817, "pref_name": "OLANZAPINE PAMOATE", "inchikey": "IUDQMMSLVSVGDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16O6.C17H20N4S/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h1-10,24-25H,11H2,(H,26,27)(H,28,29);3-6,11,19H,7-10H2,1-2H3", "smiles": "Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O" }, { "compound_id": 2123577, "pref_name": "DACTINOMYCIN", "inchikey": "RJURFGZVJUQBHK-IIXSONLDSA-N", "inchi": "InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/t33-,34-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1", "smiles": "Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O" }, { "compound_id": 2319380, "pref_name": "DUSQUETIDE", "inchikey": "ZUJBBVJXXYRPFS-DYKIIFRCSA-N", "inchi": "InChI=1S/C25H47N9O5/c1-6-14(4)19(33-21(36)16(26)9-7-11-30-25(28)29)23(38)32-18(13(2)3)24(39)34-12-8-10-17(34)22(37)31-15(5)20(27)35/h13-19H,6-12,26H2,1-5H3,(H2,27,35)(H,31,37)(H,32,38)(H,33,36)(H4,28,29,30)/t14-,15-,16-,17-,18-,19-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O)C(C)C" }, { "compound_id": 2126576, "pref_name": "EMIVIRINE", "inchikey": "MLILORUFDVLTSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)", "smiles": "CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O" }, { "compound_id": 2129146, "pref_name": "ENTINOSTAT", "inchikey": "INVTYAOGFAGBOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)", "smiles": "Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1" }, { "compound_id": 2123370, "pref_name": "CEFTRIAXONE SODIUM", "inchikey": "YOBPSXOHCHDCMU-VKZZUTNHSA-M", "inchi": "InChI=1S/C18H18N8O7S3.Na/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7;/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32);/q;+1/p-1/b24-8-;/t9-,15-;/m1./s1", "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c(O)nn3C)CS[C@H]12)c1csc(N)n1.[Na+]" }, { "compound_id": 2322420, "pref_name": "DICHLOROBENZYL ALCOHOL", "inchikey": "DBHODFSFBXJZNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Cl2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2", "smiles": "OCc1ccc(Cl)cc1Cl" }, { "compound_id": 2319181, "pref_name": "REMOXIPRIDE", "inchikey": "GUJRSXAPGDDABA-NSHDSACASA-N", "inchi": "InChI=1S/C16H23BrN2O3/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20)/t11-/m0/s1", "smiles": "CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC" }, { "compound_id": 2126578, "pref_name": "EMIXUSTAT HYDROCHLORIDE", "inchikey": "BPZWRYOUJMDQSY-PKLMIRHRSA-N", "inchi": "InChI=1S/C16H25NO2.ClH/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13;/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2;1H/t16-;/m1./s1", "smiles": "Cl.NCC[C@@H](O)c1cccc(OCC2CCCCC2)c1" }, { "compound_id": 2122854, "pref_name": "ACETAZOLAMIDE", "inchikey": "BZKPWHYZMXOIDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)", "smiles": "CC(=O)Nc1nnc(S(N)(=O)=O)s1" }, { "compound_id": 2319755, "pref_name": "DEXTROAMPHETAMINE SACCHARATE", "inchikey": "VHKVKWTWHZUFIA-DGOKBZBKSA-N", "inchi": "InChI=1S/C9H13N.C6H10O8/c1-8(10)7-9-5-3-2-4-6-9;7-1(3(9)5(11)12)2(8)4(10)6(13)14/h2-6,8H,7,10H2,1H3;1-4,7-10H,(H,11,12)(H,13,14)/t8-;1-,2-,3-,4+/m00/s1", "smiles": "C[C@H](N)Cc1ccccc1.O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O" }, { "compound_id": 2123749, "pref_name": "DORZOLAMIDE HYDROCHLORIDE", "inchikey": "OSRUSFPMRGDLAG-QMGYSKNISA-N", "inchi": "InChI=1S/C10H16N2O4S3.ClH/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16;/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16);1H/t6-,8-;/m0./s1", "smiles": "CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl" }, { "compound_id": 2320839, "pref_name": "ATICAPRANT", "inchikey": "ZHPMYDSXGRRERG-DEOSSOPVSA-N", "inchi": "InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)/t24-/m0/s1", "smiles": "Cc1cc(C)cc([C@@H]2CCCN2Cc2ccc(Oc3ccc(C(N)=O)cc3F)cc2)c1" }, { "compound_id": 2124889, "pref_name": "PANTOPRAZOLE SODIUM", "inchikey": "CGJRLPRCWSHOFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14F2N3O4S.Na.H2O/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16;;/h3-7,15H,8H2,1-2H3;;1H2/q-1;+1;", "smiles": "COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[n-]2)c1OC.O.[Na+]" }, { "compound_id": 2125071, "pref_name": "PROMAZINE HYDROCHLORIDE", "inchikey": "JIVSXRLRGOICGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2S.ClH/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19;/h3-6,8-11H,7,12-13H2,1-2H3;1H", "smiles": "CN(C)CCCN1c2ccccc2Sc2ccccc21.Cl" }, { "compound_id": 2125761, "pref_name": "AMANTADINE SULFATE", "inchikey": "PLRGINNCKYSSTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17N.H2O4S/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;1-5(2,3)4/h7-9H,1-6,11H2;(H2,1,2,3,4)", "smiles": "NC12CC3CC(CC(C3)C1)C2.O=S(=O)(O)O" }, { "compound_id": 2126508, "pref_name": "DORZOLAMIDE", "inchikey": "IAVUPMFITXYVAF-XPUUQOCRSA-N", "inchi": "InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1", "smiles": "CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21" }, { "compound_id": 2138077, "pref_name": "NAPHTHOXYLACTIC ACID", "inchikey": "CFQFHRDQYGTGFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O4/c14-11(13(15)16)8-17-12-7-3-5-9-4-1-2-6-10(9)12/h1-7,11,14H,8H2,(H,15,16)", "smiles": "O=C(O)C(O)COc1cccc2ccccc12" }, { "compound_id": 2321644, "pref_name": "VELCALCETIDE", "inchikey": "ANIAZGVDEUQPRI-ZJQCGQFWSA-N", "inchi": "InChI=1S/C38H73N21O10S2/c1-18(28(62)56-22(27(40)61)8-4-12-49-35(41)42)53-30(64)23(9-5-13-50-36(43)44)58-32(66)25(11-7-15-52-38(47)48)59-31(65)24(10-6-14-51-37(45)46)57-29(63)19(2)54-33(67)26(55-20(3)60)17-71-70-16-21(39)34(68)69/h18-19,21-26H,4-17,39H2,1-3H3,(H2,40,61)(H,53,64)(H,54,67)(H,55,60)(H,56,62)(H,57,63)(H,58,66)(H,59,65)(H,68,69)(H4,41,42,49)(H4,43,44,50)(H4,45,46,51)(H4,47,48,52)/t18-,19-,21+,22-,23-,24-,25-,26-/m1/s1", "smiles": "CC(=O)N[C@H](CSSC[C@H](N)C(=O)O)C(=O)N[C@H](C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@H](CCCNC(=N)N)C(N)=O" }, { "compound_id": 2125263, "pref_name": "SODIUM NITRITE", "inchikey": "LPXPTNMVRIOKMN-UHFFFAOYSA-M", "inchi": "InChI=1S/HNO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1", "smiles": "O=N[O-].[Na+]" }, { "compound_id": 2320182, "pref_name": "EVT-101", "inchikey": "BOVUHBFXPNLTKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13F3N4/c1-10-20-4-5-23(10)9-13-6-12(8-21-22-13)11-2-3-15(17)14(7-11)16(18)19/h2-8,16H,9H2,1H3", "smiles": "Cc1nccn1Cc1cc(-c2ccc(F)c(C(F)F)c2)cnn1" }, { "compound_id": 2319157, "pref_name": "TIGAPOTIDE TRIFLUTATE", "inchikey": "PNJSAKBBGRRTHL-RBUYSXEJSA-N", "inchi": "InChI=1S/C82H119N21O34S3.C2HF3O2/c1-35(104)64(100-69(123)48(17-20-58(84)112)90-73(127)52(93-68(122)46(83)16-21-60(114)115)25-43-28-86-47-11-9-8-10-45(43)47)79(133)96-54(27-63(120)121)75(129)95-53(26-59(85)113)74(128)97-55(29-138-32-87-39(5)108)76(130)92-49(18-22-61(116)117)70(124)101-65(36(2)105)80(134)99-57(31-140-34-89-41(7)110)78(132)102-66(37(3)106)81(135)98-56(30-139-33-88-40(6)109)77(131)94-51(24-42-12-14-44(111)15-13-42)72(126)91-50(19-23-62(118)119)71(125)103-67(38(4)107)82(136)137;3-2(4,5)1(6)7/h8-15,28,35-38,46,48-57,64-67,86,104-107,111H,16-27,29-34,83H2,1-7H3,(H2,84,112)(H2,85,113)(H,87,108)(H,88,109)(H,89,110)(H,90,127)(H,91,126)(H,92,130)(H,93,122)(H,94,131)(H,95,129)(H,96,133)(H,97,128)(H,98,135)(H,99,134)(H,100,123)(H,101,124)(H,102,132)(H,103,125)(H,114,115)(H,116,117)(H,118,119)(H,120,121)(H,136,137);(H,6,7)/t35-,36-,37-,38-,46+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,64+,65+,66+,67+;/m1./s1", "smiles": "CC(=O)NCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CSCNC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CSCNC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O.O=C(O)C(F)(F)F" }, { "compound_id": 2320022, "pref_name": "FLUOROESTRADIOL", "inchikey": "KDLLNMRYZGUVMA-ZXXIGWHRSA-N", "inchi": "InChI=1S/C18H23FO2/c1-18-7-6-13-12-5-3-11(20)8-10(12)2-4-14(13)15(18)9-16(19)17(18)21/h3,5,8,13-17,20-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1", "smiles": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](F)[C@@H]2O" }, { "compound_id": 2137640, "pref_name": "OLANZAPINE_2-CARBOXY METABOLITE", "inchikey": "GGGSFBDWFQGRHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N4O2S/c1-20-6-8-21(9-7-20)15-11-10-14(17(22)23)24-16(11)19-13-5-3-2-4-12(13)18-15/h2-5,10,19H,6-9H2,1H3,(H,22,23)", "smiles": "CN1CCN(C2=Nc3ccccc3Nc3sc(C(=O)O)cc32)CC1" }, { "compound_id": 2122975, "pref_name": "AMINOHIPPURATE SODIUM", "inchikey": "UNZMYCAEMNVPHX-UHFFFAOYSA-M", "inchi": "InChI=1S/C9H10N2O3.Na/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13;/h1-4H,5,10H2,(H,11,14)(H,12,13);/q;+1/p-1", "smiles": "Nc1ccc(C(=O)NCC(=O)[O-])cc1.[Na+]" }, { "compound_id": 2319943, "pref_name": "ZURANOLONE", "inchikey": "HARRKNSQXBRBGZ-GVKWWOCJSA-N", "inchi": "InChI=1S/C25H35N3O2/c1-24(30)9-7-18-17(11-24)3-4-20-19(18)8-10-25(2)21(20)5-6-22(25)23(29)15-28-14-16(12-26)13-27-28/h13-14,17-22,30H,3-11,15H2,1-2H3/t17-,18+,19-,20-,21+,22-,24-,25+/m1/s1", "smiles": "C[C@]12CC[C@@H]3[C@H]4CC[C@@](C)(O)C[C@H]4CC[C@H]3[C@@H]1CC[C@@H]2C(=O)Cn1cc(C#N)cn1" }, { "compound_id": 2323647, "pref_name": "CBP-501", "inchikey": "DEZJGRPRBZSAKI-KMGSDFBDSA-N", "inchi": "InChI=1S/C86H122F5N29O17/c87-64-49(65(88)67(90)68(91)66(64)89)39-60(118-80(135)62(42-122)120-77(132)59(38-47-40-109-51-19-8-7-18-48(47)51)117-79(134)61(41-121)119-70(125)50(92)36-44-25-27-46(28-26-44)69(124)45-16-5-2-6-17-45)78(133)116-58(37-43-14-3-1-4-15-43)76(131)113-54(22-11-33-106-84(98)99)72(127)110-52(20-9-31-104-82(94)95)71(126)111-53(21-10-32-105-83(96)97)73(128)114-56(29-30-63(93)123)75(130)112-55(23-12-34-107-85(100)101)74(129)115-57(81(136)137)24-13-35-108-86(102)103/h2,5-8,16-19,25-28,40,43,50,52-62,109,121-122H,1,3-4,9-15,20-24,29-39,41-42,92H2,(H2,93,123)(H,110,127)(H,111,126)(H,112,130)(H,113,131)(H,114,128)(H,115,129)(H,116,133)(H,117,134)(H,118,135)(H,119,125)(H,120,132)(H,136,137)(H4,94,95,104)(H4,96,97,105)(H4,98,99,106)(H4,100,101,107)(H4,102,103,108)/t50-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-/m1/s1", "smiles": "N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(=O)[C@H](N)Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)O" }, { "compound_id": 2125322, "pref_name": "SULFAMETER", "inchikey": "GPTONYMQFTZPKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N4O3S/c1-18-9-6-13-11(14-7-9)15-19(16,17)10-4-2-8(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)", "smiles": "COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1" }, { "compound_id": 2324785, "pref_name": "DIACETYLMORPHINE", "inchikey": "GVGLGOZIDCSQPN-PVHGPHFFSA-N", "inchi": "InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1", "smiles": "CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314" }, { "compound_id": 2124348, "pref_name": "IOPAMIDOL", "inchikey": "XQZXYNRDCRIARQ-LURJTMIESA-N", "inchi": "InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1", "smiles": "C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I" }, { "compound_id": 2324059, "pref_name": "VECABRUTINIB", "inchikey": "QLRRJMOBVVGXEJ-XHSDSOJGSA-N", "inchi": "InChI=1S/C22H24ClF4N7O2/c23-12-6-11(22(25,26)27)7-13(8-12)32-15-2-1-4-34(21(15)36)16-9-33(5-3-14(16)19(29)35)20-17(24)18(28)30-10-31-20/h6-8,10,14-16,32H,1-5,9H2,(H2,29,35)(H2,28,30,31)/t14-,15+,16-/m0/s1", "smiles": "NC(=O)[C@H]1CCN(c2ncnc(N)c2F)C[C@@H]1N1CCC[C@@H](Nc2cc(Cl)cc(C(F)(F)F)c2)C1=O" }, { "compound_id": 2126560, "pref_name": "ELIGLUSTAT", "inchikey": "FJZZPCZKBUKGGU-AUSIDOKSSA-N", "inchi": "InChI=1S/C23H36N2O4/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20/h10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26)/t19-,23-/m1/s1", "smiles": "CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2" }, { "compound_id": 2321605, "pref_name": "CALCIUM PHOSPHATE, TRIBASIC", "inchikey": "QORWJWZARLRLPR-UHFFFAOYSA-H", "inchi": "InChI=1S/3Ca.2H3O4P/c;;;2*1-5(2,3)4/h;;;2*(H3,1,2,3,4)/q3*+2;;/p-6", "smiles": "O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2]" }, { "compound_id": 2319045, "pref_name": "GACYCLIDINE", "inchikey": "DKFAAPPUYWQKKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25NS/c1-14-8-3-4-10-16(14,15-9-7-13-18-15)17-11-5-2-6-12-17/h7,9,13-14H,2-6,8,10-12H2,1H3", "smiles": "CC1CCCCC1(c1cccs1)N1CCCCC1" }, { "compound_id": 2319225, "pref_name": "EPELSIBAN BESYLATE", "inchikey": "BEWUOCYETMDWGE-FKDQZALLSA-N", "inchi": "InChI=1S/C30H38N4O4.C6H6O3S/c1-5-18(2)26-28(35)32-25(23-16-21-8-6-7-9-22(21)17-23)29(36)34(26)27(24-11-10-19(3)31-20(24)4)30(37)33-12-14-38-15-13-33;7-10(8,9)6-4-2-1-3-5-6/h6-11,18,23,25-27H,5,12-17H2,1-4H3,(H,32,35);1-5H,(H,7,8,9)/t18-,25+,26+,27+;/m0./s1", "smiles": "CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1ccc(C)nc1C.O=S(=O)(O)c1ccccc1" }, { "compound_id": 2319395, "pref_name": "THEANINE", "inchikey": "DATAGRPVKZEWHA-YFKPBYRVSA-N", "inchi": "InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1", "smiles": "CCNC(=O)CC[C@H](N)C(=O)O" }, { "compound_id": 2130072, "pref_name": "PELITREXOL", "inchikey": "QXOPTIPQEVJERB-JQWIXIFHSA-N", "inchi": "InChI=1S/C20H25N5O6S/c1-9-6-14(18(29)23-12(19(30)31)3-5-15(26)27)32-13(9)4-2-10-7-11-16(22-8-10)24-20(21)25-17(11)28/h6,10,12H,2-5,7-8H2,1H3,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)/t10-,12-/m0/s1", "smiles": "Cc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)sc1CC[C@@H]1CNc2nc(N)[nH]c(=O)c2C1" }, { "compound_id": 2128242, "pref_name": "SODIUM SELENITE", "inchikey": "BVTBRVFYZUCAKH-UHFFFAOYSA-L", "inchi": "InChI=1S/2Na.H2O3Se/c;;1-4(2)3/h;;(H2,1,2,3)/q2*+1;/p-2", "smiles": "O=[Se]([O-])[O-].[Na+].[Na+]" }, { "compound_id": 2125541, "pref_name": "TRIPELENNAMINE HYDROCHLORIDE", "inchikey": "FSSICIQKZGUEAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21N3.ClH/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15;/h3-11H,12-14H2,1-2H3;1H", "smiles": "CN(C)CCN(Cc1ccccc1)c1ccccn1.Cl" }, { "compound_id": 2138009, "pref_name": "CHLORPROMAZINE N-OXIDE", "inchikey": "LFDFWIIFGRXCFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19ClN2OS/c1-20(2,21)11-5-10-19-14-6-3-4-7-16(14)22-17-9-8-13(18)12-15(17)19/h3-4,6-9,12H,5,10-11H2,1-2H3", "smiles": "C[N+](C)([O-])CCCN1c2ccccc2Sc2ccc(Cl)cc21" }, { "compound_id": 2126671, "pref_name": "EXISULIND", "inchikey": "MVGSNCBCUWPVDA-MFOYZWKCSA-N", "inchi": "InChI=1S/C20H17FO4S/c1-12-17(9-13-3-6-15(7-4-13)26(2,24)25)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-", "smiles": "CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\\c1ccc(S(C)(=O)=O)cc1" }, { "compound_id": 2320164, "pref_name": "ASPARTAME", "inchikey": "IAOZJIPTCAWIRG-QWRGUYRKSA-N", "inchi": "InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1", "smiles": "COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O" }, { "compound_id": 2318814, "pref_name": "LENABASUM", "inchikey": "YCHYFHOSGQABSW-RTBURBONSA-N", "inchi": "InChI=1S/C25H36O4/c1-6-7-8-9-12-24(2,3)17-14-20(26)22-18-13-16(23(27)28)10-11-19(18)25(4,5)29-21(22)15-17/h10,14-15,18-19,26H,6-9,11-13H2,1-5H3,(H,27,28)/t18-,19-/m1/s1", "smiles": "CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C(=O)O)C[C@@H]21" }, { "compound_id": 2321485, "pref_name": "DROPROPIZINE", "inchikey": "PTVWPYVOOKLBCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2", "smiles": "OCC(O)CN1CCN(c2ccccc2)CC1" }, { "compound_id": 2128083, "pref_name": "RONACALERET", "inchikey": "FQJISUPNMFRIFZ-HXUWFJFHSA-N", "inchi": "InChI=1S/C25H31F2NO4/c1-25(2,13-17-9-18-5-3-4-6-19(18)10-17)28-14-20(29)15-32-22-12-16(7-8-23(30)31)11-21(26)24(22)27/h3-6,11-12,17,20,28-29H,7-10,13-15H2,1-2H3,(H,30,31)/t20-/m1/s1", "smiles": "CC(C)(CC1Cc2ccccc2C1)NC[C@@H](O)COc1cc(CCC(=O)O)cc(F)c1F" }, { "compound_id": 2124102, "pref_name": "GLASDEGIB MALEATE", "inchikey": "VJCVKWFBWAVYOC-UIXXXISESA-N", "inchi": "InChI=1S/C21H22N6O.C4H4O4/c1-27-11-10-16(24-21(28)23-15-8-6-14(13-22)7-9-15)12-19(27)20-25-17-4-2-3-5-18(17)26-20;5-3(6)1-2-4(7)8/h2-9,16,19H,10-12H2,1H3,(H,25,26)(H2,23,24,28);1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-,19-;/m1./s1", "smiles": "CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1.O=C(O)/C=C\\C(=O)O" }, { "compound_id": 2324036, "pref_name": "VINTAFOLIDE", "inchikey": "KUZYSQSABONDME-QRLOMCMNSA-N", "inchi": "InChI=1S/C86H109N21O26S2/c1-6-82(129)35-42-36-85(78(127)132-5,64-47(21-26-106(39-42)41-82)46-12-8-9-13-50(46)95-64)49-30-48-57(34-58(49)131-4)105(3)75-84(48)23-27-107-25-11-22-83(7-2,74(84)107)76(125)86(75,130)77(126)103-104-81(128)133-28-29-134-135-40-56(73(123)124)100-70(119)55(33-62(113)114)99-69(118)54(32-61(111)112)98-67(116)51(14-10-24-90-79(87)88)96-68(117)53(31-60(109)110)94-59(108)20-19-52(72(121)122)97-66(115)43-15-17-44(18-16-43)91-37-45-38-92-65-63(93-45)71(120)102-80(89)101-65/h8-9,11-13,15-18,22,30,34,38,42,51-56,74-76,91,95,125,129-130H,6-7,10,14,19-21,23-29,31-33,35-37,39-41H2,1-5H3,(H,94,108)(H,96,117)(H,97,115)(H,98,116)(H,99,118)(H,100,119)(H,103,126)(H,104,128)(H,109,110)(H,111,112)(H,113,114)(H,121,122)(H,123,124)(H4,87,88,90)(H3,89,92,101,102,120)/t42-,51-,52-,53-,54-,55-,56-,74-,75+,76+,82-,83+,84+,85-,86-/m0/s1", "smiles": "CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NNC(=O)OCCSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](NC(=O)c5ccc(NCc6cnc7[nH]c(N)nc(=O)c7n6)cc5)C(=O)O)C(=O)O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1" }, { "compound_id": 2127235, "pref_name": "LOMITAPIDE", "inchikey": "MBBCVAKAJPKAKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H37F6N3O2/c40-38(41,42)25-46-36(50)37(33-13-5-3-10-30(33)31-11-4-6-14-34(31)37)21-7-8-22-48-23-19-28(20-24-48)47-35(49)32-12-2-1-9-29(32)26-15-17-27(18-16-26)39(43,44)45/h1-6,9-18,28H,7-8,19-25H2,(H,46,50)(H,47,49)", "smiles": "O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1" }, { "compound_id": 2318930, "pref_name": "LEVALLORPHAN", "inchikey": "OZYUPQUCAUTOBP-QXAKKESOSA-N", "inchi": "InChI=1S/C19H25NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h2,6-7,13,16,18,21H,1,3-5,8-12H2/t16-,18+,19+/m0/s1", "smiles": "C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13" }, { "compound_id": 2320865, "pref_name": "EMODEPSIDE", "inchikey": "ZMQMTKVVAMWKNY-YSXLEBCMSA-N", "inchi": "InChI=1S/C60H90N6O14/c1-37(2)31-47-57(71)77-41(9)53(67)61(11)50(34-40(7)8)60(74)80-52(36-44-17-21-46(22-18-44)66-25-29-76-30-26-66)56(70)64(14)48(32-38(3)4)58(72)78-42(10)54(68)62(12)49(33-39(5)6)59(73)79-51(55(69)63(47)13)35-43-15-19-45(20-16-43)65-23-27-75-28-24-65/h15-22,37-42,47-52H,23-36H2,1-14H3/t41-,42-,47+,48+,49+,50+,51-,52-/m1/s1", "smiles": "CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C" }, { "compound_id": 2138375, "pref_name": "CYCLOSPORINE_M25", "inchikey": "YIRMXRJTZYYXFH-DCMUSGNWSA-N", "inchi": "InChI=1S/C61H109N11O13/c1-23-42-57(81)67(17)32-47(74)64-43(28-33(2)3)53(77)66-48(37(10)11)60(84)68(18)44(29-34(4)5)54(78)62-40(15)52(76)63-41(16)56(80)69(19)45(30-35(6)7)58(82)70(20)46(31-36(8)9)59(83)71(21)49(38(12)13)61(85)72(22)50(55(79)65-42)51(75)39(14)26-24-25-27-73/h24-25,33-46,48-51,73,75H,23,26-32H2,1-22H3,(H,62,78)(H,63,76)(H,64,74)(H,65,79)(H,66,77)/b25-24+/t39-,40+,41-,42+,43+,44+,45+,46+,48+,49+,50+,51-/m1/s1", "smiles": "CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C/C=C/CO)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CN(C)C1=O" }, { "compound_id": 2321571, "pref_name": "CHLOROGUANIDE", "inchikey": "SSOLNOMRVKKSON-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16ClN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17)", "smiles": "CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1" }, { "compound_id": 2127911, "pref_name": "PRINOMASTAT", "inchikey": "YKPYIPVDTNNYCN-INIZCTEOSA-N", "inchi": "InChI=1S/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)/t16-/m0/s1", "smiles": "CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@H]1C(=O)NO" }, { "compound_id": 2126195, "pref_name": "CELGOSIVIR HYDROCHLORIDE", "inchikey": "KXNZMBFOWDNCRU-QVMZSJACSA-N", "inchi": "InChI=1S/C12H21NO5.ClH/c1-2-3-9(15)18-8-6-13-5-4-7(14)10(13)12(17)11(8)16;/h7-8,10-12,14,16-17H,2-6H2,1H3;1H/t7-,8-,10+,11+,12+;/m0./s1", "smiles": "CCCC(=O)O[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O.Cl" }, { "compound_id": 2319384, "pref_name": "DAIDZEIN", "inchikey": "ZQSIJRDFPHDXIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H", "smiles": "O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12" }, { "compound_id": 2318643, "pref_name": "ENDOXIFEN", "inchikey": "MHJBZVSGOZTKRH-IZHYLOQSSA-N", "inchi": "InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/b25-24-", "smiles": "CC/C(=C(\\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1" }, { "compound_id": 2123729, "pref_name": "DISULFIRAM", "inchikey": "AUZONCFQVSMFAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3", "smiles": "CCN(CC)C(=S)SSC(=S)N(CC)CC" }, { "compound_id": 2324634, "pref_name": "DEURUXOLITINIB", "inchikey": "HFNKQEVNSGCOJV-FBXGHSCESA-N", "inchi": "InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1/i1D2,2D2,3D2,4D2", "smiles": "[2H]C1([2H])C([C@@H](CC#N)n2cc(-c3ncnc4[nH]ccc34)cn2)C([2H])([2H])C([2H])([2H])C1([2H])[2H]" }, { "compound_id": 2127082, "pref_name": "JNJ-38877605", "inchikey": "JRWCBEOAFGHNNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13F2N7/c1-27-11-13(10-23-27)16-6-7-17-24-25-18(28(17)26-16)19(20,21)14-4-5-15-12(9-14)3-2-8-22-15/h2-11H,1H3", "smiles": "Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1" }, { "compound_id": 2123787, "pref_name": "EDARAVONE", "inchikey": "QELUYTUMUWHWMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3", "smiles": "CC1=NN(c2ccccc2)C(=O)C1" }, { "compound_id": 2321097, "pref_name": "GALICAFTOR", "inchikey": "QVDYQHXNAQHIKH-TZIWHRDSSA-N", "inchi": "InChI=1S/C28H21F4NO7/c29-26(30)37-17-6-7-18-19(13-21(38-22(18)12-17)14-1-3-15(4-2-14)24(34)35)33-25(36)27(9-10-27)16-5-8-20-23(11-16)40-28(31,32)39-20/h1-8,11-12,19,21,26H,9-10,13H2,(H,33,36)(H,34,35)/t19-,21-/m1/s1", "smiles": "O=C(O)c1ccc([C@H]2C[C@@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c3ccc(OC(F)F)cc3O2)cc1" }, { "compound_id": 2127994, "pref_name": "RALURIDINE", "inchikey": "WKVDSZYIGHLONN-RRKCRQDMSA-N", "inchi": "InChI=1S/C9H10ClFN2O4/c10-4-2-13(9(16)12-8(4)15)7-1-5(11)6(3-14)17-7/h2,5-7,14H,1,3H2,(H,12,15,16)/t5-,6+,7+/m0/s1", "smiles": "O=c1[nH]c(=O)n([C@H]2C[C@H](F)[C@@H](CO)O2)cc1Cl" }, { "compound_id": 2124356, "pref_name": "IOTROLAN", "inchikey": "XUHXFSYUBXNTHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H48I6N6O18/c1-48(32-28(40)22(34(64)44-12(4-50)16(58)8-54)26(38)23(29(32)41)35(65)45-13(5-51)17(59)9-55)20(62)3-21(63)49(2)33-30(42)24(36(66)46-14(6-52)18(60)10-56)27(39)25(31(33)43)37(67)47-15(7-53)19(61)11-57/h12-19,50-61H,3-11H2,1-2H3,(H,44,64)(H,45,65)(H,46,66)(H,47,67)", "smiles": "CN(C(=O)CC(=O)N(C)c1c(I)c(C(=O)NC(CO)C(O)CO)c(I)c(C(=O)NC(CO)C(O)CO)c1I)c1c(I)c(C(=O)NC(CO)C(O)CO)c(I)c(C(=O)NC(CO)C(O)CO)c1I" }, { "compound_id": 2321474, "pref_name": "DIETHYLTOLUAMIDE", "inchikey": "MMOXZBCLCQITDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3", "smiles": "CCN(CC)C(=O)c1cccc(C)c1" }, { "compound_id": 2125477, "pref_name": "TOBRAMYCIN SULFATE", "inchikey": "NZKFUBQRAWPZJP-BXKLGIMVSA-N", "inchi": "InChI=1S/2C18H37N5O9.5H2O4S/c2*19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18;5*1-5(2,3)4/h2*5-18,24-28H,1-4,19-23H2;5*(H2,1,2,3,4)/t2*5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+;;;;;/m00...../s1", "smiles": "NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O.NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O" }, { "compound_id": 2127472, "pref_name": "NAFTOPIDIL", "inchikey": "HRRBJVNMSRJFHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N2O3/c1-28-24-11-5-4-10-22(24)26-15-13-25(14-16-26)17-20(27)18-29-23-12-6-8-19-7-2-3-9-21(19)23/h2-12,20,27H,13-18H2,1H3", "smiles": "COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1" }, { "compound_id": 2123017, "pref_name": "AMPICILLIN SODIUM", "inchikey": "KLOHDWPABZXLGI-YWUHCJSESA-M", "inchi": "InChI=1S/C16H19N3O4S.Na/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);/q;+1/p-1/t9-,10-,11+,14-;/m1./s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+]" }, { "compound_id": 2319952, "pref_name": "TAVILERMIDE", "inchikey": "DVJXNXPFYJIACK-ULQDDVLXSA-N", "inchi": "InChI=1S/C24H32N6O11/c25-9-2-1-3-15-23(37)29-17(22(36)26-12-20(33)34)8-10-41-18-6-4-13(30(39)40)11-14(18)21(35)27-16(24(38)28-15)5-7-19(31)32/h4,6,11,15-17H,1-3,5,7-10,12,25H2,(H,26,36)(H,27,35)(H,28,38)(H,29,37)(H,31,32)(H,33,34)/t15-,16-,17-/m0/s1", "smiles": "NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])ccc2OCC[C@@H](C(=O)NCC(=O)O)NC1=O" }, { "compound_id": 2137938, "pref_name": "1,4-DIHYDROXYALPRAZOLAM", "inchikey": "WRWQGLJVKHCNMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClN4O2/c18-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)19-17(24)16-21-20-14(9-23)22(13)16/h1-8,17,23-24H,9H2", "smiles": "OCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2O" }, { "compound_id": 2127861, "pref_name": "PL-3994", "inchikey": "HSHVZRILAMZYHY-WXSGKXQHSA-N", "inchi": "InChI=1S/C82H127N27O20S2/c1-6-9-11-15-25-62(112)98-59-41-130-131-42-60(76(126)104-56(34-47-26-28-49(111)29-27-47)79(129)109-39-57(66(83)116)105-77(127)61(109)24-18-32-93-82(88)89)107-74(124)58(40-110)106-78(128)65(44(4)8-3)108-70(120)52(23-17-31-92-81(86)87)100-73(123)55(36-64(114)115)103-69(119)51(21-10-7-2)99-68(118)50(22-16-30-91-80(84)85)97-63(113)38-94-67(117)45(5)96-71(121)53(33-46-19-13-12-14-20-46)101-72(122)54(102-75(59)125)35-48-37-90-43-95-48/h12-14,19-20,26-29,37,43-45,50-61,65,110-111H,6-11,15-18,21-25,30-36,38-42H2,1-5H3,(H2,83,116)(H,90,95)(H,94,117)(H,96,121)(H,97,113)(H,98,112)(H,99,118)(H,100,123)(H,101,122)(H,102,125)(H,103,119)(H,104,126)(H,105,127)(H,106,128)(H,107,124)(H,108,120)(H,114,115)(H4,84,85,91)(H4,86,87,92)(H4,88,89,93)/t44-,45+,50-,51+,52-,53-,54-,55-,56-,57+,58-,59+,60-,61-,65-/m0/s1", "smiles": "CCCCCCC(=O)N[C@@H]1CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2C[C@H](C(N)=O)NC(=O)[C@@H]2CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCCC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O" }, { "compound_id": 2137665, "pref_name": "BETA HYDROXY ACID OF LOVASTATIN", "inchikey": "QLJODMDSTUBWDW-BXMDZJJMSA-N", "inchi": "InChI=1S/C24H38O6/c1-5-15(3)24(29)30-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-18(25)12-19(26)13-22(27)28/h6-7,10,14-16,18-21,23,25-26H,5,8-9,11-13H2,1-4H3,(H,27,28)/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1", "smiles": "CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21" }, { "compound_id": 2322442, "pref_name": "ALBACONAZOLE", "inchikey": "UHIXWHUVLCAJQL-MPBGBICISA-N", "inchi": "InChI=1S/C20H16ClF2N5O2/c1-12(28-11-25-18-6-13(21)2-4-15(18)19(28)29)20(30,8-27-10-24-9-26-27)16-5-3-14(22)7-17(16)23/h2-7,9-12,30H,8H2,1H3/t12-,20-/m1/s1", "smiles": "C[C@@H](n1cnc2cc(Cl)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F" }, { "compound_id": 2323875, "pref_name": "NAFARELIN ACETATE", "inchikey": "FUCZIEGYURIPAY-CFWZQLQRSA-N", "inchi": "InChI=1S/C66H83N17O13.C2H4O2/c1-36(2)26-48(58(89)76-47(16-8-24-71-66(68)69)65(96)83-25-9-17-54(83)64(95)73-33-55(67)86)77-60(91)50(28-39-12-7-11-38-10-3-4-13-43(38)39)79-59(90)49(27-37-18-20-42(85)21-19-37)78-63(94)53(34-84)82-61(92)51(29-40-31-72-45-15-6-5-14-44(40)45)80-62(93)52(30-41-32-70-35-74-41)81-57(88)46-22-23-56(87)75-46;1-2(3)4/h3-7,10-15,18-21,31-32,35-36,46-54,72,84-85H,8-9,16-17,22-30,33-34H2,1-2H3,(H2,67,86)(H,70,74)(H,73,95)(H,75,87)(H,76,89)(H,77,91)(H,78,94)(H,79,90)(H,80,93)(H,81,88)(H,82,92)(H4,68,69,71);1H3,(H,3,4)/t46-,47-,48-,49-,50+,51-,52-,53-,54-;/m0./s1", "smiles": "CC(=O)O.CC(C)C[C@H](NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O" }, { "compound_id": 2128262, "pref_name": "SOTRASTAURIN", "inchikey": "OAVGBZOFDPFGPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22N6O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18/h2-9,14,26H,10-13H2,1H3,(H,29,32,33)", "smiles": "CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1" }, { "compound_id": 2137940, "pref_name": "M1", "inchikey": "NMLYGLCBSFKJFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NO/c14-9-10-4-6-11(7-5-10)12-3-1-2-8-13-12/h1-9H", "smiles": "O=Cc1ccc(-c2ccccn2)cc1" }, { "compound_id": 2125031, "pref_name": "POTASSIUM IODIDE", "inchikey": "NLKNQRATVPKPDG-UHFFFAOYSA-M", "inchi": "InChI=1S/HI.K/h1H;/q;+1/p-1", "smiles": "[I-].[K+]" }, { "compound_id": 2125907, "pref_name": "BAFETINIB", "inchikey": "ZGBAJMQHJDFTQJ-DEOSSOPVSA-N", "inchi": "InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1", "smiles": "Cc1ccc(NC(=O)c2ccc(CN3CC[C@H](N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1" }, { "compound_id": 2324862, "pref_name": "SHP-627", "inchikey": "UIWZIDIJCUEOMT-PKNBQFBNSA-N", "inchi": "InChI=1S/C20H17NO5/c1-3-12-26-17-10-8-14(13-18(17)25-2)9-11-19(22)21-16-7-5-4-6-15(16)20(23)24/h1,4-11,13H,12H2,2H3,(H,21,22)(H,23,24)/b11-9+", "smiles": "C#CCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC" }, { "compound_id": 2137910, "pref_name": "EDDP", "inchikey": "RODQCWPQPPLNGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,16,19H,4,15H2,1-3H3", "smiles": "CCC1N(C)C(C)CC1(c1ccccc1)c1ccccc1" }, { "compound_id": 2128478, "pref_name": "TIRAPAZAMINE", "inchikey": "ORYDPOVDJJZGHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N4O2/c8-7-9-11(13)6-4-2-1-3-5(6)10(7)12/h1-4H,(H2,8,9)", "smiles": "Nc1n[n+]([O-])c2ccccc2[n+]1[O-]" }, { "compound_id": 2124897, "pref_name": "PAROXETINE MESYLATE", "inchikey": "SHIJTGJXUHTGGZ-RVXRQPKJSA-N", "inchi": "InChI=1S/C19H20FNO3.CH4O3S/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18;1-5(2,3)4/h1-6,9,14,17,21H,7-8,10-12H2;1H3,(H,2,3,4)/t14-,17-;/m0./s1", "smiles": "CS(=O)(=O)O.Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1" }, { "compound_id": 2324080, "pref_name": "RABEPRAZOLE SODIUM", "inchikey": "KRCQSTCYZUOBHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N3O3S.Na/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18;/h3-4,6-9H,5,10-12H2,1-2H3;/q-1;+1", "smiles": "COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[n-]2)c1C.[Na+]" }, { "compound_id": 2320785, "pref_name": "TECALCET", "inchikey": "ZVQUCWXZCKWZBP-CQSZACIVSA-N", "inchi": "InChI=1S/C18H22ClNO/c1-14(16-8-5-10-17(13-16)21-2)20-12-6-9-15-7-3-4-11-18(15)19/h3-5,7-8,10-11,13-14,20H,6,9,12H2,1-2H3/t14-/m1/s1", "smiles": "COc1cccc([C@@H](C)NCCCc2ccccc2Cl)c1" }, { "compound_id": 2124145, "pref_name": "HALAZEPAM", "inchikey": "WYCLKVQLVUQKNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12ClF3N2O/c18-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)22-9-15(24)23(14)10-17(19,20)21/h1-8H,9-10H2", "smiles": "O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC(F)(F)F" }, { "compound_id": 2128380, "pref_name": "TAZOBACTAM", "inchikey": "LPQZKKCYTLCDGQ-WEDXCCLWSA-N", "inchi": "InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1", "smiles": "C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O" }, { "compound_id": 2124162, "pref_name": "HEXAMINOLEVULINATE HYDROCHLORIDE", "inchikey": "LZYXPFZBAZTOCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H21NO3.ClH/c1-2-3-4-5-8-15-11(14)7-6-10(13)9-12;/h2-9,12H2,1H3;1H", "smiles": "CCCCCCOC(=O)CCC(=O)CN.Cl" }, { "compound_id": 2125418, "pref_name": "TERAZOSIN HYDROCHLORIDE", "inchikey": "NZMOFYDMGFQZLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25N5O4.ClH.2H2O/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14;;;/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22);1H;2*1H2", "smiles": "COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC.Cl.O.O" }, { "compound_id": 2123340, "pref_name": "CARTEOLOL HYDROCHLORIDE", "inchikey": "FYBXRCFPOTXTJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N2O3.ClH/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13;/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20);1H", "smiles": "CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2.Cl" }, { "compound_id": 2138310, "pref_name": "PROCHLORPERAZINE SULFOXIDE", "inchikey": "AZGYHFQQUZPAFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24ClN3OS/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)26(25)20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3", "smiles": "CN1CCN(CCCN2c3ccccc3[S+]([O-])c3ccc(Cl)cc32)CC1" }, { "compound_id": 2127973, "pref_name": "QUINAGOLIDE", "inchikey": "GDFGTRDCCWFXTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H33N3O3S/c1-4-10-22-14-17(21-27(25,26)23(5-2)6-3)11-16-12-18-15(13-19(16)22)8-7-9-20(18)24/h7-9,16-17,19,21,24H,4-6,10-14H2,1-3H3", "smiles": "CCCN1CC(NS(=O)(=O)N(CC)CC)CC2Cc3c(O)cccc3CC21" }, { "compound_id": 2126401, "pref_name": "DARINAPARSIN", "inchikey": "JGDXFQORBMPJGR-YUMQZZPRSA-N", "inchi": "InChI=1S/C12H22AsN3O6S/c1-13(2)23-6-8(11(20)15-5-10(18)19)16-9(17)4-3-7(14)12(21)22/h7-8H,3-6,14H2,1-2H3,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/t7-,8-/m0/s1", "smiles": "C[As](C)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O" }, { "compound_id": 2125589, "pref_name": "VEMURAFENIB", "inchikey": "GPXBXXGIAQBQNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28)", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F" }, { "compound_id": 2123271, "pref_name": "CALCIFEDIOL", "inchikey": "JWUBBDSIWDLEOM-DTOXIADCSA-N", "inchi": "InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1", "smiles": "C=C1CC[C@H](O)C/C1=C/C=C1\\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O" }, { "compound_id": 2318880, "pref_name": "ACESULFAME POTASSIUM", "inchikey": "WBZFUFAFFUEMEI-UHFFFAOYSA-M", "inchi": "InChI=1S/C4H5NO4S.K/c1-3-2-4(6)5-10(7,8)9-3;/h2H,1H3,(H,5,6);/q;+1/p-1", "smiles": "CC1=CC(=O)[N-]S(=O)(=O)O1.[K+]" }, { "compound_id": 2125946, "pref_name": "BENPERIDOL", "inchikey": "FEBOTPHFXYHVPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)", "smiles": "O=C(CCCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(F)cc1" }, { "compound_id": 2138174, "pref_name": "2-(1-HYDROXYETHYL)-2-METHYLSUCCINIMIDE GLUCURONIDE", "inchikey": "UBLIWLUOIQLNEZ-ATGKHEOOSA-N", "inchi": "InChI=1S/C13H19NO9/c1-13(4-5(15)14-12(13)21)2-3-22-11-8(18)6(16)7(17)9(23-11)10(19)20/h6-9,11,16-18H,2-4H2,1H3,(H,19,20)(H,14,15,21)/t6-,7-,8+,9-,11?,13?/m0/s1", "smiles": "CC1(CCOC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC(=O)NC1=O" }, { "compound_id": 2127349, "pref_name": "METHYLPREDNISOLONE HEMISUCCINATE", "inchikey": "IMBXEJJVJRTNOW-XYMSELFBSA-N", "inchi": "InChI=1S/C26H34O8/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31)/t14-,16-,17-,19-,23+,24-,25-,26-/m0/s1", "smiles": "C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(=O)CCC(=O)O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12" }, { "compound_id": 2127475, "pref_name": "NALFURAFINE HYDROCHLORIDE", "inchikey": "DJSFYNINGIMKAG-FQJQBBMWSA-N", "inchi": "InChI=1S/C28H32N2O5.ClH/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17;/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3;1H/b7-4+;/t20-,22-,26+,27+,28-;/m1./s1", "smiles": "CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl" }, { "compound_id": 2124386, "pref_name": "ISOSORBIDE MONONITRATE", "inchikey": "YWXYYJSYQOXTPL-SLPGGIOYSA-N", "inchi": "InChI=1S/C6H9NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2/t3-,4+,5+,6+/m0/s1", "smiles": "O=[N+]([O-])O[C@@H]1CO[C@@H]2[C@@H](O)CO[C@H]12" }, { "compound_id": 2126275, "pref_name": "CLAZOSENTAN", "inchikey": "LFWCJABOXHSRGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23N9O6S/c1-15-7-8-20(27-14-15)41(36,37)32-24-21(40-19-6-4-3-5-18(19)38-2)25(39-12-11-35)29-22(28-24)16-9-10-26-17(13-16)23-30-33-34-31-23/h3-10,13-14,35H,11-12H2,1-2H3,(H,28,29,32)(H,30,31,33,34)", "smiles": "COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccnc(-c3nn[nH]n3)c2)nc1OCCO" }, { "compound_id": 2319916, "pref_name": "XIPAMIDE", "inchikey": "MTZBBNMLMNBNJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15ClN2O4S/c1-8-4-3-5-9(2)14(8)18-15(20)10-6-13(23(17,21)22)11(16)7-12(10)19/h3-7,19H,1-2H3,(H,18,20)(H2,17,21,22)", "smiles": "Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O" }, { "compound_id": 2320671, "pref_name": "DOXYLAMINE", "inchikey": "HCFDWZZGGLSKEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3", "smiles": "CN(C)CCOC(C)(c1ccccc1)c1ccccn1" }, { "compound_id": 2126139, "pref_name": "CARBIMAZOLE", "inchikey": "CFOYWRHIYXMDOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2O2S/c1-3-11-7(10)9-5-4-8(2)6(9)12/h4-5H,3H2,1-2H3", "smiles": "CCOC(=O)n1ccn(C)c1=S" }, { "compound_id": 2124096, "pref_name": "GEMIFLOXACIN MESYLATE", "inchikey": "JIYMVSQRGZEYAX-CWUUNJJBSA-N", "inchi": "InChI=1S/C18H20FN5O4.CH4O3S/c1-28-22-14-8-23(6-9(14)5-20)17-13(19)4-11-15(25)12(18(26)27)7-24(10-2-3-10)16(11)21-17;1-5(2,3)4/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27);1H3,(H,2,3,4)/b22-14+;", "smiles": "CO/N=C1\\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN.CS(=O)(=O)O" }, { "compound_id": 2324935, "pref_name": "ROPSACITINIB", "inchikey": "XPLZTJWZDBFWDE-OYOVHJISSA-N", "inchi": "InChI=1S/C20H17N9/c1-27-11-15(9-24-27)17-13-28-18(2-5-23-28)19(26-17)16-10-25-29(12-16)20(3-4-21)6-14(7-20)8-22/h2,5,9-14H,3,6-7H2,1H3/t14-,20-", "smiles": "Cn1cc(-c2cn3nccc3c(-c3cnn([C@]4(CC#N)C[C@@H](C#N)C4)c3)n2)cn1" }, { "compound_id": 2127225, "pref_name": "LIXIVAPTAN", "inchikey": "PPHTXRNHTVLQED-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H21ClFN3O2/c1-17-8-9-19(29)13-23(17)26(33)30-20-10-11-22(24(28)14-20)27(34)32-16-21-6-4-12-31(21)15-18-5-2-3-7-25(18)32/h2-14H,15-16H2,1H3,(H,30,33)", "smiles": "Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1" }, { "compound_id": 2126414, "pref_name": "DELAFLOXACIN", "inchikey": "DYDCPNMLZGFQTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12ClF3N4O4/c19-12-13-7(1-9(20)14(12)25-3-6(27)4-25)15(28)8(18(29)30)5-26(13)17-11(22)2-10(21)16(23)24-17/h1-2,5-6,27H,3-4H2,(H2,23,24)(H,29,30)", "smiles": "Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F" }, { "compound_id": 2124583, "pref_name": "MEPENZOLATE BROMIDE", "inchikey": "JRRNZNSGDSFFIR-UHFFFAOYSA-M", "inchi": "InChI=1S/C21H26NO3.BrH/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18;/h3-8,10-13,19,24H,9,14-16H2,1-2H3;1H/q+1;/p-1", "smiles": "C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-]" }, { "compound_id": 2127917, "pref_name": "PROCARBAZINE", "inchikey": "CPTBDICYNRMXFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16)", "smiles": "CNNCc1ccc(C(=O)NC(C)C)cc1" }, { "compound_id": 2124095, "pref_name": "GEMFIBROZIL", "inchikey": "HEMJJKBWTPKOJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)", "smiles": "Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1" }, { "compound_id": 2128599, "pref_name": "UPROLESELAN", "inchikey": "LYSYOXNOOPBOSC-NGSKMYNLSA-N", "inchi": "InChI=1S/C60H109N3O27/c1-5-44-38-45(39-46(55(44)90-60-54(70)53(69)51(67)41(2)86-60)88-59-50(63-42(3)65)56(52(68)48(40-64)89-59)87-47(58(72)73)37-43-9-7-6-8-10-43)57(71)62-13-12-61-49(66)11-14-75-17-18-77-21-22-79-25-26-81-29-30-83-33-34-85-36-35-84-32-31-82-28-27-80-24-23-78-20-19-76-16-15-74-4/h41,43-48,50-56,59-60,64,67-70H,5-40H2,1-4H3,(H,61,66)(H,62,71)(H,63,65)(H,72,73)/t41-,44-,45+,46+,47-,48+,50+,51+,52-,53+,54-,55+,56+,59+,60-/m0/s1", "smiles": "CC[C@H]1C[C@@H](C(=O)NCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)O)[C@H]2NC(C)=O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O" }, { "compound_id": 2128421, "pref_name": "TENOXICAM", "inchikey": "LZNWYQJJBLGYLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18)", "smiles": "CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O" }, { "compound_id": 2137932, "pref_name": "5 ALPHA,3 BETA-TETRAHYDRONORETHINDRONE GLUCURONIDE CONJUGATE", "inchikey": "PBDWQQNKJZGOEK-QAMGPUOTSA-N", "inchi": "InChI=1S/C26H38O8/c1-3-26(32)11-9-18-17-6-4-13-12-14(5-7-15(13)16(17)8-10-25(18,26)2)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h1,13-22,24,27-29,32H,4-12H2,2H3,(H,30,31)/t13-,14-,15-,16+,17+,18-,19-,20-,21+,22-,24?,25-,26-/m0/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@H]4[C@H]3CC[C@@]21C" }, { "compound_id": 2127433, "pref_name": "MORINIDAZOLE", "inchikey": "GAZGHCHCYRSPIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N4O4/c1-9-12-6-11(15(17)18)14(9)8-10(16)7-13-2-4-19-5-3-13/h6,10,16H,2-5,7-8H2,1H3", "smiles": "Cc1ncc([N+](=O)[O-])n1CC(O)CN1CCOCC1" }, { "compound_id": 2319891, "pref_name": "ETIOPURPURIN", "inchikey": "RISACXCZQWMDFI-JQNIQGEJSA-N", "inchi": "InChI=1S/C37H44N4O2/c1-10-23-19(6)29-17-33-25(12-3)21(8)34(40-33)26-15-27(36(42)43-14-5)37(13-4)22(9)30(41-35(26)37)18-32-24(11-2)20(7)28(39-32)16-31(23)38-29/h15-18,22,38,40H,10-14H2,1-9H3/b28-16-,29-17-,30-18-,31-16-,32-18-,33-17-,34-26-", "smiles": "CCOC(=O)C1=Cc2c3nc(cc4nc(cc5[nH]c(cc6[nH]c2c(C)c6CC)c(C)c5CC)C(C)=C4CC)C(C)C13CC" }, { "compound_id": 2320646, "pref_name": "METHYLPROMAZINE", "inchikey": "ZZHLYYDVIOPZBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3", "smiles": "CC(CN(C)C)CN1c2ccccc2Sc2ccccc21" }, { "compound_id": 2319246, "pref_name": "ARTEROLANE", "inchikey": "ZNEZSLAXOUSCDT-KDJJSNTDSA-N", "inchi": "InChI=1S/C22H36N2O4.C7H8O3S/c1-20(2,23)13-24-19(25)12-14-3-5-21(6-4-14)26-22(28-27-21)17-8-15-7-16(10-17)11-18(22)9-15;1-6-2-4-7(5-3-6)11(8,9)10/h14-18H,3-13,23H2,1-2H3,(H,24,25);2-5H,1H3,(H,8,9,10)/t14-,15?,16?,17?,18?,21+,22-;", "smiles": "CC(C)(N)CNC(=O)C[C@H]1CC[C@]2(CC1)OO[C@]1(O2)C2CC3CC(C2)CC1C3.Cc1ccc(S(=O)(=O)O)cc1" }, { "compound_id": 2125141, "pref_name": "RESCINNAMINE", "inchikey": "SZLZWPPUNLXJEA-QEGASFHISA-N", "inchi": "InChI=1S/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/b10-7+/t20-,24+,26-,29-,31+,34+/m1/s1", "smiles": "COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC" }, { "compound_id": 2322300, "pref_name": "LANDIPIRDINE", "inchikey": "MTTHRRVVGMPYQG-ZDUSSCGKSA-N", "inchi": "InChI=1S/C18H19FN2O3S/c19-14-5-2-6-15(10-14)25(23,24)16-7-8-17-12(9-16)3-1-4-13(17)11-21-18(20)22/h2,5-10,13H,1,3-4,11H2,(H3,20,21,22)/t13-/m0/s1", "smiles": "NC(=O)NC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21" }, { "compound_id": 2321369, "pref_name": "TISOPURINE", "inchikey": "PYAOPMWCFSVFOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4N4S/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)", "smiles": "Sc1[nH]cnc2nncc1-2" }, { "compound_id": 2128358, "pref_name": "TANDUTINIB", "inchikey": "UXXQOJXBIDBUAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H42N6O4/c1-23(2)41-25-10-8-24(9-11-25)34-31(38)37-17-15-36(16-18-37)30-26-20-28(39-3)29(21-27(26)32-22-33-30)40-19-7-14-35-12-5-4-6-13-35/h8-11,20-23H,4-7,12-19H2,1-3H3,(H,34,38)", "smiles": "COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1" }, { "compound_id": 2137907, "pref_name": "CBIO-GLUCURONIDE", "inchikey": "CTTBHMCHOSMGAE-UNLLLRGISA-N", "inchi": "InChI=1S/C13H12ClNO8/c14-4-1-2-5-6(3-4)23-15-11(5)22-13-9(18)7(16)8(17)10(21-13)12(19)20/h1-3,7-10,13,16-18H,(H,19,20)/t7-,8-,9+,10-,13-/m0/s1", "smiles": "O=C(O)[C@H]1O[C@@H](Oc2noc3cc(Cl)ccc23)[C@H](O)[C@@H](O)[C@@H]1O" }, { "compound_id": 2321777, "pref_name": "SAFOTIBANT", "inchikey": "AMTQCENHQIDBHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H34N4O5S/c1-18-14-22(33-5)15-19(2)24(18)35(31,32)29(4)12-13-34-17-23(30)28(3)16-20-6-8-21(9-7-20)25-26-10-11-27-25/h6-9,14-15H,10-13,16-17H2,1-5H3,(H,26,27)", "smiles": "COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)Cc2ccc(C3=NCCN3)cc2)c(C)c1" }, { "compound_id": 2322161, "pref_name": "DOXYCYCLINE FOSFATEX", "inchikey": "CJYQQUPRURWLOW-YDLUHMIOSA-M", "inchi": "InChI=1S/C22H24N2O8.Na.4HO3P/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;;4*1-4(2)3/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);;4*(H,1,2,3)/q;+1;;;;/p-1/t7-,10+,14+,15-,17-,22-;;;;;/m0...../s1", "smiles": "C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.O=P(=O)O.O=P(=O)O.O=P(=O)O.O=P(=O)[O-].[Na+]" }, { "compound_id": 2127695, "pref_name": "PARECOXIB SODIUM", "inchikey": "HQPVVKXJNZEAFW-UHFFFAOYSA-M", "inchi": "InChI=1S/C19H18N2O4S.Na/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15;/h4-12H,3H2,1-2H3,(H,21,22);/q;+1/p-1", "smiles": "CCC(=O)[N-]S(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1.[Na+]" }, { "compound_id": 2128200, "pref_name": "SILIBININ", "inchikey": "SEBFKMXJBCUCAI-DBMPWETRSA-N", "inchi": "InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20?,23-,24?,25+/m0/s1", "smiles": "COc1cc(C2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3OC2CO)ccc1O" }, { "compound_id": 2123343, "pref_name": "CASPOFUNGIN ACETATE", "inchikey": "OGUJBRYAAJYXQP-LLXMLGLCSA-N", "inchi": "InChI=1S/C52H88N10O15.2C2H4O2/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72;2*1-2(3)4/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75);2*1H3,(H,3,4)/t28?,29?,30-,33-,34+,35+,36-,37+,38-,40+,41+,42+,43+,44+,45+,46+;;/m1../s1", "smiles": "CC(=O)O.CC(=O)O.CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O" }, { "compound_id": 2324901, "pref_name": "RODUCITABINE", "inchikey": "QLLGKCJUPWYJON-HLTSFMKQSA-N", "inchi": "InChI=1S/C10H12FN3O4/c11-6-4(3-15)8(16)9(17)7(6)14-2-1-5(12)13-10(14)18/h1-2,7-9,15-17H,3H2,(H2,12,13,18)/t7-,8-,9+/m1/s1", "smiles": "Nc1ccn([C@@H]2C(F)=C(CO)[C@@H](O)[C@H]2O)c(=O)n1" }, { "compound_id": 2324685, "pref_name": "ASN007", "inchikey": "PWHIUQBBGPGFFV-GOSISDBHSA-N", "inchi": "InChI=1S/C22H25ClFN7O2/c1-13-10-26-22(28-17-2-4-33-5-3-17)30-20(13)31-11-19(27-12-31)21(32)29-18(9-25)14-6-15(23)8-16(24)7-14/h6-8,10-12,17-18H,2-5,9,25H2,1H3,(H,29,32)(H,26,28,30)/t18-/m1/s1", "smiles": "Cc1cnc(NC2CCOCC2)nc1-n1cnc(C(=O)N[C@H](CN)c2cc(F)cc(Cl)c2)c1" }, { "compound_id": 2124615, "pref_name": "METHAMPHETAMINE HYDROCHLORIDE", "inchikey": "TWXDDNPPQUTEOV-FVGYRXGTSA-N", "inchi": "InChI=1S/C10H15N.ClH/c1-9(11-2)8-10-6-4-3-5-7-10;/h3-7,9,11H,8H2,1-2H3;1H/t9-;/m0./s1", "smiles": "CN[C@@H](C)Cc1ccccc1.Cl" }, { "compound_id": 2323927, "pref_name": "EPTIFIBATIDE", "inchikey": "CZKPOZZJODAYPZ-LROMGURASA-N", "inchi": "InChI=1S/C35H49N11O9S2/c36-30(51)25-18-57-56-13-10-27(47)42-22(8-3-4-11-39-35(37)38)31(52)41-17-28(48)43-23(15-29(49)50)32(53)44-24(14-19-16-40-21-7-2-1-6-20(19)21)34(55)46-12-5-9-26(46)33(54)45-25/h1-2,6-7,16,22-26,40H,3-5,8-15,17-18H2,(H2,36,51)(H,41,52)(H,42,47)(H,43,48)(H,44,53)(H,45,54)(H,49,50)(H4,37,38,39)/t22-,23-,24-,25-,26-/m0/s1", "smiles": "N=C(N)NCCCC[C@@H]1NC(=O)CCSSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O" }, { "compound_id": 2138263, "pref_name": "5 ALPHA,3 ALPHA-TETRAHYDRONORETHINDRONE GLUCURONIDE CONJUGATE", "inchikey": "PBDWQQNKJZGOEK-DSVZEAQISA-N", "inchi": "InChI=1S/C26H38O8/c1-3-26(32)11-9-18-17-6-4-13-12-14(5-7-15(13)16(17)8-10-25(18,26)2)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h1,13-22,24,27-29,32H,4-12H2,2H3,(H,30,31)/t13-,14+,15-,16+,17+,18-,19-,20-,21+,22-,24?,25-,26-/m0/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@H]4[C@H]3CC[C@@]21C" }, { "compound_id": 2322047, "pref_name": "DEXTROAMPHETAMINE ADIPATE", "inchikey": "OFCJKOOVFDGTLY-QRPNPIFTSA-N", "inchi": "InChI=1S/C9H13N.C6H10O4/c1-8(10)7-9-5-3-2-4-6-9;7-5(8)3-1-2-4-6(9)10/h2-6,8H,7,10H2,1H3;1-4H2,(H,7,8)(H,9,10)/t8-;/m0./s1", "smiles": "C[C@H](N)Cc1ccccc1.O=C(O)CCCCC(=O)O" }, { "compound_id": 2320475, "pref_name": "IMARADENANT", "inchikey": "NCWQLHHDGDXIJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClFN5/c1-8-6-10(7-12(16)19-8)14-13(20-15(18)22-21-14)9-2-4-11(17)5-3-9/h2-7H,1H3,(H2,18,20,22)", "smiles": "Cc1cc(-c2nnc(N)nc2-c2ccc(F)cc2)cc(Cl)n1" }, { "compound_id": 2125431, "pref_name": "TESTOSTERONE ENANTHATE", "inchikey": "VOCBWIIFXDYGNZ-IXKNJLPQSA-N", "inchi": "InChI=1S/C26H40O3/c1-4-5-6-7-8-24(28)29-23-12-11-21-20-10-9-18-17-19(27)13-15-25(18,2)22(20)14-16-26(21,23)3/h17,20-23H,4-16H2,1-3H3/t20-,21-,22-,23-,25-,26-/m0/s1", "smiles": "CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C" }, { "compound_id": 2125108, "pref_name": "QUINESTROL", "inchikey": "PWZUUYSISTUNDW-VAFBSOEGSA-N", "inchi": "InChI=1S/C25H32O2/c1-3-25(26)15-13-23-22-10-8-17-16-19(27-18-6-4-5-7-18)9-11-20(17)21(22)12-14-24(23,25)2/h1,9,11,16,18,21-23,26H,4-8,10,12-15H2,2H3/t21-,22-,23+,24+,25+/m1/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@@]21C" }, { "compound_id": 2321153, "pref_name": "POLDINE", "inchikey": "CQRKVVAGMJJJSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(22)16-25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1", "smiles": "C[N+]1(C)CCCC1COC(=O)C(O)(c1ccccc1)c1ccccc1" }, { "compound_id": 2125780, "pref_name": "AMONAFIDE L-MALATE", "inchikey": "JNZBHHQBPHSOMU-WNQIDUERSA-N", "inchi": "InChI=1S/C16H17N3O2.C4H6O5/c1-18(2)6-7-19-15(20)12-5-3-4-10-8-11(17)9-13(14(10)12)16(19)21;5-2(4(8)9)1-3(6)7/h3-5,8-9H,6-7,17H2,1-2H3;2,5H,1H2,(H,6,7)(H,8,9)/t;2-/m.0/s1", "smiles": "CN(C)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O.O=C(O)C[C@H](O)C(=O)O" }, { "compound_id": 2138208, "pref_name": "CYCLOSPORINE_M13", "inchikey": "MKDBJZSSZKCAQL-AKQVMVHGSA-N", "inchi": "InChI=1S/C61H109N11O13/c1-24-26-27-38(13)50(74)49-54(78)65-41(25-2)56(80)67(18)32-46(73)64-42(28-33(3)4)52(76)66-47(36(9)10)59(83)68(19)43(29-34(5)6)53(77)62-39(14)51(75)63-40(15)55(79)70(21)45(31-61(16,17)85)58(82)69(20)44(30-35(7)8)57(81)71(22)48(37(11)12)60(84)72(49)23/h24,26,33-45,47-50,74,85H,25,27-32H2,1-23H3,(H,62,77)(H,63,75)(H,64,73)(H,65,78)(H,66,76)/b26-24+/t38-,39+,40-,41+,42+,43+,44+,45+,47+,48+,49+,50-/m1/s1", "smiles": "C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)(C)O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C" }, { "compound_id": 2137955, "pref_name": "6-EPIPRAVASTATIN", "inchikey": "TUZYXOIXSAXUGO-PZSHMICQSA-N", "inchi": "InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17-,18+,19-,20-,22-/m0/s1", "smiles": "CC[C@H](C)C(=O)O[C@H]1C[C@@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21" }, { "compound_id": 2124406, "pref_name": "KETOROLAC TROMETHAMINE", "inchikey": "BWHLPLXXIDYSNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO3.C4H11NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13;5-4(1-6,2-7)3-8/h1-7,11H,8-9H2,(H,18,19);6-8H,1-3,5H2", "smiles": "NC(CO)(CO)CO.O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O" }, { "compound_id": 2320054, "pref_name": "MMV-390048", "inchikey": "RTJQABCNNLMCJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14F3N3O2S/c1-27(25,26)14-5-2-11(3-6-14)13-8-15(17(22)24-10-13)12-4-7-16(23-9-12)18(19,20)21/h2-10H,1H3,(H2,22,24)", "smiles": "CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)nc3)c2)cc1" }, { "compound_id": 2128005, "pref_name": "REBASTINIB", "inchikey": "WVXNSAVVKYZVOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H28FN7O3/c1-30(2,3)26-17-27(38(37-26)19-7-9-23-18(14-19)6-5-12-33-23)36-29(40)35-24-10-8-20(15-22(24)31)41-21-11-13-34-25(16-21)28(39)32-4/h5-17H,1-4H3,(H,32,39)(H2,35,36,40)", "smiles": "CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1" }, { "compound_id": 2321593, "pref_name": "GS-9667", "inchikey": "IZRXENCTXNMAMI-DIJFLQFKSA-N", "inchi": "InChI=1S/C21H24FN5O4S/c22-11-4-1-2-7-15(11)32-8-14-17(29)18(30)21(31-14)27-10-25-16-19(23-9-24-20(16)27)26-12-5-3-6-13(12)28/h1-2,4,7,9-10,12-14,17-18,21,28-30H,3,5-6,8H2,(H,23,24,26)/t12-,13-,14-,17-,18-,21-/m1/s1", "smiles": "O[C@@H]1[C@@H](CSc2ccccc2F)O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4O)ncnc32)[C@@H]1O" }, { "compound_id": 2320436, "pref_name": "RABUSERTIB", "inchikey": "SYYBDNPGDKKJDU-ZDUSSCGKSA-N", "inchi": "InChI=1S/C18H22BrN5O3/c1-11-5-16(27-10-13-8-20-3-4-26-13)15(6-14(11)19)23-18(25)24-17-9-21-12(2)7-22-17/h5-7,9,13,20H,3-4,8,10H2,1-2H3,(H2,22,23,24,25)/t13-/m0/s1", "smiles": "Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1" }, { "compound_id": 2320040, "pref_name": "BESIGLIPTIN TOSYLATE", "inchikey": "VBMNNLBIPDGFBS-XGXURLCGSA-N", "inchi": "InChI=1S/C18H28FN5O2.C7H8O3S/c1-18(21-8-16(25)24-11-14(19)4-15(24)7-20)5-12-9-23(10-13(12)6-18)17(26)22(2)3;1-6-2-4-7(5-3-6)11(8,9)10/h12-15,21H,4-6,8-11H2,1-3H3;2-5H,1H3,(H,8,9,10)/t12-,13+,14-,15-,18+;/m0./s1", "smiles": "CN(C)C(=O)N1C[C@H]2C[C@](C)(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)C[C@H]2C1.Cc1ccc(S(=O)(=O)O)cc1" }, { "compound_id": 2318588, "pref_name": "BENZHYDROCODONE HYDROCHLORIDE", "inchikey": "VVCUIDHKAHHSAN-JJHQWJQCSA-N", "inchi": "InChI=1S/C25H25NO4.ClH/c1-26-13-12-25-17-9-11-20(29-24(27)15-6-4-3-5-7-15)23(25)30-22-19(28-2)10-8-16(21(22)25)14-18(17)26;/h3-8,10-11,17-18,23H,9,12-14H2,1-2H3;1H/t17-,18-,23+,25+;/m1./s1", "smiles": "COc1ccc2c3c1O[C@H]1C(OC(=O)c4ccccc4)=CC[C@@H]4[C@@H](C2)N(C)CC[C@@]341.Cl" }, { "compound_id": 2125934, "pref_name": "BELORANIB", "inchikey": "ZEZFKUBILQRZCK-MJSCXXSSSA-N", "inchi": "InChI=1S/C29H41NO6/c1-20(2)7-13-24-28(3,36-24)27-26(32-6)23(15-16-29(27)19-34-29)35-25(31)14-10-21-8-11-22(12-9-21)33-18-17-30(4)5/h7-12,14,23-24,26-27H,13,15-19H2,1-6H3/b14-10+/t23-,24-,26-,27-,28+,29+/m1/s1", "smiles": "CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)/C=C/c1ccc(OCCN(C)C)cc1)CO2" }, { "compound_id": 2324931, "pref_name": "DS-1001A", "inchikey": "BOOMBLZEOHXPPX-BQYQJAHWSA-N", "inchi": "InChI=1S/C25H18Cl3FN2O4/c1-12-11-31(17-6-4-5-13(19(12)17)7-8-18(32)33)24(34)21-22(30-35-23(21)25(2,3)29)20-15(27)9-14(26)10-16(20)28/h4-11H,1-3H3,(H,32,33)/b8-7+", "smiles": "Cc1cn(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)noc2C(C)(C)F)c2cccc(/C=C/C(=O)O)c12" }, { "compound_id": 2125519, "pref_name": "TRICHLORMETHIAZIDE", "inchikey": "LMJSLTNSBFUCMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)", "smiles": "NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O" }, { "compound_id": 2124242, "pref_name": "IBUTILIDE FUMARATE", "inchikey": "PCIOHQNIRPWFMV-WXXKFALUSA-N", "inchi": "InChI=1S/2C20H36N2O3S.C4H4O4/c2*1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25;5-3(6)1-2-4(7)8/h2*12-15,20-21,23H,4-11,16-17H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+", "smiles": "CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1.CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1.O=C(O)/C=C/C(=O)O" }, { "compound_id": 2138307, "pref_name": "4-(4-CHLOROPHENYL)-1-[4-(4-FLUOROPHENYL)-4-OXOBUTYL]-1,2,3,6-TETRAHYDROPYRIDINE", "inchikey": "ZNOLNAPJKOYTHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21ClFNO/c22-19-7-3-16(4-8-19)17-11-14-24(15-12-17)13-1-2-21(25)18-5-9-20(23)10-6-18/h3-11H,1-2,12-15H2", "smiles": "O=C(CCCN1CC=C(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1" }, { "compound_id": 2320444, "pref_name": "OXYPHENONIUM", "inchikey": "GFRUPHOKLBPHTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H34NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3/q+1", "smiles": "CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1" }, { "compound_id": 2128226, "pref_name": "SODIUM ASCORBATE", "inchikey": "PPASLZSBLFJQEF-RXSVEWSESA-M", "inchi": "InChI=1S/C6H8O6.Na/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,7-10H,1H2;/q;+1/p-1/t2-,5+;/m0./s1", "smiles": "O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O.[Na+]" }, { "compound_id": 2321548, "pref_name": "CYCLIZINE HYDROCHLORIDE", "inchikey": "UKPBEPCQTDRZSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2.ClH/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17;/h2-11,18H,12-15H2,1H3;1H", "smiles": "CN1CCN(C(c2ccccc2)c2ccccc2)CC1.Cl" }, { "compound_id": 2124509, "pref_name": "LOMUSTINE", "inchikey": "GQYIWUVLTXOXAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16ClN3O2/c10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14)", "smiles": "O=NN(CCCl)C(=O)NC1CCCCC1" }, { "compound_id": 2322175, "pref_name": "TRV-120027", "inchikey": "XIEWFECSPPTVQN-KMIMAYJXSA-N", "inchi": "InChI=1S/C43H67N13O10/c1-7-24(4)35(40(63)53-31(19-27-20-47-22-49-27)41(64)56-17-9-11-32(56)38(61)50-25(5)42(65)66)55-37(60)30(18-26-12-14-28(57)15-13-26)52-39(62)34(23(2)3)54-36(59)29(51-33(58)21-46-6)10-8-16-48-43(44)45/h12-15,20,22-25,29-32,34-35,46,57H,7-11,16-19,21H2,1-6H3,(H,47,49)(H,50,61)(H,51,58)(H,52,62)(H,53,63)(H,54,59)(H,55,60)(H,65,66)(H4,44,45,48)/t24-,25+,29-,30-,31-,32-,34-,35-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O" }, { "compound_id": 2127102, "pref_name": "KISSPEPTIN-10", "inchikey": "RITKWYDZSSQNJI-INXYWQKQSA-N", "inchi": "InChI=1S/C63H83N17O14/c1-34(2)24-45(58(90)74-43(18-11-23-70-63(68)69)57(89)75-44(54(67)86)26-35-12-5-3-6-13-35)73-53(85)32-72-56(88)46(27-36-14-7-4-8-15-36)77-62(94)50(33-81)80-61(93)49(30-52(66)84)79-59(91)47(28-38-31-71-42-17-10-9-16-40(38)42)78-60(92)48(29-51(65)83)76-55(87)41(64)25-37-19-21-39(82)22-20-37/h3-10,12-17,19-22,31,34,41,43-50,71,81-82H,11,18,23-30,32-33,64H2,1-2H3,(H2,65,83)(H2,66,84)(H2,67,86)(H,72,88)(H,73,85)(H,74,90)(H,75,89)(H,76,87)(H,77,94)(H,78,92)(H,79,91)(H,80,93)(H4,68,69,70)/t41-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1", "smiles": "CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O" }, { "compound_id": 2324039, "pref_name": "AZD-3043", "inchikey": "QPUVKSKJCNGSGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H29NO5/c1-5-11-24-19(22)13-15-9-10-16(17(12-15)23-8-4)25-14-18(21)20(6-2)7-3/h9-10,12H,5-8,11,13-14H2,1-4H3", "smiles": "CCCOC(=O)Cc1ccc(OCC(=O)N(CC)CC)c(OCC)c1" }, { "compound_id": 2128258, "pref_name": "SORIVUDINE", "inchikey": "GCQYYIHYQMVWLT-HQNLTJAPSA-N", "inchi": "InChI=1S/C11H13BrN2O6/c12-2-1-5-3-14(11(19)13-9(5)18)10-8(17)7(16)6(4-15)20-10/h1-3,6-8,10,15-17H,4H2,(H,13,18,19)/b2-1+/t6-,7-,8+,10-/m1/s1", "smiles": "O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1/C=C/Br" }, { "compound_id": 2124603, "pref_name": "METARAMINOL BITARTRATE", "inchikey": "VENXSELNXQXCNT-YDYUUSCQSA-N", "inchi": "InChI=1S/C9H13NO2.C4H6O6/c1-6(10)9(12)7-3-2-4-8(11)5-7;5-1(3(7)8)2(6)4(9)10/h2-6,9,11-12H,10H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t6-,9-;/m0./s1", "smiles": "C[C@H](N)[C@H](O)c1cccc(O)c1.O=C(O)C(O)C(O)C(=O)O" }, { "compound_id": 2124965, "pref_name": "PHENPROCOUMON", "inchikey": "QNDUUBVQYBBRBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,20H,2H2,1H3", "smiles": "CCC(c1ccccc1)c1c(O)oc2ccccc2c1=O" }, { "compound_id": 2124266, "pref_name": "INDINAVIR SULFATE", "inchikey": "NUBQKPWHXMGDLP-BDEHJDMKSA-N", "inchi": "InChI=1S/C36H47N5O4.H2O4S/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43;1-5(2,3)4/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45);(H2,1,2,3,4)/t28-,29+,31+,32-,33+;/m1./s1", "smiles": "CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O=S(=O)(O)O" }, { "compound_id": 2321840, "pref_name": "TRIMETHOPRIM SULFATE", "inchikey": "UILMMYFRNCCPLK-UHFFFAOYSA-N", "inchi": "InChI=1S/2C14H18N4O3.H2O4S/c2*1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15;1-5(2,3)4/h2*5-7H,4H2,1-3H3,(H4,15,16,17,18);(H2,1,2,3,4)", "smiles": "COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.O=S(=O)(O)O" }, { "compound_id": 2137797, "pref_name": "M5", "inchikey": "XZBPUXNKKKMWON-INIZCTEOSA-N", "inchi": "InChI=1S/C17H18N2O3S/c1-12(20)19-16(17(21)22)11-23-10-13-5-7-14(8-6-13)15-4-2-3-9-18-15/h2-9,16H,10-11H2,1H3,(H,19,20)(H,21,22)/t16-/m0/s1", "smiles": "CC(=O)N[C@@H](CSCc1ccc(-c2ccccn2)cc1)C(=O)O" }, { "compound_id": 2127247, "pref_name": "LOSMAPIMOD", "inchikey": "KKYABQBFGDZVNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26FN3O2/c1-13-17(9-15(10-18(13)23)21(28)26-16-6-7-16)19-8-5-14(11-24-19)20(27)25-12-22(2,3)4/h5,8-11,16H,6-7,12H2,1-4H3,(H,25,27)(H,26,28)", "smiles": "Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cn1" }, { "compound_id": 2320972, "pref_name": "AFELETECAN", "inchikey": "SLOJCSGNHWIKIG-JNYZSSQASA-N", "inchi": "InChI=1S/C45H49N7O11S/c1-6-45(30-17-33-35-25(15-24-9-7-8-10-31(24)49-35)19-52(33)40(56)29(30)20-60-43(45)58)63-41(57)34(22(2)3)51-39(55)32(16-27-18-46-21-47-27)50-44(64)48-26-11-13-28(14-12-26)62-42-37(54)38(59-5)36(53)23(4)61-42/h7-15,17-18,21-23,32,34,36-38,42,53-54H,6,16,19-20H2,1-5H3,(H,46,47)(H,51,55)(H2,48,50,64)/t23-,32-,34-,36+,37-,38+,42+,45-/m0/s1", "smiles": "CC[C@@]1(OC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]cn2)NC(=S)Nc2ccc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]3O)cc2)C(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1" }, { "compound_id": 2125308, "pref_name": "STREPTOZOCIN", "inchikey": "ZSJLQEPLLKMAKR-YDEIVXIUSA-N", "inchi": "InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7?/m1/s1", "smiles": "CN(N=O)C(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O" }, { "compound_id": 2125406, "pref_name": "TELITHROMYCIN", "inchikey": "LJVAJPDWBABPEJ-PNUFFHFMSA-N", "inchi": "InChI=1S/C43H65N5O10/c1-12-33-43(8)37(48(41(53)58-43)19-14-13-18-47-23-31(45-24-47)30-16-15-17-44-22-30)27(4)34(49)25(2)21-42(7,54-11)38(28(5)35(50)29(6)39(52)56-33)57-40-36(51)32(46(9)10)20-26(3)55-40/h15-17,22-29,32-33,36-38,40,51H,12-14,18-21H2,1-11H3/t25-,26-,27+,28+,29-,32+,33-,36-,37-,38-,40+,42-,43-/m1/s1", "smiles": "CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C" }, { "compound_id": 2125215, "pref_name": "SECRETIN", "inchikey": "OWMZNFCDEHGFEP-NFBCVYDUSA-N", "inchi": "InChI=1S/C130H220N44O40/c1-60(2)43-81(120(208)173-100(66(13)14)103(134)191)153-95(183)54-149-106(194)77(31-35-92(132)180)159-116(204)84(46-63(7)8)166-118(206)85(47-64(9)10)164-111(199)75(29-23-41-146-129(139)140)155-113(201)79(32-36-93(133)181)160-117(205)83(45-62(5)6)162-110(198)73(27-21-39-144-127(135)136)154-104(192)67(15)152-94(182)53-148-107(195)78(33-37-97(185)186)158-109(197)74(28-22-40-145-128(137)138)156-115(203)82(44-61(3)4)163-112(200)76(30-24-42-147-130(141)142)157-122(210)90(57-176)170-119(207)86(48-65(11)12)165-114(202)80(34-38-98(187)188)161-123(211)91(58-177)171-126(214)102(69(17)179)174-121(209)87(49-70-25-19-18-20-26-70)168-125(213)101(68(16)178)172-96(184)55-150-108(196)88(51-99(189)190)167-124(212)89(56-175)169-105(193)72(131)50-71-52-143-59-151-71/h18-20,25-26,52,59-69,72-91,100-102,175-179H,21-24,27-51,53-58,131H2,1-17H3,(H2,132,180)(H2,133,181)(H2,134,191)(H,143,151)(H,148,195)(H,149,194)(H,150,196)(H,152,182)(H,153,183)(H,154,192)(H,155,201)(H,156,203)(H,157,210)(H,158,197)(H,159,204)(H,160,205)(H,161,211)(H,162,198)(H,163,200)(H,164,199)(H,165,202)(H,166,206)(H,167,212)(H,168,213)(H,169,193)(H,170,207)(H,171,214)(H,172,184)(H,173,208)(H,174,209)(H,185,186)(H,187,188)(H,189,190)(H4,135,136,144)(H4,137,138,145)(H4,139,140,146)(H4,141,142,147)/t67-,68+,69+,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,100-,101-,102-/m0/s1", "smiles": "CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@H](C(N)=O)C(C)C" }, { "compound_id": 2137979, "pref_name": "P-CHLOROBENZENESULFONYLUREA", "inchikey": "AZEPYUPSYWCRBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClN2O3S/c8-5-1-3-6(4-2-5)14(12,13)10-7(9)11/h1-4H,(H3,9,10,11)", "smiles": "NC(=O)NS(=O)(=O)c1ccc(Cl)cc1" }, { "compound_id": 2133279, "pref_name": "AZD1981", "inchikey": "JWYIGNODXSRKGP-UHFFFAOYSA-N", "inchi": 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2138312, "pref_name": "OLANZAPINE_4'-N-GLUCURONIDE METABOLITE", "inchikey": "AVDLUALFBAOEQY-MSLBUUDASA-O", "inchi": "InChI=1S/C23H28N4O7S/c1-12-11-13-20(24-14-5-3-4-6-15(14)25-21(13)35-12)26-7-9-27(2,10-8-26)34-23-18(30)16(28)17(29)19(33-23)22(31)32/h3-6,11,16-19,23,28-30H,7-10H2,1-2H3,(H-,24,25,31,32)/p+1/t16-,17-,18+,19-,23?/m0/s1", "smiles": "Cc1cc2c(s1)Nc1ccccc1N=C2N1CC[N+](C)(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC1" }, { "compound_id": 2319116, "pref_name": "PF-00562271", "inchikey": "MZDKLVOWGIOKTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20F3N7O3S/c1-31(35(2,33)34)19-12(4-3-7-25-19)10-26-18-15(21(22,23)24)11-27-20(30-18)28-14-5-6-16-13(8-14)9-17(32)29-16/h3-8,11H,9-10H2,1-2H3,(H,29,32)(H2,26,27,28,30)", "smiles": "CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O" }, { "compound_id": 2320416, "pref_name": "VAPITADINE", "inchikey": "VQWGYPVNVICKFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N4O/c18-15(22)14-11-20-16-17(6-8-19-9-7-17)13-4-2-1-3-12(13)5-10-21(14)16/h1-4,11,19H,5-10H2,(H2,18,22)", "smiles": "NC(=O)c1cnc2n1CCc1ccccc1C21CCNCC1" }, { "compound_id": 2137631, "pref_name": "N-GLUCURONIDE MEPROBAMATE", "inchikey": "JJNJNGDGGZSOLF-DQYDNALCSA-N", "inchi": "InChI=1S/C15H26N2O10/c1-3-4-15(2,5-25-13(16)23)6-26-14(24)17-11-9(20)7(18)8(19)10(27-11)12(21)22/h7-11,18-20H,3-6H2,1-2H3,(H2,16,23)(H,17,24)(H,21,22)/t7-,8-,9+,10-,11+,15?/m0/s1", "smiles": "CCCC(C)(COC(N)=O)COC(=O)N[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O" }, { "compound_id": 2127571, "pref_name": "NOX-100", "inchikey": "IBVJFULICYLKCE-BDVNFPICSA-N", "inchi": "InChI=1S/C8H17NO5S2/c1-9(8(15)16)2-4(11)6(13)7(14)5(12)3-10/h4-7,10-14H,2-3H2,1H3,(H,15,16)/t4-,5+,6+,7+/m0/s1", "smiles": "CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=S)S" }, { "compound_id": 2322457, "pref_name": "LETAXABAN", "inchikey": "GEHAEMCVKDPMKO-HXUWFJFHSA-N", "inchi": "InChI=1S/C22H26ClN3O5S/c23-17-4-2-16-13-19(5-3-15(16)12-17)32(30,31)14-20(27)21(28)25-10-6-18(7-11-25)26-9-1-8-24-22(26)29/h2-5,12-13,18,20,27H,1,6-11,14H2,(H,24,29)/t20-/m1/s1", "smiles": "O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCNC2=O)CC1" }, { "compound_id": 2124857, "pref_name": "OXTRIPHYLLINE", "inchikey": "RLANKEDHRWMNRO-UHFFFAOYSA-M", "inchi": "InChI=1S/C7H8N4O2.C5H14NO/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-6(2,3)4-5-7/h3H,1-2H3,(H,8,9,12);7H,4-5H2,1-3H3/q;+1/p-1", "smiles": "C[N+](C)(C)CCO.Cn1c(=O)c2[n-]cnc2n(C)c1=O" }, { "compound_id": 2323862, "pref_name": "BEROTRALSTAT HYDROCHLORIDE", "inchikey": "XFZLBLTUANGZBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H26F4N6O.2ClH/c31-24-10-9-22(28(37-17-18-7-8-18)21-5-1-3-19(11-21)15-35)13-25(24)38-29(41)26-14-27(30(32,33)34)39-40(26)23-6-2-4-20(12-23)16-36;;/h1-6,9-14,18,28,37H,7-8,16-17,36H2,(H,38,41);2*1H", "smiles": "Cl.Cl.N#Cc1cccc(C(NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1" }, { "compound_id": 2320745, "pref_name": "IDRAPARINUX", "inchikey": "AJBMORBNKXNZSF-SXFYKSCTSA-N", "inchi": "InChI=1S/C38H64O49S7/c1-64-15-12(9-72-88(43,44)45)76-35(27(68-5)18(15)65-2)80-21-19(66-3)28(69-6)37(82-25(21)32(39)40)79-17-14(11-74-90(49,50)51)77-38(31(87-94(61,62)63)24(17)85-92(55,56)57)81-22-20(67-4)29(70-7)36(83-26(22)33(41)42)78-16-13(10-73-89(46,47)48)75-34(71-8)30(86-93(58,59)60)23(16)84-91(52,53)54/h12-31,34-38H,9-11H2,1-8H3,(H,39,40)(H,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)/t12-,13-,14-,15-,16-,17-,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-,29-,30-,31-,34+,35-,36+,37-,38-/m1/s1", "smiles": "CO[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[C@H]2O[C@@H](C(=O)O)[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O[C@H]5O[C@H](COS(=O)(=O)O)[C@@H](OC)[C@H](OC)[C@H]5OC)[C@H](OC)[C@H]4OC)[C@H](OS(=O)(=O)O)[C@H]3OS(=O)(=O)O)[C@H](OC)[C@H]2OC)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O" }, { "compound_id": 2123265, "pref_name": "CABAZITAXEL", "inchikey": "BMQGVNUXMIRLCK-OAGWZNDDSA-N", "inchi": "InChI=1S/C45H57NO14/c1-24-28(57-39(51)33(48)32(26-17-13-11-14-18-26)46-40(52)60-41(3,4)5)22-45(53)37(58-38(50)27-19-15-12-16-20-27)35-43(8,36(49)34(55-10)31(24)42(45,6)7)29(54-9)21-30-44(35,23-56-30)59-25(2)47/h11-20,28-30,32-35,37,48,53H,21-23H2,1-10H3,(H,46,52)/t28-,29-,30+,32-,33+,34+,35-,37-,43+,44-,45+/m0/s1", "smiles": "CO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C([C@@H](OC)C(=O)[C@]12C)C3(C)C" }, { "compound_id": 2138119, "pref_name": "3'-HYDROXY-DICLOFENAC", "inchikey": "HYPJZSYXUWYJDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11Cl2NO3/c15-9-5-6-11(18)13(16)14(9)17-10-4-2-1-3-8(10)7-12(19)20/h1-6,17-18H,7H2,(H,19,20)", "smiles": "O=C(O)Cc1ccccc1Nc1c(Cl)ccc(O)c1Cl" }, { "compound_id": 2322174, "pref_name": "AMBUTONIUM BROMIDE", "inchikey": "VTAGVKVPFBOVRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26N2O.BrH/c1-4-22(2,3)16-15-20(19(21)23,17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14H,4,15-16H2,1-3H3,(H-,21,23);1H", "smiles": "CC[N+](C)(C)CCC(C(N)=O)(c1ccccc1)c1ccccc1.[Br-]" }, { "compound_id": 2319896, "pref_name": "DAPORINAD", "inchikey": "KPBNHDGDUADAGP-VAWYXSNFSA-N", "inchi": "InChI=1S/C24H29N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-12,15,19-20H,4-5,7,13-14,16-18H2,(H,26,28)/b12-11+", "smiles": "O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1" }, { "compound_id": 2127309, "pref_name": "MECHLORETHAMINE", "inchikey": "HAWPXGHAZFHHAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3", "smiles": "CN(CCCl)CCCl" }, { "compound_id": 2132136, "pref_name": "TOLUIDINE BLUE O", "inchikey": "GEDVVYWLPUPJJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N3S.ClH/c1-9-6-13-15(8-11(9)16)19-14-7-10(18(2)3)4-5-12(14)17-13;/h4-8,16H,1-3H3;1H", "smiles": "Cc1cc2nc3ccc(=[N+](C)C)cc-3sc2cc1N.[Cl-]" }, { "compound_id": 2127129, "pref_name": "LADARIXIN", "inchikey": "DDLPYOCJHQSVSZ-SSDOTTSWSA-N", "inchi": "InChI=1S/C11H12F3NO6S2/c1-7(10(16)15-22(2,17)18)8-3-5-9(6-4-8)21-23(19,20)11(12,13)14/h3-7H,1-2H3,(H,15,16)/t7-/m1/s1", "smiles": "C[C@@H](C(=O)NS(C)(=O)=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1" }, { "compound_id": 2126487, "pref_name": "DIRUCOTIDE", "inchikey": "RCTCWZRPYFBGLQ-KVBIMOIYSA-N", "inchi": "InChI=1S/C92H141N25O26/c1-11-48(8)72(88(139)112-71(47(6)7)87(138)114-73(49(9)118)90(141)117-36-22-29-63(117)83(134)104-56(28-20-34-100-92(97)98)78(129)115-74(50(10)119)91(142)143)113-82(133)61(41-65(95)120)107-76(127)55(27-18-19-33-93)103-79(130)58(37-51-23-14-12-15-24-51)105-80(131)59(38-52-25-16-13-17-26-52)106-81(132)60(39-53-43-99-44-101-53)108-85(136)69(45(2)3)111-86(137)70(46(4)5)110-84(135)64-30-21-35-116(64)89(140)62(42-66(96)121)109-77(128)57(31-32-67(122)123)102-75(126)54(94)40-68(124)125/h12-17,23-26,43-50,54-64,69-74,118-119H,11,18-22,27-42,93-94H2,1-10H3,(H2,95,120)(H2,96,121)(H,99,101)(H,102,126)(H,103,130)(H,104,134)(H,105,131)(H,106,132)(H,107,127)(H,108,136)(H,109,128)(H,110,135)(H,111,137)(H,112,139)(H,113,133)(H,114,138)(H,115,129)(H,122,123)(H,124,125)(H,142,143)(H4,97,98,100)/t48-,49+,50+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-,72+,73-,74-/m0/s1", "smiles": "CC[C@H](C)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C" }, { "compound_id": 2319753, "pref_name": "IMIGLITAZAR", "inchikey": "ULVDFHLHKNJICZ-QCWLDUFUSA-N", "inchi": "InChI=1S/C28H26N2O5/c1-20-26(29-28(35-20)23-10-6-3-7-11-23)19-33-24-14-12-21(13-15-24)18-34-30-25(16-17-27(31)32)22-8-4-2-5-9-22/h2-15H,16-19H2,1H3,(H,31,32)/b30-25+", "smiles": "Cc1oc(-c2ccccc2)nc1COc1ccc(CO/N=C(\\CCC(=O)O)c2ccccc2)cc1" }, { "compound_id": 2125628, "pref_name": "ZIPRASIDONE MESYLATE", "inchikey": "WLQZEFFFIUHSJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21ClN4OS.CH4O3S.3H2O/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21;1-5(2,3)4;;;/h1-4,11,13H,5-10,12H2,(H,23,27);1H3,(H,2,3,4);3*1H2", "smiles": "CS(=O)(=O)O.O.O.O.O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1" }, { "compound_id": 2126118, "pref_name": "CALCIUM GLYCEROPHOSPHATE", "inchikey": "IWIRHXNCFWGFJE-UHFFFAOYSA-L", "inchi": "InChI=1S/C3H9O6P.Ca/c4-1-3(5)2-9-10(6,7)8;/h3-5H,1-2H2,(H2,6,7,8);/q;+2/p-2", "smiles": "O=P([O-])([O-])OCC(O)CO.[Ca+2]" }, { "compound_id": 2322303, "pref_name": "NARONAPRIDE", "inchikey": "VGDDOIZXGFJDRC-VJTSUQJLSA-N", "inchi": "InChI=1S/C27H41ClN4O5/c1-35-23-15-21(29)20(28)14-19(23)27(34)30-22-9-13-31(17-25(22)36-2)10-5-3-4-6-26(33)37-24-16-32-11-7-18(24)8-12-32/h14-15,18,22,24-25H,3-13,16-17,29H2,1-2H3,(H,30,34)/t22-,24+,25+/m1/s1", "smiles": "COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCCCC(=O)O[C@H]2CN3CCC2CC3)C[C@@H]1OC" }, { "compound_id": 2127490, "pref_name": "NAVEGLITAZAR", "inchikey": "OKJHGOPITGTTIM-DEOSSOPVSA-N", "inchi": "InChI=1S/C25H26O6/c1-28-24(25(26)27)18-19-8-10-20(11-9-19)29-16-5-17-30-21-12-14-23(15-13-21)31-22-6-3-2-4-7-22/h2-4,6-15,24H,5,16-18H2,1H3,(H,26,27)/t24-/m0/s1", "smiles": "CO[C@@H](Cc1ccc(OCCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O" }, { "compound_id": 2123619, "pref_name": "DESERPIDINE", "inchikey": "CVBMAZKKCSYWQR-WCGOZPBSSA-N", "inchi": "InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1", "smiles": "COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC" }, { "compound_id": 2124662, "pref_name": "METRIZAMIDE", "inchikey": "BAQCROVBDNBEEB-KSDLJXBFSA-N", "inchi": "InChI=1S/C18H22I3N3O8/c1-5(26)22-12-9(19)8(10(20)14(11(12)21)24(3)6(2)27)17(30)23-13-16(29)15(28)7(4-25)32-18(13)31/h7,13,15-16,18,25,28-29,31H,4H2,1-3H3,(H,22,26)(H,23,30)/t7-,13-,15-,16-,18+/m1/s1", "smiles": "CC(=O)Nc1c(I)c(C(=O)N[C@H]2[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)c(I)c(N(C)C(C)=O)c1I" }, { "compound_id": 2318760, "pref_name": "NGX-267", "inchikey": "PHOZOHFUXHPOCK-QMMMGPOBSA-N", "inchi": "InChI=1S/C10H18N2OS/c1-3-8-9(13)11-10(14-8)4-6-12(2)7-5-10/h8H,3-7H2,1-2H3,(H,11,13)/t8-/m0/s1", "smiles": "CC[C@@H]1SC2(CCN(C)CC2)NC1=O" }, { "compound_id": 2124069, "pref_name": "GABAPENTIN ENACARBIL", "inchikey": "TZDUHAJSIBHXDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H27NO6/c1-11(2)14(20)22-12(3)23-15(21)17-10-16(9-13(18)19)7-5-4-6-8-16/h11-12H,4-10H2,1-3H3,(H,17,21)(H,18,19)", "smiles": "CC(OC(=O)NCC1(CC(=O)O)CCCCC1)OC(=O)C(C)C" }, { "compound_id": 2137987, "pref_name": "ERYTHROHYDROBUPROPION", "inchikey": "NDPTTXIBLSWNSF-SKDRFNHKSA-N", "inchi": "InChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3/t9-,12+/m1/s1", "smiles": "C[C@@H](NC(C)(C)C)[C@H](O)c1cccc(Cl)c1" }, { "compound_id": 2320577, "pref_name": "MIBAMPATOR", "inchikey": "ULRDYYKSPCRXAJ-KRWDZBQOSA-N", "inchi": "InChI=1S/C21H30N2O4S2/c1-16(2)29(26,27)23-15-17(3)19-9-11-21(12-10-19)20-7-5-18(6-8-20)13-14-22-28(4,24)25/h5-12,16-17,22-23H,13-15H2,1-4H3/t17-/m0/s1", "smiles": "CC(C)S(=O)(=O)NC[C@H](C)c1ccc(-c2ccc(CCNS(C)(=O)=O)cc2)cc1" }, { "compound_id": 2322426, "pref_name": "DCFPYL", "inchikey": "OLWVRJUNLXQDSP-RYUDHWBXSA-N", "inchi": "InChI=1S/C18H23FN4O8/c19-13-6-4-10(9-21-13)15(26)20-8-2-1-3-11(16(27)28)22-18(31)23-12(17(29)30)5-7-14(24)25/h4,6,9,11-12H,1-3,5,7-8H2,(H,20,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/t11-,12-/m0/s1", "smiles": "O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(F)nc1)C(=O)O)C(=O)O" }, { "compound_id": 2321438, "pref_name": "LEVOMEPROMAZINE MALEATE", "inchikey": "IFLZPECPTYCEBR-VIEYUMQNSA-N", "inchi": "InChI=1S/C19H24N2OS.C4H4O4/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21;5-3(6)1-2-4(7)8/h5-11,14H,12-13H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-;/m1./s1", "smiles": "COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2.O=C(O)/C=C\\C(=O)O" }, { "compound_id": 2127976, "pref_name": "QUINIDINE", "inchikey": "LOUPRKONTZGTKE-LHHVKLHASA-N", "inchi": "InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1", "smiles": "C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12" }, { "compound_id": 2318644, "pref_name": "METHYLINOSITOL", "inchikey": "DSCFFEYYQKSRSV-KLJZZCKASA-N", "inchi": "InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5-,6+,7+/m0/s1", "smiles": "CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O" }, { "compound_id": 2125915, "pref_name": "BAMBUTEROL", "inchikey": "ANZXOIAKUNOVQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3", "smiles": "CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC(C)(C)C)c1" }, { "compound_id": 2318756, "pref_name": "VGX-1027", "inchikey": "MUFJHYRCIHHATF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO3/c13-11(14)7-9-6-10(12-15-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)", "smiles": "O=C(O)CC1CC(c2ccccc2)=NO1" }, { "compound_id": 2125586, "pref_name": "VECURONIUM BROMIDE", "inchikey": "VEPSYABRBFXYIB-PWXDFCLTSA-M", "inchi": "InChI=1S/C34H57N2O4.BrH/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36;/h25-32H,6-22H2,1-5H3;1H/q+1;/p-1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-;/m0./s1", "smiles": "CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1.[Br-]" }, { "compound_id": 2319432, "pref_name": "BGT-226", "inchikey": "BMMXYEBLEBULND-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H25F3N6O2/c1-35-24-16-33-22-6-3-17(18-4-8-25(39-2)34-15-18)13-20(22)26(24)37(27(35)38)19-5-7-23(21(14-19)28(29,30)31)36-11-9-32-10-12-36/h3-8,13-16,32H,9-12H2,1-2H3", "smiles": "COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c(=O)n4C)cn1" }, { "compound_id": 2125755, "pref_name": "ALVESPIMYCIN HYDROCHLORIDE", "inchikey": "DFSYBWLNYPEFJK-IHLRWNDRSA-N", "inchi": "InChI=1S/C32H48N4O8.ClH/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8;/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40);1H/b11-9-,19-10+,21-16+;/t18-,20+,25+,26+,28-,30+;/m1./s1", "smiles": "CO[C@H]1/C=C\\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\\C)[C@@H]1OC(N)=O)C2=O.Cl" }, { "compound_id": 2123937, "pref_name": "ETHOXZOLAMIDE", "inchikey": "OUZWUKMCLIBBOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O3S2/c1-2-14-6-3-4-7-8(5-6)15-9(11-7)16(10,12)13/h3-5H,2H2,1H3,(H2,10,12,13)", "smiles": "CCOc1ccc2nc(S(N)(=O)=O)sc2c1" }, { "compound_id": 2128511, "pref_name": "TP-1287", "inchikey": "YRNFLVUMZIRYKY-BLLLJJGKSA-N", "inchi": "InChI=1S/C21H21ClNO8P/c1-23-7-6-12(16(26)10-23)19-18(31-32(27,28)29)9-15(25)20-14(24)8-17(30-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,16,25-26H,6-7,10H2,1H3,(H2,27,28,29)/t12-,16+/m0/s1", "smiles": "CN1CC[C@H](c2c(OP(=O)(O)O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1" }, { "compound_id": 2323712, "pref_name": "GRAPIPRANT", "inchikey": "HZVLFTCYCLXTGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29N5O3S/c1-5-24-29-25-19(4)28-18(3)16-23(25)31(24)21-10-8-20(9-11-21)14-15-27-26(32)30-35(33,34)22-12-6-17(2)7-13-22/h6-13,16H,5,14-15H2,1-4H3,(H2,27,30,32)", "smiles": "CCc1nc2c(C)nc(C)cc2n1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1" }, { "compound_id": 2321399, "pref_name": "SNX 5422", "inchikey": "AVDSOVJPJZVBTC-CTYIDZIISA-N", "inchi": "InChI=1S/C25H30F3N5O4/c1-24(2)10-18-21(19(34)11-24)22(25(26,27)28)32-33(18)14-5-8-16(23(30)36)17(9-14)31-13-3-6-15(7-4-13)37-20(35)12-29/h5,8-9,13,15,31H,3-4,6-7,10-12,29H2,1-2H3,(H2,30,36)/t13-,15-", "smiles": "CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CC[C@H](OC(=O)CN)CC4)c3)c2C1" }, { "compound_id": 2138249, "pref_name": "(S)-7-O-WARFARIN GLUCURONIDE", "inchikey": "HGQPQZDYDCOEEI-HSVNRGSNSA-N", "inchi": "InChI=1S/C25H24O11/c1-11(26)9-15(12-5-3-2-4-6-12)17-18(27)14-8-7-13(10-16(14)35-24(17)33)34-25-21(30)19(28)20(29)22(36-25)23(31)32/h2-8,10,15,19-22,25,27-30H,9H2,1H3,(H,31,32)/t15-,19-,20-,21+,22-,25?/m0/s1", "smiles": "CC(=O)C[C@@H](c1ccccc1)c1c(O)c2ccc(OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2oc1=O" }, { "compound_id": 2123382, "pref_name": "CEPHALOTHIN SODIUM", "inchikey": "VUFGUVLLDPOSBC-XRZFDKQNSA-M", "inchi": "InChI=1S/C16H16N2O6S2.Na/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10;/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23);/q;+1/p-1/t12-,15-;/m1./s1", "smiles": "CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1.[Na+]" }, { "compound_id": 2320672, "pref_name": "TARIBAVIRIN HYDROCHLORIDE", "inchikey": "PIGYMBULXKLTCJ-UHSSARMYSA-N", "inchi": "InChI=1S/C8H13N5O4.ClH/c9-6(10)7-11-2-13(12-7)8-5(16)4(15)3(1-14)17-8;/h2-5,8,14-16H,1H2,(H3,9,10);1H/t3-,4-,5-,8-;/m1./s1", "smiles": "Cl.N=C(N)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1" }, { "compound_id": 2127013, "pref_name": "INDINAVIR", "inchikey": "CBVCZFGXHXORBI-PXQQMZJSSA-N", "inchi": "InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1", "smiles": "CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O" }, { "compound_id": 2138050, "pref_name": "N2,N2,N4,N6-TETRAMETHYLMELAMINE", "inchikey": "SXPIROLPYODZEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14N6/c1-8-5-10-6(9-2)12-7(11-5)13(3)4/h1-4H3,(H2,8,9,10,11,12)", "smiles": "CNc1nc(NC)nc(N(C)C)n1" }, { "compound_id": 2323979, "pref_name": "ORNITHINE PHENYLACETATE", "inchikey": "LRSYFEZBIMVWRY-VWMHFEHESA-N", "inchi": "InChI=1S/C8H8O2.C5H12N2O2/c9-8(10)6-7-4-2-1-3-5-7;6-3-1-2-4(7)5(8)9/h1-5H,6H2,(H,9,10);4H,1-3,6-7H2,(H,8,9)/t;4-/m.0/s1", "smiles": "NCCC[C@H](N)C(=O)O.O=C(O)Cc1ccccc1" }, { "compound_id": 2124199, "pref_name": "HYDROCORTAMATE HYDROCHLORIDE", "inchikey": "AKQNAIYKSALPKV-OYHXESGYSA-N", "inchi": "InChI=1S/C27H41NO6.ClH/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4;/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3;1H/t19-,20-,21-,24+,25-,26-,27-;/m0./s1", "smiles": "CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.Cl" }, { "compound_id": 2126696, "pref_name": "FENRETINIDE", "inchikey": "AKJHMTWEGVYYSE-FXILSDISSA-N", "inchi": "InChI=1S/C26H33NO2/c1-19(11-16-24-21(3)10-7-17-26(24,4)5)8-6-9-20(2)18-25(29)27-22-12-14-23(28)15-13-22/h6,8-9,11-16,18,28H,7,10,17H2,1-5H3,(H,27,29)/b9-6+,16-11+,19-8+,20-18+", "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(O)cc2)C(C)(C)CCC1" }, { "compound_id": 2321534, "pref_name": "E-7090", "inchikey": "IBHOLSBDZMIPPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H37N5O6/c1-33-32(40)37-14-10-25-19-29(28(21-27(25)37)42-18-17-41-2)43-26-7-11-34-30(20-26)35-31(39)24-5-3-22(4-6-24)23-8-12-36(13-9-23)15-16-38/h3-7,10-11,14,19-21,23,38H,8-9,12-13,15-18H2,1-2H3,(H,33,40)(H,34,35,39)", "smiles": "CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(C5CCN(CCO)CC5)cc4)c3)c(OCCOC)cc21" }, { "compound_id": 2322050, "pref_name": "NALUZOTAN", "inchikey": "SPWZXWDPAWDKQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H38N4O3S/c1-20(28)25-22-10-7-11-23(18-22)27-16-14-26(15-17-27)13-6-5-12-24-31(29,30)19-21-8-3-2-4-9-21/h7,10-11,18,21,24H,2-6,8-9,12-17,19H2,1H3,(H,25,28)", "smiles": "CC(=O)Nc1cccc(N2CCN(CCCCNS(=O)(=O)CC3CCCCC3)CC2)c1" }, { "compound_id": 2130239, "pref_name": "DILTIAZEM", "inchikey": "HSUGRBWQSSZJOP-RTWAWAEBSA-N", "inchi": "InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1", "smiles": "COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1" }, { "compound_id": 2127019, "pref_name": "INDOXIMOD", "inchikey": "ZADWXFSZEAPBJS-SNVBAGLBSA-N", "inchi": "InChI=1S/C12H14N2O2/c1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)/t10-/m1/s1", "smiles": "Cn1cc(C[C@@H](N)C(=O)O)c2ccccc21" }, { "compound_id": 2124977, "pref_name": "PHENYTOIN SODIUM", "inchikey": "FJPYVLNWWICYDW-UHFFFAOYSA-M", "inchi": "InChI=1S/C15H12N2O2.Na/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12;/h1-10H,(H2,16,17,18,19);/q;+1/p-1", "smiles": "O=C1N=C([O-])NC1(c1ccccc1)c1ccccc1.[Na+]" }, { "compound_id": 2128335, "pref_name": "TAK-915", "inchikey": "AWJSRXUQLSPAOI-CQSZACIVSA-N", "inchi": "InChI=1S/C19H18F4N4O5/c1-30-9-14(10-3-4-15(12(20)5-10)32-19(21,22)23)26-18(29)27-8-16(28)25-13-6-11(31-2)7-24-17(13)27/h3-7,14H,8-9H2,1-2H3,(H,25,28)(H,26,29)/t14-/m1/s1", "smiles": "COC[C@@H](NC(=O)N1CC(=O)Nc2cc(OC)cnc21)c1ccc(OC(F)(F)F)c(F)c1" }, { "compound_id": 2319659, "pref_name": "BEMOTRIZINOL", "inchikey": "XVAMCHGMPYWHNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H49N3O5/c1-6-10-12-26(8-3)24-45-30-18-20-32(34(42)22-30)37-39-36(28-14-16-29(44-5)17-15-28)40-38(41-37)33-21-19-31(23-35(33)43)46-25-27(9-4)13-11-7-2/h14-23,26-27,42-43H,6-13,24-25H2,1-5H3", "smiles": "CCCCC(CC)COc1ccc(-c2nc(-c3ccc(OC)cc3)nc(-c3ccc(OCC(CC)CCCC)cc3O)n2)c(O)c1" }, { "compound_id": 2319210, "pref_name": "DIPIPANONE HYDROCHLORIDE", "inchikey": "DTXPDSQEMZRBBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H31NO.ClH/c1-3-23(26)24(21-13-7-4-8-14-21,22-15-9-5-10-16-22)19-20(2)25-17-11-6-12-18-25;/h4-5,7-10,13-16,20H,3,6,11-12,17-19H2,1-2H3;1H", "smiles": "CCC(=O)C(CC(C)N1CCCCC1)(c1ccccc1)c1ccccc1.Cl" }, { "compound_id": 2319110, "pref_name": "LEVOBUNOLOL", "inchikey": "IXHBTMCLRNMKHZ-LBPRGKRZSA-N", "inchi": "InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/t12-/m0/s1", "smiles": "CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O" }, { "compound_id": 2137762, "pref_name": "METABOLITE M12", "inchikey": "VCFHYFVMIMKBHH-FWEHEUNISA-N", "inchi": "InChI=1S/C32H55N3O7/c1-20(2)24(15-23-11-12-28(41-9)29(16-23)42-14-10-13-40-8)17-26(35-22(5)36)27(37)18-25(21(3)4)30(38)34-19-32(6,7)31(33)39/h11-12,16,20-21,24-27,37H,10,13-15,17-19H2,1-9H3,(H2,33,39)(H,34,38)(H,35,36)/t24-,25-,26-,27-/m0/s1", "smiles": "COCCCOc1cc(C[C@@H](C[C@H](NC(C)=O)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC" }, { "compound_id": 2324444, "pref_name": "MACROGOL", "inchikey": "LYCAIKOWRPUZTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2", "smiles": "OCCO" }, { "compound_id": 2319005, "pref_name": "ST-101", "inchikey": "QZWYXEBIQWJXAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O/c18-14-15(17-8-4-3-7-13(17)16-14)9-11-5-1-2-6-12(11)10-15/h1-8H,9-10H2", "smiles": "O=C1N=C2C=CC=CN2C12Cc1ccccc1C2" }, { "compound_id": 2128529, "pref_name": "TRELAGLIPTIN SUCCINATE", "inchikey": "OGCNTTUPLQTBJI-XFULWGLBSA-N", "inchi": "InChI=1S/C18H20FN5O2.C4H6O4/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20;5-3(6)1-2-4(7)8/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3;1-2H2,(H,5,6)(H,7,8)/t15-;/m1./s1", "smiles": "Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O.O=C(O)CCC(=O)O" }, { "compound_id": 2123676, "pref_name": "DIATRIZOATE MEGLUMINE", "inchikey": "MIKKOBKEXMRYFQ-WZTVWXICSA-N", "inchi": "InChI=1S/C11H9I3N2O4.C7H17NO5/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-2H3,(H,15,17)(H,16,18)(H,19,20);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1", "smiles": "CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO" }, { "compound_id": 2320277, "pref_name": "SODIUM PHOSPHATE P 32", "inchikey": "BNIILDVGGAEEIG-JCIGTKTHSA-L", "inchi": "InChI=1S/2Na.H3O4P/c;;1-5(2,3)4/h;;(H3,1,2,3,4)/q2*+1;/p-2/i;;5+1", "smiles": "O=[32P]([O-])([O-])O.[Na+].[Na+]" }, { "compound_id": 2319900, "pref_name": "PERFLUORO TERT-BUTYLCYCLOHEXANE", "inchikey": "VLTXBOGHSBHSAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10F20/c11-2(1(8(22,23)24,9(25,26)27)10(28,29)30)3(12,13)5(16,17)7(20,21)6(18,19)4(2,14)15", "smiles": "FC(F)(F)C(C(F)(F)F)(C(F)(F)F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F" }, { "compound_id": 2127110, "pref_name": "KX2-361", "inchikey": "CMKKPJNMYLOUCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24FN3O2/c25-21-3-1-2-18(14-21)16-27-24(29)15-22-7-4-20(17-26-22)19-5-8-23(9-6-19)28-10-12-30-13-11-28/h1-9,14,17H,10-13,15-16H2,(H,27,29)", "smiles": "O=C(Cc1ccc(-c2ccc(N3CCOCC3)cc2)cn1)NCc1cccc(F)c1" }, { "compound_id": 2138316, "pref_name": "(2S,3S,4S,5R,6S)-6-(4-(4-FLUORO-2-METHYL-1H-INDOL-5-YLOXY)-5-METHYLPYRROLO[1,2-F][1,2,4]TRIAZIN-6-YLOXY)-3,4,5-TRIHYDROXYTETRAHYDRO-2H-PYRAN-2-CARBOXYLIC ACID", "inchikey": "HWEJTMBUQWUDBA-KSSXRGRSSA-N", "inchi": "InChI=1S/C22H21FN4O8/c1-8-5-10-11(26-8)3-4-12(14(10)23)33-20-15-9(2)13(6-27(15)25-7-24-20)34-22-18(30)16(28)17(29)19(35-22)21(31)32/h3-7,16-19,22,26,28-30H,1-2H3,(H,31,32)/t16-,17-,18+,19-,22+/m0/s1", "smiles": "Cc1cc2c(F)c(Oc3ncnn4cc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)c(C)c34)ccc2[nH]1" }, { "compound_id": 2321984, "pref_name": "AZD-1208", "inchikey": "MCUJKPPARUPFJM-LDADJPATSA-N", "inchi": "InChI=1S/C21H21N3O2S/c22-16-9-5-11-24(13-16)19-15(12-18-20(25)23-21(26)27-18)8-4-10-17(19)14-6-2-1-3-7-14/h1-4,6-8,10,12,16H,5,9,11,13,22H2,(H,23,25,26)/b18-12+", "smiles": "NC1CCCN(c2c(/C=C3/SC(=O)NC3=O)cccc2-c2ccccc2)C1" }, { "compound_id": 2137850, "pref_name": "2-HYDROXYIBUPROFEN", "inchikey": "UJHKVYPPCJBOSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O3/c1-9(12(14)15)11-6-4-10(5-7-11)8-13(2,3)16/h4-7,9,16H,8H2,1-3H3,(H,14,15)", "smiles": "CC(C(=O)O)c1ccc(CC(C)(C)O)cc1" }, { "compound_id": 2324957, "pref_name": "TROTABRESIB", "inchikey": "UWZAJPITKGWMFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21NO4S/c1-22-12-19(16-5-3-4-6-17(16)21(22)23)18-11-15(27(2,24)25)9-10-20(18)26-13-14-7-8-14/h3-6,9-12,14H,7-8,13H2,1-2H3", "smiles": "Cn1cc(-c2cc(S(C)(=O)=O)ccc2OCC2CC2)c2ccccc2c1=O" }, { "compound_id": 2318721, "pref_name": "BRILANESTRANT", "inchikey": "BURHGPHDEVGCEZ-KJGLQBJMSA-N", "inchi": "InChI=1S/C26H20ClFN2O2/c1-2-21(22-10-9-20(28)14-23(22)27)26(18-8-11-24-19(13-18)15-29-30-24)17-6-3-16(4-7-17)5-12-25(31)32/h3-15H,2H2,1H3,(H,29,30)(H,31,32)/b12-5+,26-21+", "smiles": "CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl" }, { "compound_id": 2123994, "pref_name": "FINGOLIMOD", "inchikey": "KKGQTZUTZRNORY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3", "smiles": "CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1" }, { "compound_id": 2126147, "pref_name": "CARFENTANIL", "inchikey": "YDSDEBIZUNNPOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30N2O3/c1-3-22(27)26(21-12-8-5-9-13-21)24(23(28)29-2)15-18-25(19-16-24)17-14-20-10-6-4-7-11-20/h4-13H,3,14-19H2,1-2H3", "smiles": "CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCc2ccccc2)CC1" }, { "compound_id": 2319392, "pref_name": "TOLMETIN", "inchikey": "UPSPUYADGBWSHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)", "smiles": "Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1" }, { "compound_id": 2128021, "pref_name": "REMDESIVIR", "inchikey": "RWWYLEGWBNMMLJ-YSOARWBDSA-N", "inchi": "InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31)/t17-,21+,23+,24+,27-,42-/m0/s1", "smiles": "CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1" }, { "compound_id": 2126680, "pref_name": "FAROPENEM MEDOXOMIL", "inchikey": "JQBKWZPHJOEQAO-DVPVEWDBSA-N", "inchi": "InChI=1S/C17H19NO8S/c1-7(19)11-14(20)18-12(13(27-15(11)18)9-4-3-5-23-9)16(21)24-6-10-8(2)25-17(22)26-10/h7,9,11,15,19H,3-6H2,1-2H3/t7-,9-,11+,15-/m1/s1", "smiles": "Cc1oc(=O)oc1COC(=O)C1=C([C@H]2CCCO2)S[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12" }, { "compound_id": 2138357, "pref_name": "4-OXA-4-(3-PYRIDYL)-BUTANAMIDE", "inchikey": "DJEKVKGYYASXCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O2/c10-9(13)4-3-8(12)7-2-1-5-11-6-7/h1-2,5-6H,3-4H2,(H2,10,13)", "smiles": "NC(=O)CCC(=O)c1cccnc1" }, { "compound_id": 2138169, "pref_name": "(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(2-(DIMETHYLAMINO)-1-HYDROXYETHYLAMINO)-13-HYDROXY-8,14-DIMETHOXY-4,10,12,16-TETRAMETHYL-3,20,22-TRIOXO-2-AZABICYCLO[16.3.1]DOCOSA-1(21),4,6,10,18-PENTAEN-9-YL CARBAMATE", "inchikey": "HFPIRAYJPQBHGB-SMBYFMJGSA-N", "inchi": "InChI=1S/C32H48N4O9/c1-17-12-21-27(35-26(38)16-36(5)6)23(37)15-22(29(21)40)34-31(41)18(2)10-9-11-24(43-7)30(45-32(33)42)20(4)14-19(3)28(39)25(13-17)44-8/h9-11,14-15,17,19,24-26,28,30,35,38-39H,12-13,16H2,1-8H3,(H2,33,42)(H,34,41)/b11-9-,18-10+,20-14+/t17-,19+,24+,25+,26?,28-,30+/m1/s1", "smiles": "CO[C@H]1/C=C\\C=C(/C)C(=O)NC2=CC(=O)C(NC(O)CN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\\C)[C@@H]1OC(N)=O)C2=O" }, { "compound_id": 2324776, "pref_name": "LAZUVAPAGON", "inchikey": "BKHSWGKGWGWMSM-CCLHPLFOSA-N", "inchi": "InChI=1S/C27H32N4O3/c1-18-15-22(31-13-11-19(2)29-31)9-10-23(18)25(33)30-14-12-27(4,26(34)28-20(3)17-32)16-21-7-5-6-8-24(21)30/h5-11,13,15,20,32H,12,14,16-17H2,1-4H3,(H,28,34)/t20-,27+/m0/s1", "smiles": "Cc1ccn(-c2ccc(C(=O)N3CC[C@@](C)(C(=O)N[C@@H](C)CO)Cc4ccccc43)c(C)c2)n1" }, { "compound_id": 2323952, "pref_name": "FOSFOMYCIN SODIUM", "inchikey": "JHXHBFDOOUMZSP-LJUKVTEVSA-M", "inchi": "InChI=1S/C3H7O4P.Na/c1-2-3(7-2)8(4,5)6;/h2-3H,1H3,(H2,4,5,6);/q;+1/p-1/t2-,3+;/m0./s1", "smiles": "C[C@@H]1O[C@@H]1P(=O)([O-])O.[Na+]" }, { "compound_id": 2321123, "pref_name": "EMEPRONIUM BROMIDE", "inchikey": "UVKFSMBPRQBNCH-UHFFFAOYSA-M", "inchi": "InChI=1S/C20H28N.BrH/c1-5-21(3,4)17(2)16-20(18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,17,20H,5,16H2,1-4H3;1H/q+1;/p-1", "smiles": "CC[N+](C)(C)C(C)CC(c1ccccc1)c1ccccc1.[Br-]" }, { "compound_id": 2127437, "pref_name": "MOSAPRIDE", "inchikey": "YPELFRMCRYSPKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25ClFN3O3/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27)", "smiles": "CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1" }, { "compound_id": 2126216, "pref_name": "CETHROMYCIN", "inchikey": "PENDGIOBPJLVBT-ONLVEXIXSA-N", "inchi": "InChI=1S/C42H59N3O10/c1-11-32-42(8)36(44-40(50)55-42)25(4)33(46)23(2)21-41(7,51-18-14-15-28-20-29-16-12-13-17-30(29)43-22-28)37(26(5)34(47)27(6)38(49)53-32)54-39-35(48)31(45(9)10)19-24(3)52-39/h12-17,20,22-27,31-32,35-37,39,48H,11,18-19,21H2,1-10H3,(H,44,50)/b15-14+/t23-,24-,25+,26+,27-,31+,32-,35-,36-,37-,39+,41-,42-/m1/s1", "smiles": "CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]12C" }, { "compound_id": 2324333, "pref_name": "MERESTINIB", "inchikey": "QHADVLVFMKEIIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H22F2N6O3/c1-17-3-9-23(30(40)38(17)22-7-4-20(31)5-8-22)29(39)36-21-6-10-27(25(32)12-21)41-28-11-18-16-35-37(2)26(18)13-24(28)19-14-33-34-15-19/h3-16H,1-2H3,(H,33,34)(H,36,39)", "smiles": "Cc1ccc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cn[nH]c3)c(F)c2)c(=O)n1-c1ccc(F)cc1" }, { "compound_id": 2321586, "pref_name": "GSK-364735", "inchikey": "QWLNINWUBHHOLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18FN3O4/c1-23-14-9-12(8-11-2-4-13(20)5-3-11)10-22-16(14)17(25)15(19(23)27)18(26)21-6-7-24/h2-5,9-10,24-25H,6-8H2,1H3,(H,21,26)", "smiles": "Cn1c(=O)c(C(=O)NCCO)c(O)c2ncc(Cc3ccc(F)cc3)cc21" }, { "compound_id": 2321167, "pref_name": "ASAPIPRANT", "inchikey": "ZMZNWNTZRWXTJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27N3O7S/c1-17(2)34-19-4-6-20(7-5-19)35(30,31)27-12-10-26(11-13-27)18-3-8-21(24-25-9-14-32-24)22(15-18)33-16-23(28)29/h3-9,14-15,17H,10-13,16H2,1-2H3,(H,28,29)", "smiles": "CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc(-c4ncco4)c(OCC(=O)O)c3)CC2)cc1" }, { "compound_id": 2133030, "pref_name": "LITHIUM", "inchikey": "SIAPCJWMELPYOE-UHFFFAOYSA-N", "inchi": "InChI=1S/Li.H", "smiles": "[LiH]" }, { "compound_id": 2319089, "pref_name": "PYRIDOXAL PHOSPHATE", "inchikey": "NGVDGCNFYWLIFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)", "smiles": "Cc1ncc(COP(=O)(O)O)c(C=O)c1O" }, { "compound_id": 2138062, "pref_name": "(2S,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(4-(2-(4-(2-((R)-2-HYDROXY-2-PHENYLETHYLAMINO)ETHYL)PHENYLAMINO)-2-OXOETHYL)THIAZOL-2-YLAMINO)TETRAHYDRO-2H-PYRAN-2-CARBOXYLIC ACID FORMATE", "inchikey": "JJBAOMHNEDLWDN-CELOKBOESA-N", "inchi": "InChI=1S/C27H32N4O8S.CH2O2/c32-19(16-4-2-1-3-5-16)13-28-11-10-15-6-8-17(9-7-15)29-20(33)12-18-14-40-27(30-18)31-25-23(36)21(34)22(35)24(39-25)26(37)38;2-1-3/h1-9,14,19,21-25,28,32,34-36H,10-13H2,(H,29,33)(H,30,31)(H,37,38);1H,(H,2,3)/t19-,21-,22-,23+,24-,25+;/m0./s1", "smiles": "O=C(Cc1csc(N[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)n1)Nc1ccc(CCNC[C@H](O)c2ccccc2)cc1.O=CO" }, { "compound_id": 2137993, "pref_name": "12-HYDROXY SIROLIMUS", "inchikey": "IPSCPJKWFFXCSS-IFUYYDIESA-N", "inchi": "InChI=1S/C51H79NO14/c1-29-16-12-11-13-17-30(2)42(62-8)27-37-26-41(55)35(7)51(61,66-37)48(58)49(59)52-21-15-14-18-38(52)50(60)65-43(32(4)24-36-19-20-39(53)44(25-36)63-9)28-40(54)31(3)23-34(6)46(57)47(64-10)45(56)33(5)22-29/h11-13,16-17,23,29,31-33,35-39,41-44,46-47,53,55,57,61H,14-15,18-22,24-28H2,1-10H3/b13-11+,16-12+,30-17+,34-23+/t29-,31-,32-,33-,35-,36+,37+,38+,39-,41?,42+,43+,44-,46-,47+,51-/m1/s1", "smiles": "CO[C@H]1C[C@@H]2CC(O)[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C" }, { "compound_id": 2127813, "pref_name": "PHENELZINE", "inchikey": "RMUCZJUITONUFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2", "smiles": "NNCCc1ccccc1" }, { "compound_id": 2125748, "pref_name": "ALOVUDINE", "inchikey": "UXCAQJAQSWSNPQ-XLPZGREQSA-N", "inchi": "InChI=1S/C10H13FN2O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1", "smiles": "Cc1cn([C@H]2C[C@H](F)[C@@H](CO)O2)c(=O)[nH]c1=O" }, { "compound_id": 2124027, "pref_name": "FLUPHENAZINE DECANOATE", "inchikey": "VIQCGTZFEYDQMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H44F3N3O2S/c1-2-3-4-5-6-7-8-14-31(39)40-24-23-37-21-19-36(20-22-37)17-11-18-38-27-12-9-10-13-29(27)41-30-16-15-26(25-28(30)38)32(33,34)35/h9-10,12-13,15-16,25H,2-8,11,14,17-24H2,1H3", "smiles": "CCCCCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1" }, { "compound_id": 2127402, "pref_name": "MK-2748", "inchikey": "HMYVZDWJFQOHCD-XEZGQWAWSA-N", "inchi": "InChI=1S/C42H56N6O10S/c1-4-27-23-42(27,38(52)46-59(54,55)41(2)18-19-41)45-35(49)32-22-29-24-48(32)37(51)34(26-12-7-8-13-26)44-40(53)58-33-15-10-14-25(33)11-6-5-9-20-47-36(50)30-17-16-28(56-3)21-31(30)43-39(47)57-29/h4,16-17,21,25-27,29,32-34H,1,5-15,18-20,22-24H2,2-3H3,(H,44,53)(H,45,49)(H,46,52)/t25-,27-,29-,32+,33-,34+,42-/m1/s1", "smiles": "C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@@H]1CCC[C@H]1CCCCCn1c(nc3cc(OC)ccc3c1=O)O2)C(=O)NS(=O)(=O)C1(C)CC1" }, { "compound_id": 2137723, "pref_name": "4-OXA-4-(3-PYRIDYL)-N-METHYLBUTANAMIDE", "inchikey": "WOOSCPWOYYLIHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O2/c1-11-10(14)5-4-9(13)8-3-2-6-12-7-8/h2-3,6-7H,4-5H2,1H3,(H,11,14)", "smiles": "CNC(=O)CCC(=O)c1cccnc1" }, { "compound_id": 2321807, "pref_name": "PATIDEGIB HYDROCHLORIDE", "inchikey": "LICVMCOINZNZNW-BATHLIJTSA-N", "inchi": "InChI=1S/C29H48N2O3S.ClH/c1-17-12-26-27(30-16-17)19(3)29(34-26)11-9-22-23-7-6-20-13-21(31-35(5,32)33)8-10-28(20,4)25(23)14-24(22)18(2)15-29;/h17,19-23,25-27,30-31H,6-16H2,1-5H3;1H/t17-,19+,20+,21+,22-,23-,25-,26+,27-,28-,29-;/m0./s1", "smiles": "CC1=C2C[C@H]3[C@@H](CC[C@@H]4C[C@H](NS(C)(=O)=O)CC[C@]34C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C.Cl" }, { "compound_id": 2324877, "pref_name": "PRN-1371", "inchikey": "PUIXMSRTTHLNKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H30Cl2N6O4/c1-5-20(35)33-11-9-32(10-12-33)7-6-8-34-24-16(15-30-26(29-2)31-24)13-17(25(34)36)21-22(27)18(37-3)14-19(38-4)23(21)28/h5,13-15H,1,6-12H2,2-4H3,(H,29,30,31)", "smiles": "C=CC(=O)N1CCN(CCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)CC1" }, { "compound_id": 2318746, "pref_name": "RUBIDIUM CHLORIDE RB 82", "inchikey": "FGDZQCVHDSGLHJ-RYDPDVNUSA-M", "inchi": "InChI=1S/ClH.Rb/h1H;/q;+1/p-1/i;1-3", "smiles": "[82Rb+].[Cl-]" }, { "compound_id": 2319415, "pref_name": "GLYCIDIDAZOLE", "inchikey": "AWSWJRUMDBPELJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23N7O10/c1-12-19-7-14(24(30)31)22(12)3-5-34-17(28)10-21(9-16(26)27)11-18(29)35-6-4-23-13(2)20-8-15(23)25(32)33/h7-8H,3-6,9-11H2,1-2H3,(H,26,27)", "smiles": "Cc1ncc([N+](=O)[O-])n1CCOC(=O)CN(CC(=O)O)CC(=O)OCCn1c([N+](=O)[O-])cnc1C" }, { "compound_id": 2124737, "pref_name": "NAPROXEN SODIUM", "inchikey": "CDBRNDSHEYLDJV-FVGYRXGTSA-M", "inchi": "InChI=1S/C14H14O3.Na/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10;/h3-9H,1-2H3,(H,15,16);/q;+1/p-1/t9-;/m0./s1", "smiles": "COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1.[Na+]" }, { "compound_id": 2324288, "pref_name": "OLORINAB", "inchikey": "ACSQLTBPYZSGBA-GMXVVIOVSA-N", "inchi": "InChI=1S/C18H23N5O3/c1-18(2,3)13(9-24)20-17(25)15-12-7-10-6-11(10)16(12)23(21-15)14-8-22(26)5-4-19-14/h4-5,8,10-11,13,24H,6-7,9H2,1-3H3,(H,20,25)/t10-,11-,13+/m0/s1", "smiles": "CC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21" }, { "compound_id": 2126648, "pref_name": "ETARFOLATIDE", "inchikey": "YZSIZVRFVQKMJU-RDGPPVDQSA-N", "inchi": "InChI=1S/C29H34N10O11S/c30-16(25(44)38-18(7-21(41)42)26(45)39-19(11-51)29(49)50)10-32-20(40)6-5-17(28(47)48)37-24(43)13-1-3-14(4-2-13)31-8-15-9-33-23-22(36-15)27(46)35-12-34-23/h1-4,9,12,16-19,31,51H,5-8,10-11,30H2,(H,32,40)(H,37,43)(H,38,44)(H,39,45)(H,41,42)(H,47,48)(H,49,50)(H,33,34,35,46)/t16-,17+,18-,19-/m0/s1", "smiles": "N[C@@H](CNC(=O)CC[C@@H](NC(=O)c1ccc(NCc2c[nH]c3ncnc(=O)c-3n2)cc1)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O" }, { "compound_id": 2123168, "pref_name": "BENZQUINAMIDE HYDROCHLORIDE", "inchikey": "KZLNXGBVFTWMPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H32N2O5.ClH/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25;/h10-11,17-19H,6-9,12-13H2,1-5H3;1H", "smiles": "CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O.Cl" }, { "compound_id": 2137790, "pref_name": "4,6-DI-HYDROXYMETHYL AMBRISENTAN GLUCURONIDE", "inchikey": "ZLQZORAKRCFAGY-MVTLKLODSA-N", "inchi": "InChI=1S/C28H30N2O12/c1-39-28(15-8-4-2-5-9-15,16-10-6-3-7-11-16)23(41-27-29-17(13-31)12-18(14-32)30-27)25(38)42-26-21(35)19(33)20(34)22(40-26)24(36)37/h2-12,19-23,26,31-35H,13-14H2,1H3,(H,36,37)/t19-,20-,21+,22-,23+,26-/m0/s1", "smiles": "COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(CO)cc(CO)n1)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O" }, { "compound_id": 2321410, "pref_name": "DIAZEPINOMICIN", "inchikey": "SALVHVNECODMJP-GNUCVDFRSA-N", "inchi": "InChI=1S/C28H34N2O4/c1-18(2)8-5-9-19(3)10-6-11-20(4)14-15-30-23-16-21(31)17-25(33)27(23)29-26-22(28(30)34)12-7-13-24(26)32/h7-8,10,12-14,16-17,29,31-33H,5-6,9,11,15H2,1-4H3/b19-10+,20-14+", "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CN1C(=O)c2cccc(O)c2Nc2c(O)cc(O)cc21" }, { "compound_id": 2321069, "pref_name": "MEDAZEPAM", "inchikey": "YLCXGBZIZBEVPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15ClN2/c1-19-10-9-18-16(12-5-3-2-4-6-12)14-11-13(17)7-8-15(14)19/h2-8,11H,9-10H2,1H3", "smiles": "CN1CCN=C(c2ccccc2)c2cc(Cl)ccc21" }, { "compound_id": 2324494, "pref_name": "DARIGABAT", "inchikey": "PTTQXDBPTFOCMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21FN4O3S/c1-4-27-13-24-21-18(12-25-26-22(21)27)14-6-9-19(23)17(10-14)16-8-7-15(11-20(16)30-3)31(28,29)5-2/h6-13H,4-5H2,1-3H3", "smiles": "CCn1cnc2c(-c3ccc(F)c(-c4ccc(S(=O)(=O)CC)cc4OC)c3)cnnc21" }, { "compound_id": 2126465, "pref_name": "DICLOXACILLIN", "inchikey": "YFAGHNZHGGCZAX-JKIFEVAISA-N", "inchi": "InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1", "smiles": "Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12" }, { "compound_id": 2127757, "pref_name": "PEXIDARTINIB", "inchikey": "JGWRKYUXBBNENE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29)", "smiles": "FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1" }, { "compound_id": 2138334, "pref_name": "MONOCARBOXYLIC ACID DERIVATIVE", "inchikey": "ATIAHAUGEJHHNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26N4O7/c27-10-9-23-5-7-25-12-1-2-13(26-8-6-24-11-16(30)31)18-17(12)21(32)19-14(28)3-4-15(29)20(19)22(18)33/h1-4,23-29H,5-11H2,(H,30,31)", "smiles": "O=C(O)CNCCNc1ccc(NCCNCCO)c2c1C(=O)c1c(O)ccc(O)c1C2=O" }, { "compound_id": 2126605, "pref_name": "EPACADOSTAT", "inchikey": "FBKMWOJEPMPVTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13BrFN7O4S/c12-7-5-6(1-2-8(7)13)17-11(18-21)9-10(20-24-19-9)15-3-4-16-25(14,22)23/h1-2,5,16,21H,3-4H2,(H,15,20)(H,17,18)(H2,14,22,23)", "smiles": "NS(=O)(=O)NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1" }, { "compound_id": 2137808, "pref_name": "5-FLUORO-URIDINE", "inchikey": "FHIDNBAQOFJWCA-UAKXSSHOSA-N", "inchi": "InChI=1S/C9H11FN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1", "smiles": "O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F" }, { "compound_id": 2125983, "pref_name": "BIGUANIDE", "inchikey": "XNCOSPRUTUOJCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)", "smiles": "N=C(N)NC(=N)N" }, { "compound_id": 2319697, "pref_name": "PALMIDROL", "inchikey": "HXYVTAGFYLMHSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21)", "smiles": "CCCCCCCCCCCCCCCC(=O)NCCO" }, { "compound_id": 2123917, "pref_name": "ETHINAMATE", "inchikey": "GXRZIMHKGDIBEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO2/c1-2-9(12-8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H2,10,11)", "smiles": "C#CC1(OC(N)=O)CCCCC1" }, { "compound_id": 2321657, "pref_name": "RO-3201195", "inchikey": "IJDQETGUEUJVTB-HNNXBMFYSA-N", "inchi": "InChI=1S/C19H18FN3O4/c20-13-4-6-14(7-5-13)23-19(21)17(9-22-23)18(26)12-2-1-3-16(8-12)27-11-15(25)10-24/h1-9,15,24-25H,10-11,21H2/t15-/m0/s1", "smiles": "Nc1c(C(=O)c2cccc(OC[C@@H](O)CO)c2)cnn1-c1ccc(F)cc1" }, { "compound_id": 2322014, "pref_name": "CORT 108297", "inchikey": "SLKURXRZHJOZOD-RUZDIDTESA-N", "inchi": "InChI=1S/C26H25F4N3O3S/c1-2-36-17-25-14-18-15-31-33(22-7-5-21(27)6-8-22)24(18)13-20(25)11-12-32(16-25)37(34,35)23-9-3-19(4-10-23)26(28,29)30/h3-10,13,15H,2,11-12,14,16-17H2,1H3/t25-/m1/s1", "smiles": "CCOC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2" }, { "compound_id": 2125150, "pref_name": "RIBOFLAVIN 5'-PHOSPHATE SODIUM", "inchikey": "LQVGUKOCMOKKJU-QPVGXXQTSA-M", "inchi": "InChI=1S/C17H21N4O9P.Na.2H2O/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29;;;/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29);;2*1H2/q;+1;;/p-1/t11-,12+,14-;;;/m0.../s1", "smiles": "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O)c2cc1C.O.O.[Na+]" }, { "compound_id": 2137728, "pref_name": "4'-HYDROXYTRIAMTERENE SULFATE ESTER", "inchikey": "UGLZTFAGJYBEIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N7O4S/c13-9-7(5-1-3-6(4-2-5)23-24(20,21)22)16-8-10(14)18-12(15)19-11(8)17-9/h1-4H,(H,20,21,22)(H6,13,14,15,17,18,19)", "smiles": "Nc1nc(N)c2nc(-c3ccc(OS(=O)(=O)O)cc3)c(N)nc2n1" }, { "compound_id": 2321451, "pref_name": "MARDEPODECT", "inchikey": "AZEXWHKOMMASPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3", "smiles": "Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1" }, { "compound_id": 2126308, "pref_name": "COLISTIN", "inchikey": "YKQOSKADJPQZHB-QNPLFGSASA-N", "inchi": "InChI=1S/C52H98N16O13/c1-9-29(6)11-10-12-40(71)59-32(13-19-53)47(76)68-42(31(8)70)52(81)64-35(16-22-56)44(73)63-37-18-24-58-51(80)41(30(7)69)67-48(77)36(17-23-57)61-43(72)33(14-20-54)62-49(78)38(25-27(2)3)66-50(79)39(26-28(4)5)65-45(74)34(15-21-55)60-46(37)75/h27-39,41-42,69-70H,9-26,53-57H2,1-8H3,(H,58,80)(H,59,71)(H,60,75)(H,61,72)(H,62,78)(H,63,73)(H,64,81)(H,65,74)(H,66,79)(H,67,77)(H,68,76)/t29?,30-,31-,32+,33+,34+,35+,36+,37+,38+,39-,41+,42+/m1/s1", "smiles": "CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O" }, { "compound_id": 2123373, "pref_name": "CEFUROXIME AXETIL", "inchikey": "KEJCWVGMRLCZQQ-YJBYXUATSA-N", "inchi": "InChI=1S/C20H22N4O10S/c1-9(25)33-10(2)34-19(28)15-11(7-32-20(21)29)8-35-18-14(17(27)24(15)18)22-16(26)13(23-30-3)12-5-4-6-31-12/h4-6,10,14,18H,7-8H2,1-3H3,(H2,21,29)(H,22,26)/b23-13-/t10?,14-,18-/m1/s1", "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CS[C@H]12)c1ccco1" }, { "compound_id": 2123370, "pref_name": "CEFTRIAXONE SODIUM", "inchikey": "XMCDZRXQAGFWAK-PMCOHIMVSA-L", "inchi": "InChI=1S/C18H18N8O7S3.2Na.3H2O/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7;;;;;/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32);;;3*1H2/q;2*+1;;;/p-2/b24-8-;;;;;/t9-,15-;;;;;/m1...../s1", "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)n1.O.O.O.[Na+].[Na+]" }, { "compound_id": 2321841, "pref_name": "RIFAMYCIN SODIUM", "inchikey": "YVOFSHPIJOYKSH-NLYBMVFSSA-M", "inchi": "InChI=1S/C37H47NO12.Na/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41;/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46);/q;+1/p-1/b11-10+,14-13+,17-12-;/t16-,18+,19+,20+,25-,29-,30+,33+,37-;/m0./s1", "smiles": "CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\\C=C\\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C.[Na+]" }, { "compound_id": 2128235, "pref_name": "SODIUM LAURYL SULFATE", "inchikey": "DBMJMQXJHONAFJ-UHFFFAOYSA-M", "inchi": "InChI=1S/C12H26O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);/q;+1/p-1", "smiles": "CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]" }, { "compound_id": 2321230, "pref_name": "DEFERITRIN", "inchikey": "OEUUFNIKLCFNLN-LLVKDONJSA-N", "inchi": "InChI=1S/C11H11NO4S/c1-11(10(15)16)5-17-9(12-11)7-3-2-6(13)4-8(7)14/h2-4,13-14H,5H2,1H3,(H,15,16)/t11-/m1/s1", "smiles": "C[C@]1(C(=O)O)CSC(c2ccc(O)cc2O)=N1" }, { "compound_id": 2123310, "pref_name": "CANDESARTAN CILEXETIL", "inchikey": "GHOSNRCGJFBJIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H34N6O6/c1-3-42-32-34-28-15-9-14-27(31(40)43-21(2)44-33(41)45-24-10-5-4-6-11-24)29(28)39(32)20-22-16-18-23(19-17-22)25-12-7-8-13-26(25)30-35-37-38-36-30/h7-9,12-19,21,24H,3-6,10-11,20H2,1-2H3,(H,35,36,37,38)", "smiles": "CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1" }, { "compound_id": 2128471, "pref_name": "TIOTROPIUM", "inchikey": "LERNTVKEWCAPOY-DZZGSBJMSA-N", "inchi": "InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13+,16-,17+", "smiles": "C[N+]1(C)[C@H]2C[C@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@@H]1[C@H]1O[C@@H]21" }, { "compound_id": 2320078, "pref_name": "CENISERTIB", "inchikey": "KSOVGRCOLZZTPF-QMKUDKLTSA-N", "inchi": "InChI=1S/C24H30FN7O/c1-14-11-17(5-6-19(14)32-9-7-31(2)8-10-32)28-24-27-13-18(25)23(30-24)29-21-16-4-3-15(12-16)20(21)22(26)33/h3-6,11,13,15-16,20-21H,7-10,12H2,1-2H3,(H2,26,33)(H2,27,28,29,30)/t15-,16+,20+,21-/m1/s1", "smiles": "Cc1cc(Nc2ncc(F)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc1N1CCN(C)CC1" }, { "compound_id": 2128654, "pref_name": "VERNAKALANT", "inchikey": "VBHQKCBVWWUUKN-KZNAEPCWSA-N", "inchi": "InChI=1S/C20H31NO4/c1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21/h7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3/t16-,17-,18-/m1/s1", "smiles": "COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC" }, { "compound_id": 2126090, "pref_name": "BUCINDOLOL HYDROCHLORIDE", "inchikey": "NCEAPFRHADKEHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N3O2.ClH/c1-22(2,11-17-13-24-20-9-5-4-8-19(17)20)25-14-18(26)15-27-21-10-6-3-7-16(21)12-23;/h3-10,13,18,24-26H,11,14-15H2,1-2H3;1H", "smiles": "CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccccc1C#N.Cl" }, { "compound_id": 2127152, "pref_name": "LAVOLTIDINE", "inchikey": "VTLNPNNUIJHJQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H29N5O2/c1-23-19(21-18(15-25)22-23)20-9-6-12-26-17-8-5-7-16(13-17)14-24-10-3-2-4-11-24/h5,7-8,13,25H,2-4,6,9-12,14-15H2,1H3,(H,20,21,22)", "smiles": "Cn1nc(CO)nc1NCCCOc1cccc(CN2CCCCC2)c1" }, { "compound_id": 2128307, "pref_name": "SURAMIN", "inchikey": "FIAFUQMPZJWCLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)", "smiles": "Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1" }, { "compound_id": 2137849, "pref_name": "HALOPERIDOL IMINIUM INTERMEDIATE", "inchikey": "TVNNNRFMXOLHBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,14,20,25-26H,1-2,11-13,15H2/q+1", "smiles": "OC(CCC[N+]1=CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1" }, { "compound_id": 2125139, "pref_name": "REPAGLINIDE", "inchikey": "FAEKWTJYAYMJKF-QHCPKHFHSA-N", "inchi": "InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1", "smiles": "CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O" }, { "compound_id": 2318599, "pref_name": "MRTX-849", "inchikey": "PEMUGDMSUDYLHU-ZEQRLZLVSA-N", "inchi": "InChI=1S/C32H35ClFN7O2/c1-21(34)31(42)41-17-16-40(18-23(41)11-13-35)30-25-12-15-39(28-10-4-7-22-6-3-9-26(33)29(22)28)19-27(25)36-32(37-30)43-20-24-8-5-14-38(24)2/h3-4,6-7,9-10,23-24H,1,5,8,11-12,14-20H2,2H3/t23-,24-/m0/s1", "smiles": "C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N" }, { "compound_id": 2324566, "pref_name": "ZB-716", "inchikey": "FIAYIYKWRBIBQG-GDWZZRAASA-N", "inchi": "InChI=1S/C32H48BF5O4S/c1-30-17-15-26-25-12-11-24(33(40)41)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-43(42)19-9-16-31(34,35)32(36,37)38/h11-12,21-22,26-29,39-41H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,43?/m1/s1", "smiles": "C[C@]12CC[C@@H]3c4ccc(B(O)O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O" }, { "compound_id": 2320150, "pref_name": "ALTIRATINIB", "inchikey": "GNNDEPIMDAZHRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H21F3N4O4/c27-15-3-5-16(6-4-15)31-24(35)26(8-9-26)25(36)32-20-12-19(29)21(13-18(20)28)37-17-7-10-30-22(11-17)33-23(34)14-1-2-14/h3-7,10-14H,1-2,8-9H2,(H,31,35)(H,32,36)(H,30,33,34)", "smiles": "O=C(Nc1cc(Oc2cc(F)c(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)ccn1)C1CC1" }, { "compound_id": 2321857, "pref_name": "IMARIKIREN HYDROCHLORIDE", "inchikey": "PUXOYQIZZIWCHH-NSLUPJTDSA-N", "inchi": "InChI=1S/C27H41N5O4.ClH/c1-20(2)19-32(22-16-21(17-28-18-22)26(33)30-11-14-36-15-12-30)27(34)25-29-23-8-4-5-9-24(23)31(25)10-6-7-13-35-3;/h4-5,8-9,20-22,28H,6-7,10-19H2,1-3H3;1H/t21-,22+;/m1./s1", "smiles": "COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nc2ccccc21.Cl" }, { "compound_id": 2319667, "pref_name": "DOPEXAMINE HYDROCHLORIDE", "inchikey": "VPDULUNRSQWWJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H32N2O2.2ClH/c25-21-11-10-20(18-22(21)26)13-17-24-15-7-2-1-6-14-23-16-12-19-8-4-3-5-9-19;;/h3-5,8-11,18,23-26H,1-2,6-7,12-17H2;2*1H", "smiles": "Cl.Cl.Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O" }, { "compound_id": 2125895, "pref_name": "AZELIRAGON", "inchikey": "KJNNWYBAOPXVJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H38ClN3O2/c1-4-7-9-32-34-31(25-10-16-28(17-11-25)37-23-8-22-35(5-2)6-3)24-36(32)27-14-20-30(21-15-27)38-29-18-12-26(33)13-19-29/h10-21,24H,4-9,22-23H2,1-3H3", "smiles": "CCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1" }, { "compound_id": 2128024, "pref_name": "REMIFENTANIL", "inchikey": "ZTVQQQVZCWLTDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28N2O5/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2/h5-9H,4,10-15H2,1-3H3", "smiles": "CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1" }, { "compound_id": 2319678, "pref_name": "ZOTATIFIN", "inchikey": "QYCXWOACFWMQFO-WZWZCULESA-N", "inchi": "InChI=1S/C28H29N3O5/c1-31(2)16-20-23(18-8-6-5-7-9-18)28(19-12-10-17(15-29)11-13-19)27(33,25(20)32)24-21(36-28)14-22(34-3)30-26(24)35-4/h5-14,20,23,25,32-33H,16H2,1-4H3/t20-,23-,25-,27+,28+/m1/s1", "smiles": "COc1cc2c(c(OC)n1)[C@]1(O)[C@H](O)[C@H](CN(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2" }, { "compound_id": 2130287, "pref_name": "AZD0328", "inchikey": "OCKIPDMKGPYYJS-ZDUSSCGKSA-N", "inchi": "InChI=1S/C13H16N2O/c1-2-10-8-13(16-12(10)14-5-1)9-15-6-3-11(13)4-7-15/h1-2,5,11H,3-4,6-9H2/t13-/m0/s1", "smiles": "c1cnc2c(c1)C[C@@]1(CN3CCC1CC3)O2" }, { "compound_id": 2323902, "pref_name": "SUMATRIPTAN", "inchikey": "KQKPFRSPSRPDEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3", "smiles": "CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1" }, { "compound_id": 2125548, "pref_name": "TROLEANDOMYCIN", "inchikey": "LQCLVBQBTUVCEQ-QTFUVMRISA-N", "inchi": "InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/t19-,20+,21-,22+,23+,24+,25+,26-,30-,31-,32-,33-,34-,35-,36-,37+,40-,41+/m0/s1", "smiles": "CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](OC(C)=O)[C@@H](C)C(=O)[C@]3(CO3)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@H]2C)O[C@@H](C)[C@@H]1OC(C)=O" }, { "compound_id": 2324463, "pref_name": "PIFLUFOLASTAT F18", "inchikey": "OLWVRJUNLXQDSP-MVBOSPHXSA-N", "inchi": "InChI=1S/C18H23FN4O8/c19-13-6-4-10(9-21-13)15(26)20-8-2-1-3-11(16(27)28)22-18(31)23-12(17(29)30)5-7-14(24)25/h4,6,9,11-12H,1-3,5,7-8H2,(H,20,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/t11-,12-/m0/s1/i19-1", "smiles": "O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc([18F])nc1)C(=O)O)C(=O)O" }, { "compound_id": 2321392, "pref_name": "TILARGININE ACETATE", "inchikey": "IKPNWIGTWUZCKM-JEDNCBNOSA-N", "inchi": "InChI=1S/C7H16N4O2.C2H4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13;1-2(3)4/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11);1H3,(H,3,4)/t5-;/m0./s1", "smiles": "CC(=O)O.CNC(=N)NCCC[C@H](N)C(=O)O" }, { "compound_id": 2123410, "pref_name": "CHLORHEXIDINE GLUCONATE", "inchikey": "KUXUALPOSMRJSW-IFWQJVLJSA-N", "inchi": "InChI=1S/C22H30Cl2N10.C6H12O7/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;7-1-2(8)3(9)4(10)5(11)6(12)13/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2-5,7-11H,1H2,(H,12,13)/t;2-,3-,4+,5-/m.1/s1", "smiles": "N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO" }, { "compound_id": 2124508, "pref_name": "LOMITAPIDE MESYLATE", "inchikey": "QKVKOFVWUHNEBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H37F6N3O2.CH4O3S/c40-38(41,42)25-46-36(50)37(33-13-5-3-10-30(33)31-11-4-6-14-34(31)37)21-7-8-22-48-23-19-28(20-24-48)47-35(49)32-12-2-1-9-29(32)26-15-17-27(18-16-26)39(43,44)45;1-5(2,3)4/h1-6,9-18,28H,7-8,19-25H2,(H,46,50)(H,47,49);1H3,(H,2,3,4)", "smiles": "CS(=O)(=O)O.O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1" }, { "compound_id": 2124465, "pref_name": "LEVOCABASTINE HYDROCHLORIDE", "inchikey": "OICFWWJHIMKBCD-VALQNVSPSA-N", "inchi": "InChI=1S/C26H29FN2O2.ClH/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20;/h2-10,19,23H,11-17H2,1H3,(H,30,31);1H/t19-,23-,25-,26-;/m1./s1", "smiles": "C[C@@H]1CN([C@H]2CC[C@](C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)O)c1ccccc1.Cl" }, { "compound_id": 2127924, "pref_name": "PROMETHAZINE", "inchikey": "PWWVAXIEGOYWEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3", "smiles": "CC(CN1c2ccccc2Sc2ccccc21)N(C)C" }, { "compound_id": 2123312, "pref_name": "CANDICIDIN", "inchikey": "OPGSFDUODIJJGF-JBUZINEHSA-N", "inchi": "InChI=1S/C59H84N2O18/c1-35-18-15-13-11-9-7-5-6-8-10-12-14-16-21-47(78-59-56(74)54(61)55(73)38(4)77-59)33-51(71)53(58(75)76)50(70)31-46(67)30-45(66)29-44(65)28-43(64)27-41(62)19-17-20-42(63)32-52(72)79-57(35)37(3)26-36(2)48(68)34-49(69)39-22-24-40(60)25-23-39/h5-16,18,21-25,35-38,43-45,47-48,50-51,53-57,59,64-66,68,70-71,73-74H,17,19-20,26-34,60-61H2,1-4H3,(H,75,76)/b6-5+,9-7+,10-8+,13-11+,14-12+,18-15+,21-16+/t35?,36?,37?,38-,43?,44?,45?,47?,48?,50?,51?,53?,54+,55-,56+,57?,59?/m1/s1", "smiles": "CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(OC2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)CC(O)C(C(=O)O)C(O)CC(=O)CC(O)CC(O)CC(O)CC(=O)CCCC(=O)CC(=O)OC1C(C)CC(C)C(O)CC(=O)c1ccc(N)cc1" }, { "compound_id": 2318676, "pref_name": "QUININE BISULFATE", "inchikey": "AMEXZRFCGITZNZ-HZQSTTLBSA-N", "inchi": "InChI=1S/C20H24N2O2.2H2O4S/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;2*1-5(2,3)4/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;2*(H2,1,2,3,4)/t13-,14-,19-,20+;;/m0../s1", "smiles": "C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.O=S(=O)(O)O.O=S(=O)(O)O" }, { "compound_id": 2124586, "pref_name": "MEPHENTERMINE SULFATE", "inchikey": "DNKCFBJMFIUNRS-UHFFFAOYSA-N", "inchi": "InChI=1S/2C11H17N.H2O4S/c2*1-11(2,12-3)9-10-7-5-4-6-8-10;1-5(2,3)4/h2*4-8,12H,9H2,1-3H3;(H2,1,2,3,4)", "smiles": "CNC(C)(C)Cc1ccccc1.CNC(C)(C)Cc1ccccc1.O=S(=O)(O)O" }, { "compound_id": 2322202, "pref_name": "RIPASUDIL", "inchikey": "QSKQVZWVLOIIEV-NSHDSACASA-N", "inchi": "InChI=1S/C15H18FN3O2S/c1-11-8-17-6-3-7-19(11)22(20,21)14-5-2-4-12-9-18-10-13(16)15(12)14/h2,4-5,9-11,17H,3,6-8H2,1H3/t11-/m0/s1", "smiles": "C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12" }, { "compound_id": 2323740, "pref_name": "TIANEPTINE", "inchikey": "JICJBGPOMZQUBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25ClN2O4S/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26)", "smiles": "CN1c2ccccc2C(NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O" }, { "compound_id": 2323772, "pref_name": "BI-44370", "inchikey": "HTLWMOKBJQKDIJ-WJOKGBTCSA-N", "inchi": "InChI=1S/C35H47N5O6/c1-24-21-26(22-25(2)32(24)41)23-31(33(42)38-12-8-28(9-13-38)37-17-19-45-20-18-37)46-35(44)39-14-10-29(11-15-39)40-16-7-27-5-3-4-6-30(27)36-34(40)43/h3-6,21-22,28-29,31,41H,7-20,23H2,1-2H3,(H,36,43)/t31-/m1/s1", "smiles": "Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCOCC3)CC2)cc(C)c1O" }, { "compound_id": 2124598, "pref_name": "MESNA", "inchikey": "XOGTZOOQQBDUSI-UHFFFAOYSA-M", "inchi": "InChI=1S/C2H6O3S2.Na/c3-7(4,5)2-1-6;/h6H,1-2H2,(H,3,4,5);/q;+1/p-1", "smiles": "O=S(=O)([O-])CCS.[Na+]" }, { "compound_id": 2318556, "pref_name": "FORIGERIMOD", "inchikey": "XTAUIEMSNCLHEG-GGVFYUGVSA-N", "inchi": "InChI=1S/C117H181N34O32PS/c1-9-64(5)94(149-97(161)75(120)24-18-47-128-115(121)122)112(176)144-85(56-71-57-127-62-133-71)106(170)139-80(44-51-185-8)103(167)148-93(63(3)4)110(174)143-83(54-69-32-38-73(154)39-33-69)105(169)146-87(60-152)108(172)138-77(25-14-16-45-118)100(164)137-78(28-20-49-130-117(125)126)101(165)147-88(61-183-184(180,181)182)99(163)132-58-90(156)135-81(26-15-17-46-119)113(177)151-50-21-29-89(151)109(173)140-76(27-19-48-129-116(123)124)98(162)131-59-91(157)136-82(53-68-30-36-72(153)37-31-68)104(168)134-66(7)96(160)142-84(52-67-22-12-11-13-23-67)107(171)150-95(65(6)10-2)111(175)141-79(42-43-92(158)159)102(166)145-86(114(178)179)55-70-34-40-74(155)41-35-70/h11-13,22-23,30-41,57,62-66,75-89,93-95,152-155H,9-10,14-21,24-29,42-56,58-61,118-120H2,1-8H3,(H,127,133)(H,131,162)(H,132,163)(H,134,168)(H,135,156)(H,136,157)(H,137,164)(H,138,172)(H,139,170)(H,140,173)(H,141,175)(H,142,160)(H,143,174)(H,144,176)(H,145,166)(H,146,169)(H,147,165)(H,148,167)(H,149,161)(H,150,171)(H,158,159)(H,178,179)(H4,121,122,128)(H4,123,124,129)(H4,125,126,130)(H2,180,181,182)/t64-,65-,66-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,93-,94-,95-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](COP(=O)(O)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC)C(C)C" }, { "compound_id": 2129222, "pref_name": "SARCNU", "inchikey": "HYHJFNXFVPGMBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11ClN4O3/c1-10(4-5(8)12)6(13)11(9-14)3-2-7/h2-4H2,1H3,(H2,8,12)", "smiles": "CN(CC(N)=O)C(=O)N(CCCl)N=O" }, { "compound_id": 2128212, "pref_name": "SITAFLOXACIN", "inchikey": "ANCJYRJLOUSQBW-JJZGMWGRSA-N", "inchi": "InChI=1S/C19H18ClF2N3O3.H2O/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19;/h3,5,10,12-13H,1-2,4,6-7,23H2,(H,27,28);1H2/t10-,12+,13+;/m0./s1", "smiles": 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"N[C@@H](Cc1cc([131I])c(Oc2ccc(O)c([131I])c2)c([131I])c1)C(=O)O" }, { "compound_id": 2321471, "pref_name": "SODIUM PHOSPHATE, DIBASIC", "inchikey": "KDQPSPMLNJTZAL-UHFFFAOYSA-L", "inchi": "InChI=1S/2Na.H3O4P.2H2O/c;;1-5(2,3)4;;/h;;(H3,1,2,3,4);2*1H2/q2*+1;;;/p-2", "smiles": "O.O.O=P([O-])([O-])O.[Na+].[Na+]" }, { "compound_id": 2126004, "pref_name": "BITOPERTIN", "inchikey": "YUUGYIUSCYNSQR-GFCCVEGCSA-N", "inchi": "InChI=1S/C21H20F7N3O4S/c1-12(20(23,24)25)35-17-4-3-14(36(2,33)34)10-15(17)19(32)31-7-5-30(6-8-31)18-16(22)9-13(11-29-18)21(26,27)28/h3-4,9-12H,5-8H2,1-2H3/t12-/m1/s1", "smiles": "C[C@@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1)C(F)(F)F" }, { "compound_id": 2138283, "pref_name": "19-NORANDROSTERONE", "inchikey": "UOUIARGWRPHDBX-CQZDKXCPSA-N", "inchi": "InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-16,19H,2-10H2,1H3/t11-,12+,13-,14+,15+,16-,18-/m0/s1", "smiles": "C[C@]12CC[C@@H]3[C@H]4CC[C@@H](O)C[C@@H]4CC[C@H]3[C@@H]1CCC2=O" }, { "compound_id": 2319483, "pref_name": "TACALCITOL", "inchikey": "BJYLYJCXYAMOFT-RSFVBTMBSA-N", "inchi": "InChI=1S/C27H44O3/c1-17(2)25(29)13-8-18(3)23-11-12-24-20(7-6-14-27(23,24)5)9-10-21-15-22(28)16-26(30)19(21)4/h9-10,17-18,22-26,28-30H,4,6-8,11-16H2,1-3,5H3/b20-9+,21-10-/t18-,22-,23-,24+,25-,26+,27-/m1/s1", "smiles": "C=C1/C(=C\\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@@H](O)C(C)C)C[C@@H](O)C[C@@H]1O" }, { "compound_id": 2138035, "pref_name": "SULFOLANE", "inchikey": "HXJUTPCZVOIRIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2", "smiles": "O=S1(=O)CCCC1" }, { "compound_id": 2324431, "pref_name": "COPANLISIB", "inchikey": "PZBCKZWLPGJMAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N8O4/c1-33-19-17(35-10-2-6-30-8-11-34-12-9-30)4-3-16-18(19)28-23(31-7-5-25-20(16)31)29-21(32)15-13-26-22(24)27-14-15/h3-4,13-14H,2,5-12H2,1H3,(H2,24,26,27)(H,28,29,32)", "smiles": "COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21" }, { "compound_id": 2127478, "pref_name": "NALOXONE", "inchikey": "UZHSEJADLWPNLE-GRGSLBFTSA-N", "inchi": "InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1", "smiles": "C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5" }, { "compound_id": 2320314, "pref_name": "FOSNETUPITANT CHLORIDE HYDROCHLORIDE", "inchikey": "LBTQUZNIWCWBNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H35F6N4O5P.2ClH/c1-20-8-6-7-9-24(20)25-17-27(40-10-12-41(5,13-11-40)19-46-47(43,44)45)38-18-26(25)39(4)28(42)29(2,3)21-14-22(30(32,33)34)16-23(15-21)31(35,36)37;;/h6-9,14-18H,10-13,19H2,1-5H3,(H-,43,44,45);2*1H", "smiles": "Cc1ccccc1-c1cc(N2CC[N+](C)(COP(=O)(O)O)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.[Cl-]" }, { "compound_id": 2321865, "pref_name": "CIPRALISANT", "inchikey": "CVKJAXCQPFOAIN-VXGBXAGGSA-N", "inchi": "InChI=1S/C14H20N2/c1-14(2,3)7-5-4-6-11-8-12(11)13-9-15-10-16-13/h9-12H,5,7-8H2,1-3H3,(H,15,16)/t11-,12-/m1/s1", "smiles": "CC(C)(C)CCC#C[C@@H]1C[C@H]1c1c[nH]cn1" }, { "compound_id": 2127042, "pref_name": "IODOFORM", "inchikey": "OKJPEAGHQZHRQV-UHFFFAOYSA-N", "inchi": "InChI=1S/CHI3/c2-1(3)4/h1H", "smiles": "IC(I)I" }, { "compound_id": 2320874, "pref_name": "MITEMCINAL FUMARATE", "inchikey": "IDLXWTNPDREJQZ-HSOMBQIOSA-N", "inchi": "InChI=1S/C40H69NO12.C4H4O4/c1-16-28-40(12,47-15)33(43)23(6)31-21(4)18-39(11,53-31)35(52-37-30(42)27(17-22(5)48-37)41(13)20(2)3)24(7)32(25(8)36(45)50-28)51-29-19-38(10,46-14)34(44)26(9)49-29;5-3(6)1-2-4(7)8/h20,22-30,32,34-35,37,42,44H,16-19H2,1-15H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t22-,23+,24+,25-,26+,27+,28-,29+,30-,32+,34+,35-,37+,38-,39-,40-;/m1./s1", "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@]2(C)CC(C)=C(O2)[C@H](C)C(=O)[C@]1(C)OC.O=C(O)/C=C/C(=O)O" }, { "compound_id": 2126586, "pref_name": "ENCLOMIPHENE CITRATE", "inchikey": "PYTMYKVIJXPNBD-BTKVJIOYSA-N", "inchi": "InChI=1S/C26H28ClNO.C6H8O7/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,3-4,19-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25+;", "smiles": "CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O" }, { "compound_id": 2320869, "pref_name": "FIBOFLAPON SODIUM", "inchikey": "NOJNFULGOQGBKB-UHFFFAOYSA-M", "inchi": "InChI=1S/C38H43N3O4S.Na/c1-8-44-34-18-14-28(22-40-34)27-12-10-26(11-13-27)23-41-32-17-16-30(45-24-29-15-9-25(2)21-39-29)19-31(32)35(46-37(3,4)5)33(41)20-38(6,7)36(42)43;/h9-19,21-22H,8,20,23-24H2,1-7H3,(H,42,43);/q;+1/p-1", "smiles": "CCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)[O-])c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1.[Na+]" }, { "compound_id": 2128073, "pref_name": "RIZATRIPTAN", "inchikey": "ULFRLSNUDGIQQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19N5/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3", "smiles": "CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12" }, { "compound_id": 2138332, "pref_name": "30-HYDROXYL-RIFABUTIN", "inchikey": "REPAMJYMVCXTIA-HKTQRCPOSA-N", "inchi": "InChI=1S/C46H62N4O12/c1-22(2)20-50-17-15-46(16-18-50)48-34-31-32-39(55)27(7)42-33(31)43(57)45(9,62-42)60-19-14-30(59-10)24(4)41(61-28(8)52)26(6)38(54)25(5)37(53)23(3)12-11-13-29(21-51)44(58)47-36(40(32)56)35(34)49-46/h11-14,19,22-26,30,37-38,41,49,51,53-55H,15-18,20-21H2,1-10H3,(H,47,58)/b12-11+,19-14+,29-13-/t23-,24+,25+,26+,30-,37-,38+,41+,45-/m0/s1", "smiles": "CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(CO)=C\\C=C\\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O" }, { "compound_id": 2124660, "pref_name": "METOPROLOL TARTRATE", "inchikey": "YGULWPYYGQCFMP-UHFFFAOYSA-N", "inchi": "InChI=1S/2C15H25NO3.C4H6O6/c2*1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3;5-1(3(7)8)2(6)4(9)10/h2*4-7,12,14,16-17H,8-11H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)", "smiles": "COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)C(O)C(O)C(=O)O" }, { "compound_id": 2137840, "pref_name": "METABOLITE M4", "inchikey": "BCUNQZNYUMYGGS-TUFLPTIASA-N", "inchi": "InChI=1S/C26H45N3O5/c1-15(2)18(10-17-8-9-23(34-7)22(31)11-17)12-20(27)21(30)13-19(16(3)4)24(32)29-14-26(5,6)25(28)33/h8-9,11,15-16,18-21,30-31H,10,12-14,27H2,1-7H3,(H2,28,33)(H,29,32)/t18-,19-,20-,21-/m0/s1", "smiles": "COc1ccc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)cc1O" }, { "compound_id": 2127270, "pref_name": "LYMECYCLINE", "inchikey": "AHEVKYYGXVEWNO-UEPZRUIBSA-N", "inchi": "InChI=1S/C29H38N4O10/c1-28(42)13-7-6-9-17(34)18(13)22(35)19-14(28)11-15-21(33(2)3)23(36)20(25(38)29(15,43)24(19)37)26(39)32-12-31-10-5-4-8-16(30)27(40)41/h6-7,9,14-16,21,31,34,36-37,42-43H,4-5,8,10-12,30H2,1-3H3,(H,32,39)(H,40,41)/t14-,15-,16-,21-,28+,29-/m0/s1", "smiles": "CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12" }, { "compound_id": 2321161, "pref_name": "CALCIUM GLUBIONATE", "inchikey": "OKRXSXDSNLJCRS-NLOQLBMISA-L", "inchi": "InChI=1S/C12H22O12.C6H12O7.Ca.H2O/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12;7-1-2(8)3(9)4(10)5(11)6(12)13;;/h3-10,12-20H,1-2H2,(H,21,22);2-5,7-11H,1H2,(H,12,13);;1H2/q;;+2;/p-2/t3-,4-,5+,6+,7-,8-,9-,10-,12+;2-,3-,4+,5-;;/m11../s1", "smiles": "O.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO.[Ca+2]" }, { "compound_id": 2123623, "pref_name": "DESIPRAMINE HYDROCHLORIDE", "inchikey": "XAEWZDYWZHIUCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2.ClH/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20;/h2-5,7-10,19H,6,11-14H2,1H3;1H", "smiles": "CNCCCN1c2ccccc2CCc2ccccc21.Cl" }, { "compound_id": 2320243, "pref_name": "FURAPREVIR", "inchikey": "GZRNOYTVBWWFLJ-NTPALUMKSA-N", "inchi": "InChI=1S/C47H56N6O10S/c1-28(2)60-32-21-19-29(20-22-32)40-49-38-34-16-11-12-18-37(34)63-39(38)42(50-40)61-33-25-36-41(54)51-47(44(56)52-64(58,59)46(3)23-24-46)26-30(47)13-7-5-4-6-8-17-35(43(55)53(36)27-33)48-45(57)62-31-14-9-10-15-31/h7,11-13,16,18-22,28,30-31,33,35-36H,4-6,8-10,14-15,17,23-27H2,1-3H3,(H,48,57)(H,51,54)(H,52,56)/b13-7-/t30-,33-,35+,36+,47-/m1/s1", "smiles": "CC(C)Oc1ccc(-c2nc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)c3oc4ccccc4c3n2)cc1" }, { "compound_id": 2128389, "pref_name": "TECARFARIN", "inchikey": "QFLNTQDOVCLQKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14F6O5/c1-19(20(22,23)24,21(25,26)27)32-17(29)12-8-6-11(7-9-12)10-14-16(28)13-4-2-3-5-15(13)31-18(14)30/h2-9,28H,10H2,1H3", "smiles": "CC(OC(=O)c1ccc(Cc2c(O)c3ccccc3oc2=O)cc1)(C(F)(F)F)C(F)(F)F" }, { "compound_id": 2127304, "pref_name": "MBX-2982", "inchikey": "NFTMKHWBOINJGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N8OS/c1-2-16-11-23-22(24-12-16)29-9-7-17(8-10-29)21-26-18(14-32-21)13-31-20-5-3-19(4-6-20)30-15-25-27-28-30/h3-6,11-12,14-15,17H,2,7-10,13H2,1H3", "smiles": "CCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1" }, { "compound_id": 2127790, "pref_name": "PF-06273340", "inchikey": "BPIWZDNVMQQBQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22ClN7O3/c1-23(2,12-32)31-11-18(17-10-28-22(25)30-21(17)31)20(34)13-5-16(9-26-7-13)29-19(33)6-15-4-3-14(24)8-27-15/h3-5,7-11,32H,6,12H2,1-2H3,(H,29,33)(H2,25,28,30)", "smiles": "CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cn3)c2)c2cnc(N)nc21" }, { "compound_id": 2123395, "pref_name": "CEVIMELINE HYDROCHLORIDE", "inchikey": "JKJRNPOQQPBPOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17NOS.ClH.H2O/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11;;/h8-9H,2-7H2,1H3;1H;1H2", "smiles": "CC1OC2(CS1)CN1CCC2CC1.Cl.O" }, { "compound_id": 2125960, "pref_name": "BERBERINE", "inchikey": "YBHILYKTIRIUTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1", "smiles": "COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2" }, { "compound_id": 2319922, "pref_name": "(R)-MELPHALAN", "inchikey": "SGDBTWWWUNNDEQ-GFCCVEGCSA-N", "inchi": "InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m1/s1", "smiles": "N[C@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O" }, { "compound_id": 2126863, "pref_name": "GLUTAMIC ACID", "inchikey": "WHUUTDBJXJRKMK-VKHMYHEASA-N", "inchi": "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1", "smiles": "N[C@@H](CCC(=O)O)C(=O)O" }, { "compound_id": 2127883, "pref_name": "POTASSIUM", "inchikey": "ZLMJMSJWJFRBEC-UHFFFAOYSA-N", "inchi": "InChI=1S/K", "smiles": "[K]" }, { "compound_id": 2124952, "pref_name": "PERMETHRIN", "inchikey": "RLLPVAHGXHCWKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3", "smiles": "CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1" }, { "compound_id": 2123537, "pref_name": "CORTISONE ACETATE", "inchikey": "ITRJWOMZKQRYTA-RFZYENFJSA-N", "inchi": "InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1", "smiles": "CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C" }, { "compound_id": 2124525, "pref_name": "LOXAPINE HYDROCHLORIDE", "inchikey": "JSXBVMKACNEMKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClN3O.ClH/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18;/h2-7,12H,8-11H2,1H3;1H", "smiles": "CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1.Cl" }, { "compound_id": 2124517, "pref_name": "LORAZEPAM", "inchikey": "DIWRORZWFLOCLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)", "smiles": "O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O" }, { "compound_id": 2137636, "pref_name": "2-[1-2-CYCLOPROPYL-1-(2-FLUOROPHENYL)-2-OXOETHYL]-4-MERCAPTO-3-PIPERIDINYLIDENE]ACETIC ACID", "inchikey": "ZWUQVNSJSJHFPS-XFXZXTDPSA-N", "inchi": "InChI=1S/C18H20FNO3S/c19-14-4-2-1-3-13(14)17(18(23)11-5-6-11)20-8-7-15(24)12(10-20)9-16(21)22/h1-4,9,11,15,17,24H,5-8,10H2,(H,21,22)/b12-9-", "smiles": "O=C(O)/C=C1/CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S" }, { "compound_id": 2124619, "pref_name": "METHDILAZINE", "inchikey": "HTMIBDQKFHUPSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2S/c1-19-11-10-14(12-19)13-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20/h2-9,14H,10-13H2,1H3", "smiles": "CN1CCC(CN2c3ccccc3Sc3ccccc32)C1" }, { "compound_id": 2124446, "pref_name": "LEFLUNOMIDE", "inchikey": "VHOGYURTWQBHIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)", "smiles": "Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1" }, { "compound_id": 2321930, "pref_name": "SSR180711", "inchikey": "RXLOZRCLQMJJLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17BrN2O2/c15-11-1-3-13(4-2-11)19-14(18)17-10-9-16-7-5-12(17)6-8-16/h1-4,12H,5-10H2", "smiles": "O=C(Oc1ccc(Br)cc1)N1CCN2CCC1CC2" }, { "compound_id": 2138135, "pref_name": "17BETA-HYDROXY-17ALPHA-METHYL-5ALPHA-ANDROSTONE-3-ONE (6)", "inchikey": "WYZDXEKUWRCKOB-YDSAWKJFSA-N", "inchi": "InChI=1S/C20H32O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h13,15-17,22H,4-12H2,1-3H3/t13-,15+,16-,17-,18-,19-,20-/m0/s1", "smiles": "C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O" }, { "compound_id": 2128014, "pref_name": "RELAMORELIN", "inchikey": "KUBPNVYPKPWGRJ-LIVOIKKVSA-N", "inchi": "InChI=1S/C43H50N8O5S/c44-42(56)43(16-20-46-21-17-43)51-41(55)34(22-27-8-2-1-3-9-27)49-39(53)35(23-29-25-47-33-12-6-4-10-31(29)33)50-40(54)36(48-38(52)28-14-18-45-19-15-28)24-30-26-57-37-13-7-5-11-32(30)37/h1-13,25-26,28,34-36,45-47H,14-24H2,(H2,44,56)(H,48,52)(H,49,53)(H,50,54)(H,51,55)/t34-,35+,36+/m0/s1", "smiles": "NC(=O)C1(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2csc3ccccc23)NC(=O)C2CCNCC2)CCNCC1" }, { "compound_id": 2128650, "pref_name": "VERDINEXOR", "inchikey": "OPAKEJZFFCECPN-XQRVVYSFSA-N", "inchi": "InChI=1S/C18H12F6N6O/c19-17(20,21)12-7-11(8-13(9-12)18(22,23)24)16-26-10-30(29-16)6-4-15(31)28-27-14-3-1-2-5-25-14/h1-10H,(H,25,27)(H,28,31)/b6-4-", "smiles": "O=C(/C=C\\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1ccccn1" }, { "compound_id": 2123035, "pref_name": "APREPITANT", "inchikey": "ATALOFNDEOCMKK-OITMNORJSA-N", "inchi": "InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1", "smiles": "C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1" }, { "compound_id": 2125004, "pref_name": "PLICAMYCIN", "inchikey": "XDKMHMINQXATOR-RCFLUEAHSA-N", "inchi": "InChI=1S/C52H76O24/c1-18-30(72-35-15-31(43(59)21(4)68-35)73-33-13-28(54)42(58)20(3)67-33)12-26-10-25-11-27(49(66-9)47(63)41(57)19(2)53)50(46(62)39(25)45(61)38(26)40(18)56)75-36-16-32(44(60)22(5)69-36)74-34-14-29(55)48(23(6)70-34)76-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-29,31-37,41-44,48-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27+,28-,29-,31-,32-,33-,34-,35+,36+,37-,41+,42-,43-,44-,48+,49+,50+,51-,52+/m1/s1", "smiles": "CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@@H]2C[C@@H](O)[C@@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@H](O)[C@@H](C)O1" }, { "compound_id": 2321959, "pref_name": "CALDARET", "inchikey": "DCDFLGVJWQIRGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O3S/c1-9-2-3-10(11(8-9)17(14,15)16)13-6-4-12-5-7-13/h2-3,8,12H,4-7H2,1H3,(H,14,15,16)", "smiles": "Cc1ccc(N2CCNCC2)c(S(=O)(=O)O)c1" }, { "compound_id": 2320867, "pref_name": "BETHANIDINE", "inchikey": "NIVZHWNOUVJHKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N3/c1-11-10(12-2)13-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,11,12,13)", "smiles": "C/N=C(\\NC)NCc1ccccc1" }, { "compound_id": 2321596, "pref_name": "GOSSYPOL ACETIC ACID", "inchikey": "LJKDPUCDUDLUOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H42O14/c1-17(2)31-27-13-19(5)33(39(53-23(9)47)35(27)29(15-43)37(51-21(7)45)41(31)55-25(11)49)34-20(6)14-28-32(18(3)4)42(56-26(12)50)38(52-22(8)46)30(16-44)36(28)40(34)54-24(10)48/h13-18H,1-12H3", "smiles": "CC(=O)Oc1c(OC(C)=O)c(C=O)c2c(OC(C)=O)c(-c3c(C)cc4c(C(C)C)c(OC(C)=O)c(OC(C)=O)c(C=O)c4c3OC(C)=O)c(C)cc2c1C(C)C" }, { "compound_id": 2125560, "pref_name": "UPADACITINIB", "inchikey": "WYQFJHHDOKWSHR-MNOVXSKESA-N", "inchi": "InChI=1S/C17H19F3N6O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27)/t10-,11+/m1/s1", "smiles": "CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12" }, { "compound_id": 2138285, "pref_name": "REDUCED 3-HYDROXYNABUMETONE", "inchikey": "MCZLAGYGEYMZAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18O3/c1-10(16)15(17)8-11-3-4-13-9-14(18-2)6-5-12(13)7-11/h3-7,9-10,15-17H,8H2,1-2H3", "smiles": "COc1ccc2cc(CC(O)C(C)O)ccc2c1" }, { "compound_id": 2321786, "pref_name": "CYCRIMINE", "inchikey": "SWRUZBWLEWHWRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H29NO/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2", "smiles": "OC(CCN1CCCCC1)(c1ccccc1)C1CCCC1" }, { "compound_id": 2324705, "pref_name": "ORELABRUTINIB", "inchikey": "MZPVEMOYADUARK-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H25N3O3/c1-2-24(30)29-16-14-18(15-17-29)23-13-12-22(26(27)31)25(28-23)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-13,18H,1,14-17H2,(H2,27,31)", "smiles": "C=CC(=O)N1CCC(c2ccc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)CC1" }, { "compound_id": 2319984, "pref_name": "GLYCYRRHIZIN", "inchikey": "LPLVUJXQOOQHMX-QWBHMCJMSA-N", "inchi": "InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1", "smiles": "CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C" }, { "compound_id": 2324186, "pref_name": "TRILACICLIB DIHYDROCHLORIDE", "inchikey": "BRCYOXKEDFAUSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30N8O.2ClH/c1-30-9-11-31(12-10-30)18-5-6-20(25-15-18)28-23-26-14-17-13-19-22(33)27-16-24(7-3-2-4-8-24)32(19)21(17)29-23;;/h5-6,13-15H,2-4,7-12,16H2,1H3,(H,27,33)(H,25,26,28,29);2*1H", "smiles": "CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1.Cl.Cl" }, { "compound_id": 2138287, "pref_name": "THYMINE", "inchikey": "RWQNBRDOKXIBIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)", "smiles": "Cc1c[nH]c(=O)[nH]c1=O" }, { "compound_id": 2125355, "pref_name": "TALC", "inchikey": "FPAFDBFIGPHWGO-UHFFFAOYSA-N", "inchi": "InChI=1S/3Mg.4O2Si.H2O.3O/c;;;4*1-3-2;;;;/h;;;;;;;1H2;;;", "smiles": "O.O=[Mg].O=[Mg].O=[Mg].O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O" }, { "compound_id": 2126669, "pref_name": "EVOGLIPTIN", "inchikey": "LCDDAGSJHKEABN-MLGOLLRUSA-N", "inchi": "InChI=1S/C19H26F3N3O3/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27)/t12-,16-/m1/s1", "smiles": "CC(C)(C)OC[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F" }, { "compound_id": 2127897, "pref_name": "PRASUGREL", "inchikey": "DTGLZDAWLRGWQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3", "smiles": "CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2" }, { "compound_id": 2127662, "pref_name": "OXITROPIUM", "inchikey": "NVOYVOBDTVTBDX-XGWMKZBJSA-N", "inchi": "InChI=1S/C19H26NO4/c1-3-20(2)15-9-13(10-16(20)18-17(15)24-18)23-19(22)14(11-21)12-7-5-4-6-8-12/h4-8,13-18,21H,3,9-11H2,1-2H3/q+1/t13-,14-,15+,16+,17+,18-,20?/m1/s1", "smiles": "CC[N+]1(C)[C@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@@H]21" }, { "compound_id": 2122941, "pref_name": "AMANTADINE HYDROCHLORIDE", "inchikey": "WOLHOYHSEKDWQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17N.ClH/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;/h7-9H,1-6,11H2;1H", "smiles": "Cl.NC12CC3CC(CC(C3)C1)C2" }, { "compound_id": 2126226, "pref_name": "CHLORAL HYDRATE", "inchikey": "RNFNDJAIBTYOQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H", "smiles": "OC(O)C(Cl)(Cl)Cl" }, { "compound_id": 2323766, "pref_name": "NABIXIMOLS", "inchikey": "SSNHGLKFJISNTR-DYSNNVSPSA-N", "inchi": "InChI=1S/2C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15;1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,16-17,22H,5-10H2,1-4H3;11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t16-,17-;17-,18+/m10/s1", "smiles": "C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O.CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21" }, { "compound_id": 2324533, "pref_name": "DALOSIRVAT", "inchikey": "AOCDRSSVFUCURK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O4/c19-15(13-4-2-1-3-5-13)7-8-16(20)14-6-9-17-18(12-14)22-11-10-21-17/h1-6,9,12H,7-8,10-11H2", "smiles": "O=C(CCC(=O)c1ccc2c(c1)OCCO2)c1ccccc1" }, { "compound_id": 2318574, "pref_name": "PYRVINIUM", "inchikey": "QMHSXPLYMTVAMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H28N3/c1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5/h6-18H,1-5H3/q+1", "smiles": "Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1" }, { "compound_id": 2318990, "pref_name": "TEMSAVIR", "inchikey": "QRPZBKAMSFHVRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23N7O4/c1-15-27-14-31(28-15)22-20-19(18(35-2)13-26-22)17(12-25-20)21(32)24(34)30-10-8-29(9-11-30)23(33)16-6-4-3-5-7-16/h3-7,12-14,25H,8-11H2,1-2H3", "smiles": "COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12" }, { "compound_id": 2125514, "pref_name": "TRIAMCINOLONE ACETONIDE", "inchikey": "YNDXUCZADRHECN-JNQJZLCISA-N", "inchi": "InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1", "smiles": "CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1" }, { "compound_id": 2123564, "pref_name": "CYPROHEPTADINE HYDROCHLORIDE", "inchikey": "ZPMVNZLARAEGHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21N.ClH/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21;/h2-11H,12-15H2,1H3;1H", "smiles": "CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1.Cl" }, { "compound_id": 2321918, "pref_name": "PERBORIC ACID", "inchikey": "PNIJRIIGBGFYHF-UHFFFAOYSA-N", "inchi": "InChI=1S/B2H4O8/c3-1(4)7-9-2(5,6)10-8-1/h3-6H/q-2", "smiles": "O[B-]1(O)OO[B-](O)(O)OO1" }, { "compound_id": 2128202, "pref_name": "SILVER NITRATE", "inchikey": "SQGYOTSLMSWVJD-UHFFFAOYSA-N", "inchi": "InChI=1S/Ag.NO3/c;2-1(3)4/q+1;-1", "smiles": "O=[N+]([O-])[O-].[Ag+]" }, { "compound_id": 2127868, "pref_name": "PLITIDEPSIN", "inchikey": "UUSZLLQJYRSZIS-LXNNNBEUSA-N", "inchi": "InChI=1S/C57H87N7O15/c1-15-33(8)46-44(66)29-45(67)79-49(32(6)7)48(68)34(9)50(69)58-39(26-30(2)3)54(73)64-25-17-19-41(64)56(75)62(13)43(28-37-20-22-38(77-14)23-21-37)57(76)78-36(11)47(52(71)59-46)60-51(70)42(27-31(4)5)61(12)55(74)40-18-16-24-63(40)53(72)35(10)65/h20-23,30-34,36,39-44,46-47,49,66H,15-19,24-29H2,1-14H3,(H,58,69)(H,59,71)(H,60,70)/t33-,34-,36+,39-,40-,41-,42+,43-,44-,46+,47-,49-/m0/s1", "smiles": "CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)C(C)=O)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@H](C(C)C)OC(=O)C[C@@H]1O" }, { "compound_id": 2320142, "pref_name": "ANILERIDINE", "inchikey": "LKYQLAWMNBFNJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3", "smiles": "CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1" }, { "compound_id": 2324954, "pref_name": "ELINZANETANT", "inchikey": "DWRIJNIPBUFCQS-DQEYMECFSA-N", "inchi": "InChI=1S/C33H35F7N4O3/c1-19-9-23(34)5-6-26(19)27-13-29(44-16-25-18-47-8-7-43(25)15-24(44)17-45)41-14-28(27)42(4)30(46)31(2,3)20-10-21(32(35,36)37)12-22(11-20)33(38,39)40/h5-6,9-14,24-25,45H,7-8,15-18H2,1-4H3/t24-,25-/m0/s1", "smiles": "Cc1cc(F)ccc1-c1cc(N2C[C@H]3COCCN3C[C@H]2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1" }, { "compound_id": 2319345, "pref_name": "PAFURAMIDINE", "inchikey": "UKOQVLAXCBRRGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N4O3/c1-25-23-19(21)15-7-3-13(4-8-15)17-11-12-18(27-17)14-5-9-16(10-6-14)20(22)24-26-2/h3-12H,1-2H3,(H2,21,23)(H2,22,24)", "smiles": "CONC(=N)c1ccc(-c2ccc(-c3ccc(C(=N)NOC)cc3)o2)cc1" }, { "compound_id": 2126893, "pref_name": "GUADECITABINE", "inchikey": "GUWXKKAWLCENJA-WGWHJZDNSA-N", "inchi": "InChI=1S/C18H24N9O10P/c19-16-22-6-27(18(31)25-16)12-2-8(9(3-28)35-12)37-38(32,33)34-4-10-7(29)1-11(36-10)26-5-21-13-14(26)23-17(20)24-15(13)30/h5-12,28-29H,1-4H2,(H,32,33)(H2,19,25,31)(H3,20,23,24,30)/t7-,8-,9+,10+,11+,12+/m0/s1", "smiles": "Nc1ncn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3O)[C@@H](CO)O2)c(=O)n1" }, { "compound_id": 2124064, "pref_name": "FROVATRIPTAN SUCCINATE", "inchikey": "CUETXFMONOSVJA-KLQYNRQASA-N", "inchi": "InChI=1S/C14H17N3O.C4H6O4.H2O/c1-16-9-3-5-13-11(7-9)10-6-8(14(15)18)2-4-12(10)17-13;5-3(6)1-2-4(7)8;/h2,4,6,9,16-17H,3,5,7H2,1H3,(H2,15,18);1-2H2,(H,5,6)(H,7,8);1H2/t9-;;/m1../s1", "smiles": "CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1.O.O=C(O)CCC(=O)O" }, { "compound_id": 2318837, "pref_name": "COMBRETASTATIN A-1", "inchikey": "YUSYSJSHVJULID-WAYWQWQTSA-N", "inchi": "InChI=1S/C18H20O6/c1-21-13-8-7-12(16(19)17(13)20)6-5-11-9-14(22-2)18(24-4)15(10-11)23-3/h5-10,19-20H,1-4H3/b6-5-", "smiles": "COc1ccc(/C=C\\c2cc(OC)c(OC)c(OC)c2)c(O)c1O" }, { "compound_id": 2128411, "pref_name": "TELOTRISTAT ETHYL", "inchikey": "MDSQOJYHHZBZKA-GBXCKJPGSA-N", "inchi": "InChI=1S/C27H26ClF3N6O3/c1-3-39-25(38)20(32)12-16-4-6-17(7-5-16)21-14-23(35-26(33)34-21)40-24(27(29,30)31)19-9-8-18(28)13-22(19)37-11-10-15(2)36-37/h4-11,13-14,20,24H,3,12,32H2,1-2H3,(H2,33,34,35)/t20-,24+/m0/s1", "smiles": "CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)cc1" }, { "compound_id": 2125055, "pref_name": "PRETOMANID", "inchikey": "ZLHZLMOSPGACSZ-NSHDSACASA-N", "inchi": "InChI=1S/C14H12F3N3O5/c15-14(16,17)25-10-3-1-9(2-4-10)7-23-11-5-19-6-12(20(21)22)18-13(19)24-8-11/h1-4,6,11H,5,7-8H2/t11-/m0/s1", "smiles": "O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OC(F)(F)F)cc1)C2" }, { "compound_id": 2132918, "pref_name": "FLUDARABINE", "inchikey": "HBUBKKRHXORPQB-FJFJXFQQSA-N", "inchi": "InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6+,9-/m1/s1", "smiles": "Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O" }, { "compound_id": 2138028, "pref_name": "5,6-DEHYDRONORKETAMINE", "inchikey": "BXBPJMHHWPXBJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12ClNO/c13-10-6-2-1-5-9(10)12(14)8-4-3-7-11(12)15/h1-3,5-7H,4,8,14H2", "smiles": "NC1(c2ccccc2Cl)CCC=CC1=O" }, { "compound_id": 2324655, "pref_name": "M4344", "inchikey": "QAYHKBLKSXWOEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H29F2N9O3/c26-16-9-30-23-20(22(28)32-36(23)12-16)24(37)31-19-11-29-10-18(27)21(19)34-3-1-15(2-4-34)25(38)35-7-5-33(6-8-35)17-13-39-14-17/h9-12,15,17H,1-8,13-14H2,(H2,28,32)(H,31,37)", "smiles": "Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1" }, { "compound_id": 2123063, "pref_name": "ASPIRIN", "inchikey": "BSYNRYMUTXBXSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)", "smiles": "CC(=O)Oc1ccccc1C(=O)O" }, { "compound_id": 2124587, "pref_name": "MEPHENYTOIN", "inchikey": "GMHKMTDVRCWUDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O2/c1-3-12(9-7-5-4-6-8-9)10(15)14(2)11(16)13-12/h4-8H,3H2,1-2H3,(H,13,16)", "smiles": "CCC1(c2ccccc2)NC(=O)N(C)C1=O" }, { "compound_id": 2323742, "pref_name": "LORATADINE", "inchikey": "JCCNYMKQOSZNPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3", "smiles": "CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1" }, { "compound_id": 2123277, "pref_name": "CALCIUM ACETATE", "inchikey": "VSGNNIFQASZAOI-UHFFFAOYSA-L", "inchi": "InChI=1S/2C2H4O2.Ca/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2", "smiles": "CC(=O)[O-].CC(=O)[O-].[Ca+2]" }, { "compound_id": 2126287, "pref_name": "CLOMIPHENE", "inchikey": "GKIRPKYJQBWNGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3", "smiles": "CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1" }, { "compound_id": 2125712, "pref_name": "AGG-523", "inchikey": "CBUQIOYQSSZVDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21ClN4O4/c1-29(17-8-3-2-4-9-17)15-22(31)28-23(16-7-5-10-18(13-16)30(33)34)20-14-21(26)19-11-6-12-27-24(19)25(20)32/h2-14,23,32H,15H2,1H3,(H,28,31)", "smiles": "CN(CC(=O)NC(c1cccc([N+](=O)[O-])c1)c1cc(Cl)c2cccnc2c1O)c1ccccc1" }, { "compound_id": 2137614, "pref_name": "PENICILLOATE", "inchikey": "HCYWNSXLUZRKJX-RWMBFGLXSA-N", "inchi": "InChI=1S/C16H20N2O5S/c1-16(2)12(15(22)23)18-13(24-16)11(14(20)21)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/t11-,12-,13+/m0/s1", "smiles": "CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)O)N[C@H]1C(=O)O" }, { "compound_id": 2127950, "pref_name": "PUMOSETRAG", "inchikey": "AFUWQWYPPZFWCO-LBPRGKRZSA-N", "inchi": "InChI=1S/C15H17N3O2S/c19-13-10(7-16-11-3-6-21-14(11)13)15(20)17-12-8-18-4-1-9(12)2-5-18/h3,6-7,9,12H,1-2,4-5,8H2,(H,16,19)(H,17,20)/t12-/m0/s1", "smiles": "O=C(N[C@H]1CN2CCC1CC2)c1c[nH]c2ccsc2c1=O" }, { "compound_id": 2321677, "pref_name": "SOFPIRONIUM BROMIDE", "inchikey": "FIAFMTCUJCWADZ-JOFREBOKSA-M", "inchi": "InChI=1S/C22H32NO5.BrH/c1-3-27-20(24)16-23(2)14-13-19(15-23)28-21(25)22(26,18-11-7-8-12-18)17-9-5-4-6-10-17;/h4-6,9-10,18-19,26H,3,7-8,11-16H2,1-2H3;1H/q+1;/p-1/t19-,22+,23?;/m1./s1", "smiles": "CCOC(=O)C[N+]1(C)CC[C@@H](OC(=O)[C@](O)(c2ccccc2)C2CCCC2)C1.[Br-]" }, { "compound_id": 2321703, "pref_name": "ESTRADIOL BENZOATE", "inchikey": "UYIFTLBWAOGQBI-BZDYCCQFSA-N", "inchi": "InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1", "smiles": "C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O" }, { "compound_id": 2321572, "pref_name": "BELZUTIFAN", "inchikey": "LOMMPXLFBTZENJ-ZACQAIPSSA-N", "inchi": "InChI=1S/C17H12F3NO4S/c1-26(23,24)12-3-2-11(13-14(12)17(22)16(20)15(13)19)25-10-5-8(7-21)4-9(18)6-10/h2-6,15-17,22H,1H3/t15-,16-,17+/m1/s1", "smiles": "CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)[C@H](F)[C@@H]2F" }, { "compound_id": 2138130, "pref_name": "EDDP+", "inchikey": "SCIYBRNSSXZMKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,16H,4,15H2,1-3H3/q+1", "smiles": "CCC1=[N+](C)C(C)CC1(c1ccccc1)c1ccccc1" }, { "compound_id": 2138179, "pref_name": "4-OXO-4-(3-PYRIDYL)-BUTANOIC ACID", "inchikey": "JGSUNMCABQUBOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6H,3-4H2,(H,12,13)", "smiles": "O=C(O)CCC(=O)c1cccnc1" }, { "compound_id": 2124468, "pref_name": "LEVODOPA", "inchikey": "WTDRDQBEARUVNC-LURJTMIESA-N", "inchi": "InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1", "smiles": "N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O" }, { "compound_id": 2123214, "pref_name": "BLEOMYCIN SULFATE", "inchikey": "WUIABRMSWOKTOF-OYALTWQYSA-O", "inchi": "InChI=1S/C55H83N17O21S3.H2O4S/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6;1-5(2,3)4/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88);(H2,1,2,3,4)/p+1/t21-,22+,23+,24-,25-,29-,30+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,53+,54-;/m0./s1", "smiles": "Cc1c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCc1nc(-c2nc(C(=O)NCCC[S+](C)C)cs2)cs1)[C@@H](C)O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1.O=S(=O)(O)O" }, { "compound_id": 2321908, "pref_name": "RETASPIMYCIN HYDROCHLORIDE", "inchikey": "OIRUWDYJGMHDHJ-AFXVCOSJSA-N", "inchi": "InChI=1S/C31H45N3O8.ClH/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35;/h8-11,15-17,19,24-25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38);1H/b11-9-,18-10+,20-15+;/t17-,19+,24+,25+,27-,29+;/m1./s1", "smiles": "C=CCNc1c(O)cc2c(O)c1C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\\C=C(/C)C(=O)N2.Cl" }, { "compound_id": 2128522, "pref_name": "TRANYLCYPROMINE", "inchikey": "AELCINSCMGFISI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2", "smiles": "NC1CC1c1ccccc1" }, { "compound_id": 2319684, "pref_name": "HUMAN C-PEPTIDE", "inchikey": "VOUAQYXWVJDEQY-QENPJCQMSA-N", "inchi": "InChI=1S/C129H211N35O48/c1-58(2)42-77(155-113(195)74(31-39-102(184)185)151-127(209)105(65(15)16)162-114(196)71(25-32-88(131)167)145-95(174)54-141-126(208)104(64(13)14)161-115(197)72(26-33-89(132)168)150-118(200)80(45-61(7)8)156-121(203)83(48-103(186)187)159-112(194)73(30-38-101(182)183)148-107(189)67(18)143-109(191)69(130)24-36-99(178)179)111(193)138-50-93(172)135-49-92(171)136-55-98(177)163-40-20-22-86(163)124(206)140-51-94(173)142-66(17)106(188)137-52-96(175)146-84(56-165)122(204)157-81(46-62(9)10)119(201)152-75(27-34-90(133)169)128(210)164-41-21-23-87(164)125(207)160-78(43-59(3)4)116(198)144-68(19)108(190)154-79(44-60(5)6)117(199)149-70(29-37-100(180)181)110(192)139-53-97(176)147-85(57-166)123(205)158-82(47-63(11)12)120(202)153-76(129(211)212)28-35-91(134)170/h58-87,104-105,165-166H,20-57,130H2,1-19H3,(H2,131,167)(H2,132,168)(H2,133,169)(H2,134,170)(H,135,172)(H,136,171)(H,137,188)(H,138,193)(H,139,192)(H,140,206)(H,141,208)(H,142,173)(H,143,191)(H,144,198)(H,145,174)(H,146,175)(H,147,176)(H,148,189)(H,149,199)(H,150,200)(H,151,209)(H,152,201)(H,153,202)(H,154,190)(H,155,195)(H,156,203)(H,157,204)(H,158,205)(H,159,194)(H,160,207)(H,161,197)(H,162,196)(H,178,179)(H,180,181)(H,182,183)(H,184,185)(H,186,187)(H,211,212)/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,104-,105-/m0/s1", "smiles": "CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O" }, { "compound_id": 2131179, "pref_name": "ENALAPRIL", "inchikey": "GBXSMTUPTTWBMN-XIRDDKMYSA-N", "inchi": "InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1", "smiles": "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O" }, { "compound_id": 2130877, "pref_name": "PATUPILONE", "inchikey": "QXRSDHAAWVKZLJ-PVYNADRNSA-N", "inchi": "InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1", "smiles": "C/C(=C\\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1" }, { "compound_id": 2127322, "pref_name": "MENAQUINONE 7", "inchikey": "RAKQPZMEYJZGPI-LJWNYQGCSA-N", "inchi": "InChI=1S/C46H64O2/c1-34(2)18-12-19-35(3)20-13-21-36(4)22-14-23-37(5)24-15-25-38(6)26-16-27-39(7)28-17-29-40(8)32-33-42-41(9)45(47)43-30-10-11-31-44(43)46(42)48/h10-11,18,20,22,24,26,28,30-32H,12-17,19,21,23,25,27,29,33H2,1-9H3/b35-20+,36-22+,37-24+,38-26+,39-28+,40-32+", "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O" }, { "compound_id": 2318705, "pref_name": "BITHIONOLATE SODIUM", "inchikey": "FNYZFZRGBBCWBI-UHFFFAOYSA-L", "inchi": "InChI=1S/C12H6Cl4O2S.2Na/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18;;/h1-4,17-18H;;/q;2*+1/p-2", "smiles": "[Na+].[Na+].[O-]c1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1[O-]" }, { "compound_id": 2321837, "pref_name": "AFTOBETIN", "inchikey": "NRZNTGUFHSJBTD-HKOYGPOVSA-N", "inchi": "InChI=1S/C26H32N2O5/c1-30-11-12-31-13-14-32-15-16-33-26(29)24(20-27)18-21-5-6-23-19-25(8-7-22(23)17-21)28-9-3-2-4-10-28/h5-8,17-19H,2-4,9-16H2,1H3/b24-18+", "smiles": "COCCOCCOCCOC(=O)/C(C#N)=C/c1ccc2cc(N3CCCCC3)ccc2c1" }, { "compound_id": 2324302, "pref_name": "CEFILAVANCIN", "inchikey": "OGUAFUAJSPORAH-KHCCTVBNSA-N", "inchi": "InChI=1S/C87H95Cl3N16O28S2/c1-33(2)20-45(94-5)74(117)100-62-66(112)36-11-14-49(43(88)22-36)130-51-24-38-25-52(70(51)134-85-71(69(115)68(114)53(31-107)132-85)133-55-29-87(4,93)72(116)34(3)129-55)131-50-15-12-37(23-44(50)89)67(113)63-81(124)99-59(42-26-40(108)27-48(110)56(42)41-21-35(10-13-47(41)109)57(77(120)101-63)98-78(121)58(38)97-75(118)46(28-54(91)111)96-80(62)123)76(119)95-16-9-19-128-104-61(60-73(90)136-86(92)103-60)79(122)102-64-82(125)106-65(84(126)127)39(32-135-83(64)106)30-105-17-7-6-8-18-105/h6-8,10-15,17-18,21-27,33-34,45-46,53,55,57-59,62-64,66-69,71-72,83,85,94,107,112-116H,9,16,19-20,28-32,93H2,1-5H3,(H15-,91,92,95,96,97,98,99,100,101,102,103,104,108,109,110,111,117,118,119,120,121,122,123,124,126,127)/t34-,45+,46-,53+,55-,57+,58+,59-,62+,63-,64+,66+,67+,68+,69-,71+,72+,83+,85-,87-/m0/s1", "smiles": "CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCCO/N=C(\\C(=O)N[C@@H]4C(=O)N5C(C(=O)[O-])=C(C[n+]6ccccc6)CS[C@H]45)c4nc(N)sc4Cl)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O" }, { "compound_id": 2128428, "pref_name": "TERBOGREL", "inchikey": "XUTLOCQNGLJNSA-RGVLZGJSSA-N", "inchi": "InChI=1S/C23H27N5O2/c1-23(2,3)28-22(26-16-24)27-19-10-6-8-17(14-19)20(11-4-5-12-21(29)30)18-9-7-13-25-15-18/h6-11,13-15H,4-5,12H2,1-3H3,(H,29,30)(H2,26,27,28)/b20-11+", "smiles": "CC(C)(C)/N=C(\\NC#N)Nc1cccc(/C(=C\\CCCC(=O)O)c2cccnc2)c1" }, { "compound_id": 2123026, "pref_name": "ANILERIDINE PHOSPHATE", "inchikey": "FLQCEKVTYABVSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N2O2.H3O4P/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18;1-5(2,3)4/h3-11H,2,12-17,23H2,1H3;(H3,1,2,3,4)", "smiles": "CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1.O=P(O)(O)O" }, { "compound_id": 2123758, "pref_name": "DOXYCYCLINE CALCIUM", "inchikey": "GJPGCACMCURAKH-YQCFNCLSSA-L", "inchi": "InChI=1S/2C22H24N2O8.Ca/c2*1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h2*4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);/q;;+2/p-2/t2*7-,10+,14+,15-,17-,22-;/m00./s1", "smiles": "C[C@H]1c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.C[C@H]1c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.[Ca+2]" }, { "compound_id": 2124535, "pref_name": "MACIMORELIN ACETATE", "inchikey": "WVDSKQXKCDZXLH-OHIDFYLOSA-N", "inchi": "InChI=1S/C26H30N6O3.C2H4O2/c1-26(2,27)25(35)31-22(11-16-13-28-20-9-5-3-7-18(16)20)24(34)32-23(30-15-33)12-17-14-29-21-10-6-4-8-19(17)21;1-2(3)4/h3-10,13-15,22-23,28-29H,11-12,27H2,1-2H3,(H,30,33)(H,31,35)(H,32,34);1H3,(H,3,4)/t22-,23-;/m1./s1", "smiles": "CC(=O)O.CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC=O" }, { "compound_id": 2126959, "pref_name": "IBUTILIDE", "inchikey": "ALOBUEHUHMBRLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H36N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,20-21,23H,4-11,16-17H2,1-3H3", "smiles": "CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1" }, { "compound_id": 2124984, "pref_name": "PINACIDIL", "inchikey": "IVVNZDGDKPTYHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11/h5-8,10H,1-4H3,(H2,15,16,17,18)", "smiles": "CC(N/C(=N\\C#N)Nc1ccncc1)C(C)(C)C" }, { "compound_id": 2124466, "pref_name": "LEVOCARNITINE", "inchikey": "PHIQHXFUZVPYII-ZCFIWIBFSA-N", "inchi": "InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1", "smiles": "C[N+](C)(C)C[C@H](O)CC(=O)[O-]" }, { "compound_id": 2127587, "pref_name": "ODIPARCIL", "inchikey": "JRHNIQQUVJOPQC-AQNFWKISSA-N", "inchi": "InChI=1S/C15H16O6S/c1-7-4-12(17)21-11-5-8(2-3-9(7)11)20-15-14(19)13(18)10(16)6-22-15/h2-5,10,13-16,18-19H,6H2,1H3/t10-,13+,14-,15-/m1/s1", "smiles": "Cc1cc(=O)oc2cc(O[C@@H]3SC[C@@H](O)[C@H](O)[C@H]3O)ccc12" }, { "compound_id": 2132662, "pref_name": "TORCETRAPIB", "inchikey": "CMSGWTNRGKRWGS-NQIIRXRSSA-N", "inchi": "InChI=1S/C26H25F9N2O4/c1-4-18-12-21(19-11-15(24(27,28)29)6-7-20(19)37(18)23(39)41-5-2)36(22(38)40-3)13-14-8-16(25(30,31)32)10-17(9-14)26(33,34)35/h6-11,18,21H,4-5,12-13H2,1-3H3/t18-,21+/m1/s1", "smiles": "CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1CC" }, { "compound_id": 2126292, "pref_name": "CMX-2043", "inchikey": "MQXRTCVZPIHBLD-TUAOUCFPSA-N", "inchi": "InChI=1S/C16H26N2O6S2/c1-10(16(23)24)17-15(22)12(6-7-14(20)21)18-13(19)5-3-2-4-11-8-9-25-26-11/h10-12H,2-9H2,1H3,(H,17,22)(H,18,19)(H,20,21)(H,23,24)/t10-,11+,12-/m0/s1", "smiles": "C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCCC[C@@H]1CCSS1)C(=O)O" }, { "compound_id": 2123628, "pref_name": "DESMOPRESSIN ACETATE", "inchikey": "MLSVJHOYXJGGTR-IFHOVBQLSA-N", "inchi": "InChI=1S/C46H64N14O12S2.C2H4O2/c47-35(62)15-14-29-40(67)58-32(22-36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(66)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)57-31(42(69)55-29)20-25-6-2-1-3-7-25;1-2(3)4/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,58,67)(H,59,70)(H4,50,51,52);1H3,(H,3,4)/t28-,29+,30+,31+,32+,33+,34+;/m1./s1", "smiles": "CC(=O)O.N=C(N)NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O" }, { "compound_id": 2127746, "pref_name": "PERFOSFAMIDE", "inchikey": "VPAWVRUHMJVRHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15Cl2N2O4P/c8-2-4-11(5-3-9)16(13)10-7(15-12)1-6-14-16/h7,12H,1-6H2,(H,10,13)", "smiles": "O=P1(N(CCCl)CCCl)NC(OO)CCO1" }, { "compound_id": 2126486, "pref_name": "DIPYRONE", "inchikey": "LVWZTYCIRDMTEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17N3O4S/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,19,20)", "smiles": "Cc1c(N(C)CS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C" }, { "compound_id": 2127647, "pref_name": "OSI-027", "inchikey": "JROFGZPOBKIAEW-HAQNSBGRSA-N", "inchi": "InChI=1S/C21H22N6O3/c1-30-15-4-2-3-13-9-14(25-16(13)15)17-18-19(22)23-10-24-27(18)20(26-17)11-5-7-12(8-6-11)21(28)29/h2-4,9-12,25H,5-8H2,1H3,(H,28,29)(H2,22,23,24)/t11-,12-", "smiles": "COc1cccc2cc(-c3nc([C@H]4CC[C@H](C(=O)O)CC4)n4ncnc(N)c34)[nH]c12" }, { "compound_id": 2321590, "pref_name": "METHOPHOLINE", "inchikey": "YBCPYHQFUMNOJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24ClNO2/c1-22-11-10-15-12-19(23-2)20(24-3)13-17(15)18(22)9-6-14-4-7-16(21)8-5-14/h4-5,7-8,12-13,18H,6,9-11H2,1-3H3", "smiles": "COc1cc2c(cc1OC)C(CCc1ccc(Cl)cc1)N(C)CC2" }, { "compound_id": 2324879, "pref_name": "ULOTARONT", "inchikey": "ABDDQTDRAHXHOC-QMMMGPOBSA-N", "inchi": "InChI=1S/C9H13NOS/c1-10-6-8-9-7(2-4-11-8)3-5-12-9/h3,5,8,10H,2,4,6H2,1H3/t8-/m0/s1", "smiles": "CNC[C@@H]1OCCc2ccsc21" }, { "compound_id": 2128153, "pref_name": "SCOPOLAMINE HYDROBROMIDE", "inchikey": "WTGQALLALWYDJH-FRHDVWDXSA-N", "inchi": "InChI=1S/C17H21NO4.BrH/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10;/h2-6,11-16,19H,7-9H2,1H3;1H/t11-,12-,13-,14+,15+,16+;/m1./s1", "smiles": "Br.CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@@H]1O[C@H]12" }, { "compound_id": 2138139, "pref_name": "10-((4-OXOPIPERIDIN-1-YL)METHYL)CHROMENO[4,3,2-DE]PHTHALAZIN-3(2H)-ONE", "inchikey": "IOKIRBHBKCBKDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17N3O3/c24-13-6-8-23(9-7-13)11-12-4-5-16-15(10-12)19-18-14(20(25)22-21-19)2-1-3-17(18)26-16/h1-5,10H,6-9,11H2,(H,22,25)", "smiles": "O=C1CCN(Cc2ccc3c(c2)-c2n[nH]c(=O)c4cccc(c24)O3)CC1" }, { "compound_id": 2324417, "pref_name": "MITOQUINONE MESYLATE", "inchikey": "GVZFUVXPTPGOQT-UHFFFAOYSA-M", "inchi": "InChI=1S/C37H44O4P.CH4O3S/c1-29-33(35(39)37(41-3)36(40-2)34(29)38)27-19-8-6-4-5-7-9-20-28-42(30-21-13-10-14-22-30,31-23-15-11-16-24-31)32-25-17-12-18-26-32;1-5(2,3)4/h10-18,21-26H,4-9,19-20,27-28H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1", "smiles": "COC1=C(OC)C(=O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C(C)C1=O.CS(=O)(=O)[O-]" }, { "compound_id": 2127672, "pref_name": "PACRITINIB", "inchikey": "HWXVIOGONBBTBY-ONEGZZNKSA-N", "inchi": "InChI=1S/C28H32N4O3/c1-2-13-32(12-1)14-17-35-27-9-8-25-19-24(27)21-34-16-4-3-15-33-20-22-6-5-7-23(18-22)26-10-11-29-28(30-25)31-26/h3-11,18-19H,1-2,12-17,20-21H2,(H,29,30,31)/b4-3+", "smiles": "C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1" }, { "compound_id": 2125082, "pref_name": "PROPOXYPHENE NAPSYLATE", "inchikey": "GBKONKCASNNUQD-VGHSCWAPSA-N", "inchi": "InChI=1S/C22H29NO2.C10H8O3S.H2O/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10;/h6-15,18H,5,16-17H2,1-4H3;1-7H,(H,11,12,13);1H2/t18-,22+;;/m1../s1", "smiles": "CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C.O.O=S(=O)(O)c1ccc2ccccc2c1" }, { "compound_id": 2323675, "pref_name": "ARTEMISIN", "inchikey": "BLUAFEHZUWYNDE-XRNKLDBLSA-N", "inchi": "InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14+,15?/m1/s1", "smiles": "C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1C32OO4" }, { "compound_id": 2124167, "pref_name": "HOMATROPINE METHYLBROMIDE", "inchikey": "FUFVKLQESJNNAN-RIMUKSHESA-M", "inchi": "InChI=1S/C17H24NO3.BrH/c1-18(2)13-8-9-14(18)11-15(10-13)21-17(20)16(19)12-6-4-3-5-7-12;/h3-7,13-16,19H,8-11H2,1-2H3;1H/q+1;/p-1/t13-,14+,15+,16?;", "smiles": "C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](OC(=O)C(O)c1ccccc1)C2.[Br-]" }, { "compound_id": 2321114, "pref_name": "CEP-5214", "inchikey": "MLIFNJABMANKEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H28N2O3/c1-16(2)33-15-17-8-9-23-20(12-17)25-22-14-29-28(32)26(22)24-19-7-4-3-6-18(19)13-21(24)27(25)30(23)10-5-11-31/h3-4,6-9,12,16,31H,5,10-11,13-15H2,1-2H3,(H,29,32)", "smiles": "CC(C)OCc1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3" }, { "compound_id": 2321302, "pref_name": "OTX-008", "inchikey": "CQVAQQNDZCZBSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C52H72N8O8/c1-57(2)25-21-53-45(61)33-65-49-37-13-9-14-38(49)30-40-16-11-18-42(51(40)67-35-47(63)55-23-27-59(5)6)32-44-20-12-19-43(52(44)68-36-48(64)56-24-28-60(7)8)31-41-17-10-15-39(29-37)50(41)66-34-46(62)54-22-26-58(3)4/h9-20H,21-36H2,1-8H3,(H,53,61)(H,54,62)(H,55,63)(H,56,64)", "smiles": "CN(C)CCNC(=O)COc1c2cccc1Cc1cccc(c1OCC(=O)NCCN(C)C)Cc1cccc(c1OCC(=O)NCCN(C)C)Cc1cccc(c1OCC(=O)NCCN(C)C)C2" }, { "compound_id": 2128204, "pref_name": "SIMMITECAN", "inchikey": "XPVBLGRILRVSLF-UMSFTDKQSA-N", "inchi": "InChI=1S/C34H38N4O6/c1-3-8-23-24-17-21-19-38-28(18-26-25(31(38)39)20-43-32(40)34(26,42)4-2)30(21)35-27(24)9-10-29(23)44-33(41)37-15-11-22(12-16-37)36-13-6-5-7-14-36/h3,9-10,17-18,22,42H,1,4-8,11-16,19-20H2,2H3/t34-/m0/s1", "smiles": "C=CCc1c(OC(=O)N2CCC(N3CCCCC3)CC2)ccc2nc3c(cc12)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC" }, { "compound_id": 2321270, "pref_name": "EBROTIDINE", "inchikey": "ZQHFZHPUZXNPMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17BrN6O2S3/c15-10-1-3-12(4-2-10)26(22,23)19-9-18-5-6-24-7-11-8-25-14(20-11)21-13(16)17/h1-4,8-9H,5-7H2,(H,18,19)(H4,16,17,20,21)", "smiles": "N=C(N)Nc1nc(CSCCN/C=N/S(=O)(=O)c2ccc(Br)cc2)cs1" }, { "compound_id": 2128236, "pref_name": "SODIUM NITRATE", "inchikey": "VWDWKYIASSYTQR-UHFFFAOYSA-N", "inchi": "InChI=1S/NO3.Na/c2-1(3)4;/q-1;+1", "smiles": "O=[N+]([O-])[O-].[Na+]" }, { "compound_id": 2319031, "pref_name": "UPADACITINIB TARTRATE", "inchikey": "LATZVDXOTDYECD-UFTFXDLESA-N", "inchi": "InChI=1S/C17H19F3N6O.C4H6O6.4H2O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15;5-1(3(7)8)2(6)4(9)10;;;;/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27);1-2,5-6H,(H,7,8)(H,9,10);4*1H2/t10-,11+;;;;;/m1...../s1", "smiles": "CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12.O.O.O.O.O=C(O)C(O)C(O)C(=O)O" }, { "compound_id": 2125965, "pref_name": "BESIFLOXACIN", "inchikey": "QFFGVLORLPOAEC-SNVBAGLBSA-N", "inchi": "InChI=1S/C19H21ClFN3O3/c20-15-16-12(18(25)13(19(26)27)9-24(16)11-4-5-11)7-14(21)17(15)23-6-2-1-3-10(22)8-23/h7,9-11H,1-6,8,22H2,(H,26,27)/t10-/m1/s1", "smiles": "N[C@@H]1CCCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1" }, { "compound_id": 2320753, "pref_name": "AMPHETAMINE ASPARTATE", "inchikey": "DYOBNLAYPQSBLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N.C4H7NO4/c1-8(10)7-9-5-3-2-4-6-9;5-2(4(8)9)1-3(6)7/h2-6,8H,7,10H2,1H3;2H,1,5H2,(H,6,7)(H,8,9)", "smiles": "CC(N)Cc1ccccc1.NC(CC(=O)O)C(=O)O" }, { "compound_id": 2319032, "pref_name": "CILEXETIL", "inchikey": "VTDCYOLLYVAJSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O3/c1-8(2)12-10(11)13-9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3", "smiles": "CC(C)OC(=O)OC1CCCCC1" }, { "compound_id": 2318813, "pref_name": "ABX-464", "inchikey": "OZOGDCZJYVSUBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10ClF3N2O/c17-13-3-1-2-10-4-9-14(22-15(10)13)21-11-5-7-12(8-6-11)23-16(18,19)20/h1-9H,(H,21,22)", "smiles": "FC(F)(F)Oc1ccc(Nc2ccc3cccc(Cl)c3n2)cc1" }, { "compound_id": 2318963, "pref_name": "TEDISAMIL", "inchikey": "CTIRHWCPXYGDGF-HDICACEKSA-N", "inchi": "InChI=1S/C19H32N2/c1-2-8-19(7-1)17-11-20(9-15-3-4-15)12-18(19)14-21(13-17)10-16-5-6-16/h15-18H,1-14H2/t17-,18+", "smiles": "C1CCC2(C1)[C@H]1CN(CC3CC3)C[C@@H]2CN(CC2CC2)C1" }, { "compound_id": 2321966, "pref_name": "NORUCHOLIC ACID", "inchikey": "QYYDXDSPYPOWRO-JHMCBHKWSA-N", "inchi": "InChI=1S/C23H38O4/c1-13(10-20(26)27)16-4-5-17-21-18(7-9-23(16,17)3)22(2)8-6-15(24)11-14(22)12-19(21)25/h13-19,21,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16-,17+,18+,19+,21+,22+,23-/m1/s1", "smiles": "C[C@H](CC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C" }, { "compound_id": 2124759, "pref_name": "NERATINIB MALEATE", "inchikey": "VXZCUHNJXSIJIM-MEBGWEOYSA-N", "inchi": "InChI=1S/C30H29ClN6O3.C4H4O4/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22;5-3(6)1-2-4(7)8/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38);1-2H,(H,5,6)(H,7,8)/b9-7+;2-1-", "smiles": "CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C.O=C(O)/C=C\\C(=O)O" }, { "compound_id": 2127395, "pref_name": "MK-0873", "inchikey": "JJWKQXNHYDJXKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H18N4O3/c30-23-21-7-2-12-26-24(21)29(16-22(23)25(31)27-19-10-11-19)20-6-1-4-17(14-20)8-9-18-5-3-13-28(32)15-18/h1-7,12-16,19H,10-11H2,(H,27,31)", "smiles": "O=C(NC1CC1)c1cn(-c2cccc(C#Cc3ccc[n+]([O-])c3)c2)c2ncccc2c1=O" }, { "compound_id": 2126092, "pref_name": "BUNAZOSIN", "inchikey": "RHLJLALHBZGAFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27N5O3/c1-4-6-17(25)23-7-5-8-24(10-9-23)19-21-14-12-16(27-3)15(26-2)11-13(14)18(20)22-19/h11-12H,4-10H2,1-3H3,(H2,20,21,22)", "smiles": "CCCC(=O)N1CCCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1" }, { "compound_id": 2324483, "pref_name": "ZANDELISIB", "inchikey": "WPFUFWIHMYZXSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H38F2N8O/c1-31(2,20-22-8-4-5-9-23(22)21-12-14-39(3)15-13-21)38-28-35-29(40-16-18-42-19-17-40)37-30(36-28)41-25-11-7-6-10-24(25)34-27(41)26(32)33/h4-11,21,26H,12-20H2,1-3H3,(H,35,36,37,38)", "smiles": "CN1CCC(c2ccccc2CC(C)(C)Nc2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1" }, { "compound_id": 2318758, "pref_name": "ERGONOVINE MALEATE", "inchikey": "YREISLCRUMOYAY-IIPCNOPRSA-N", "inchi": "InChI=1S/C19H23N3O2.C4H4O4/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13;5-3(6)1-2-4(7)8/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24);1-2H,(H,5,6)(H,7,8)/b;2-1-/t11-,13+,17+;/m0./s1", "smiles": "C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.O=C(O)/C=C\\C(=O)O" }, { "compound_id": 2127278, "pref_name": "MAGNESIUM GLUCONATE", "inchikey": "CTUVIUYTHWPELF-IYEMJOQQSA-L", "inchi": "InChI=1S/2C6H12O7.Mg/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1", "smiles": "O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Mg+2]" }, { "compound_id": 2137720, "pref_name": "CYCLOSPORINE_M21", "inchikey": "MIIRLHRXLLVIMF-WKHWYDSQSA-N", "inchi": "InChI=1S/C61H109N11O12/c1-24-26-27-39(15)51(74)50-55(78)65-42(25-2)57(80)67(18)32-47(73)64-43(28-33(3)4)53(76)66-48(37(11)12)60(83)68(19)44(29-34(5)6)54(77)62-40(16)52(75)63-41(17)56(79)69(20)45(30-35(7)8)58(81)70(21)46(31-36(9)10)59(82)71(22)49(38(13)14)61(84)72(50)23/h24,26,33-46,48-51,74H,25,27-32H2,1-23H3,(H,62,77)(H,63,75)(H,64,73)(H,65,78)(H,66,76)/b26-24+/t39-,40+,41-,42+,43+,44+,45+,46+,48+,49+,50+,51-/m1/s1", "smiles": "C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C" }, { "compound_id": 2125208, "pref_name": "SAXAGLIPTIN", "inchikey": "AFNTWHMDBNQQPX-NHKADLRUSA-N", "inchi": "InChI=1S/C18H25N3O2.H2O/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17;/h10-15,23H,1-7,9,20H2;1H2/t10?,11?,12-,13+,14+,15-,17?,18?;/m1./s1", "smiles": "N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2.O" }, { "compound_id": 2128357, "pref_name": "TANDOSPIRONE CITRATE", "inchikey": "DMLGUJHNIWGCKM-DPFKZJTMSA-N", "inchi": "InChI=1S/C21H29N5O2.C6H8O7/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h3,6-7,15-18H,1-2,4-5,8-14H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t15-,16+,17+,18-;", "smiles": "O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1" }, { "compound_id": 2319723, "pref_name": "TRO-40303", "inchikey": "OBKBVSFXEIFOMS-YVABUZGXSA-N", "inchi": "InChI=1S/C26H47NO2/c1-18(2)8-6-9-19(3)21-11-12-22-20-10-13-24(27-29)26(5,15-7-17-28)23(20)14-16-25(21,22)4/h18-23,28-29H,6-17H2,1-5H3/b27-24+/t19-,20+,21-,22+,23+,25-,26-/m1/s1", "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC/C(=N\\O)[C@](C)(CCCO)[C@H]3CC[C@@]21C" }, { "compound_id": 2125785, "pref_name": "AMPRELOXETINE", "inchikey": "TZIALEBTHQWNAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18F3NO/c19-14-9-16(20)18(17(21)10-14)23-11-13-3-1-2-4-15(13)12-5-7-22-8-6-12/h1-4,9-10,12,22H,5-8,11H2", "smiles": "Fc1cc(F)c(OCc2ccccc2C2CCNCC2)c(F)c1" }, { "compound_id": 2127887, "pref_name": "POZIOTINIB", "inchikey": "LPFWVDIFUFFKJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21Cl2FN4O3/c1-3-20(31)30-8-6-13(7-9-30)33-19-10-14-17(11-18(19)32-2)27-12-28-23(14)29-16-5-4-15(24)21(25)22(16)26/h3-5,10-13H,1,6-9H2,2H3,(H,27,28,29)", "smiles": "C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)CC1" }, { "compound_id": 2318935, "pref_name": "APLAVIROC HYDROCHLORIDE", "inchikey": "QNNBMSGFNQRUEH-PQQSRXGVSA-N", "inchi": "InChI=1S/C33H43N3O6.ClH/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40;/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40);1H/t28-,29-;/m1./s1", "smiles": "CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl" }, { "compound_id": 2324744, "pref_name": "SC-43", "inchikey": "QIBWSQJZKMUZAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13ClF3N3O2/c22-19-9-6-15(11-18(19)21(23,24)25)28-20(29)27-14-2-1-3-17(10-14)30-16-7-4-13(12-26)5-8-16/h1-11H,(H2,27,28,29)", "smiles": "N#Cc1ccc(Oc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cc1" }, { "compound_id": 2319364, "pref_name": "TETRADECYLTHIOACETIC ACID", "inchikey": "IPBCWPPBAWQYOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-15-16(17)18/h2-15H2,1H3,(H,17,18)", "smiles": "CCCCCCCCCCCCCCSCC(=O)O" }, { "compound_id": 2321397, "pref_name": "CALCIUM PHOSPHATE, DIBASIC", "inchikey": "FUFJGUQYACFECW-UHFFFAOYSA-L", "inchi": "InChI=1S/Ca.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+2;/p-2", "smiles": "O=P([O-])([O-])O.[Ca+2]" }, { "compound_id": 2322006, "pref_name": "LEVOPROPOXYPHENE NAPSYLATE", "inchikey": "VZPXFHVJUUSVLH-VNJAQMQMSA-N", "inchi": "InChI=1S/C22H29NO2.C10H8O3S/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h6-15,18H,5,16-17H2,1-4H3;1-7H,(H,11,12,13)/t18-,22+;/m0./s1", "smiles": "CCC(=O)O[C@@](Cc1ccccc1)(c1ccccc1)[C@@H](C)CN(C)C.O=S(=O)(O)c1ccc2ccccc2c1" }, { "compound_id": 2126025, "pref_name": "BMS-777607", "inchikey": "VNBRGSXVFBYQNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H19ClF2N4O4/c1-2-35-19-10-12-32(16-6-3-14(27)4-7-16)25(34)21(19)24(33)31-15-5-8-18(17(28)13-15)36-20-9-11-30-23(29)22(20)26/h3-13H,2H2,1H3,(H2,29,30)(H,31,33)", "smiles": "CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1" }, { "compound_id": 2127258, "pref_name": "LUMATEPERONE", "inchikey": "HOIIHACBCFLJET-SFTDATJTSA-N", "inchi": "InChI=1S/C24H28FN3O/c1-26-14-15-28-21-11-13-27(16-20(21)19-4-2-5-22(26)24(19)28)12-3-6-23(29)17-7-9-18(25)10-8-17/h2,4-5,7-10,20-21H,3,6,11-16H2,1H3/t20-,21-/m0/s1", "smiles": "CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12" }, { "compound_id": 2125318, "pref_name": "SULFACYTINE", "inchikey": "SIBQAECNSSQUOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N4O3S/c1-2-16-8-7-11(14-12(16)17)15-20(18,19)10-5-3-9(13)4-6-10/h3-8H,2,13H2,1H3,(H,14,15,17)", "smiles": "CCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O" }, { "compound_id": 2126506, "pref_name": "DOPEXAMINE", "inchikey": "RYBJORHCUPVNMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H32N2O2/c25-21-11-10-20(18-22(21)26)13-17-24-15-7-2-1-6-14-23-16-12-19-8-4-3-5-9-19/h3-5,8-11,18,23-26H,1-2,6-7,12-17H2", "smiles": "Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O" }, { "compound_id": 2321549, "pref_name": "AFACIFENACIN", "inchikey": "IJUMFEAYOMCXAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26F3N3O2/c28-27(29,30)35-22-10-6-7-19(17-22)18-32-15-13-21(14-16-32)33-25(20-8-2-1-3-9-20)23-11-4-5-12-24(23)31-26(33)34/h1-12,17,21,25H,13-16,18H2,(H,31,34)", "smiles": "O=C1Nc2ccccc2C(c2ccccc2)N1C1CCN(Cc2cccc(OC(F)(F)F)c2)CC1" }, { "compound_id": 2123915, "pref_name": "ETHANOLAMINE OLEATE", "inchikey": "KGWDUNBJIMUFAP-KVVVOXFISA-N", "inchi": "InChI=1S/C18H34O2.C2H7NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3-1-2-4/h9-10H,2-8,11-17H2,1H3,(H,19,20);4H,1-3H2/b10-9-;", "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)O.NCCO" }, { "compound_id": 2324058, "pref_name": "DEXAMETHASONE SODIUM PHOSPHATE", "inchikey": "PLCQGRYPOISRTQ-FCJDYXGNSA-L", "inchi": "InChI=1S/C22H30FO8P.2Na/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;;/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);;/q;2*+1/p-2/t12-,15+,16+,17+,19+,20+,21+,22+;;/m1../s1", "smiles": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+]" }, { "compound_id": 2320810, "pref_name": "NOVOBIOCIN", "inchikey": "YJQPYGGHQPGBLI-KGSXXDOSSA-N", "inchi": "InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1", "smiles": "CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C" }, { "compound_id": 2125774, "pref_name": "AMITRIPTYLINE", "inchikey": "KRMDCWKBEZIMAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3", "smiles": "CN(C)CCC=C1c2ccccc2CCc2ccccc21" }, { "compound_id": 2133662, "pref_name": "MALTOSE", "inchikey": "GUBGYTABKSRVRQ-QUYVBRFLSA-N", "inchi": "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1", "smiles": "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" }, { "compound_id": 2318754, "pref_name": "CENTANAFADINE HYDROCHLORIDE", "inchikey": "ACVMJAJGCQUPKX-LIOBNPLQSA-N", "inchi": "InChI=1S/C15H15N.ClH/c1-2-4-12-7-13(6-5-11(12)3-1)15-8-14(15)9-16-10-15;/h1-7,14,16H,8-10H2;1H/t14-,15+;/m1./s1", "smiles": "Cl.c1ccc2cc([C@]34CNC[C@H]3C4)ccc2c1" }, { "compound_id": 2124496, "pref_name": "LINEZOLID", "inchikey": "TYZROVQLWOKYKF-ZDUSSCGKSA-N", "inchi": "InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1", "smiles": "CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1" }, { "compound_id": 2124804, "pref_name": "NOVOBIOCIN SODIUM", "inchikey": "WWPRGAYLRGSOSU-RNROJPEYSA-M", "inchi": "InChI=1S/C31H36N2O11.Na/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29;/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37);/q;+1/p-1/t23-,25+,26-,29-;/m1./s1", "smiles": "CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C.[Na+]" }, { "compound_id": 2137749, "pref_name": "SIMVASTATIN ACID", "inchikey": "XWLXKKNPFMNSFA-HGQWONQESA-N", "inchi": "InChI=1S/C25H40O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1", "smiles": "CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21" }, { "compound_id": 2322401, "pref_name": "AZD3514", "inchikey": "JMEYDSHPKCSIJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32F3N7O2/c1-18(36)33-14-12-32(13-15-33)16-17-37-21-4-2-19(3-5-21)20-8-10-34(11-9-20)23-7-6-22-29-30-24(25(26,27)28)35(22)31-23/h2-5,20H,6-17H2,1H3", "smiles": "CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1" }, { "compound_id": 2323731, "pref_name": "VLX-600", "inchikey": "UQOSBPRTQFFUOA-NHDPSOOVSA-N", "inchi": "InChI=1S/C17H15N7/c1-10-6-5-7-12-14(10)19-16-15(12)22-24-17(20-16)23-21-11(2)13-8-3-4-9-18-13/h3-9H,1-2H3,(H2,19,20,23,24)/b21-11-", "smiles": "C/C(=N/Nc1nnc2c(n1)[nH]c1c(C)cccc12)c1ccccn1" }, { "compound_id": 2322169, "pref_name": "VALNIVUDINE", "inchikey": "FJRRWJMFUNGZBJ-RBVMOCNTSA-N", "inchi": "InChI=1S/C27H35N3O6/c1-4-5-6-7-17-8-10-18(11-9-17)21-12-19-14-30(27(33)29-25(19)36-21)23-13-20(31)22(35-23)15-34-26(32)24(28)16(2)3/h8-12,14,16,20,22-24,31H,4-7,13,15,28H2,1-3H3/t20-,22+,23+,24-/m0/s1", "smiles": "CCCCCc1ccc(-c2cc3cn([C@H]4C[C@H](O)[C@@H](COC(=O)[C@@H](N)C(C)C)O4)c(=O)nc3o2)cc1" }, { "compound_id": 2320020, "pref_name": "ANDROGRAPHOLIDE", "inchikey": "BOJKULTULYSRAS-OTESTREVSA-N", "inchi": "InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1", "smiles": "C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1O" }, { "compound_id": 2318938, "pref_name": "ACOLBIFENE", "inchikey": "DUYNJNWVGIWJRI-LJAQVGFWSA-N", "inchi": "InChI=1S/C29H31NO4/c1-20-26-14-11-24(32)19-27(26)34-29(28(20)21-5-9-23(31)10-6-21)22-7-12-25(13-8-22)33-18-17-30-15-3-2-4-16-30/h5-14,19,29,31-32H,2-4,15-18H2,1H3/t29-/m0/s1", "smiles": "CC1=C(c2ccc(O)cc2)[C@H](c2ccc(OCCN3CCCCC3)cc2)Oc2cc(O)ccc21" }, { "compound_id": 2318749, "pref_name": "DONITRIPTAN", "inchikey": "SOHCKWZVTCTQBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25N5O2/c24-8-7-18-15-26-22-6-5-20(13-21(18)22)30-16-23(29)28-11-9-27(10-12-28)19-3-1-17(14-25)2-4-19/h1-6,13,15,26H,7-12,16,24H2", "smiles": "N#Cc1ccc(N2CCN(C(=O)COc3ccc4[nH]cc(CCN)c4c3)CC2)cc1" }, { "compound_id": 2320873, "pref_name": "RO-5028442", "inchikey": "QZXVLRCMAHJVIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H28ClN3O2/c1-27(2)13-14-29-16-21(20-8-7-19(26)15-23(20)29)24(30)28-11-9-25(10-12-28)22-6-4-3-5-18(22)17-31-25/h3-8,15-16H,9-14,17H2,1-2H3", "smiles": "CN(C)CCn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2ccc(Cl)cc21" }, { "compound_id": 2321134, "pref_name": "ELATINE", "inchikey": "KOWWOODYPWDWOJ-NNXCXUQRSA-N", "inchi": "InChI=1S/C38H50N2O10/c1-7-39-17-35(18-48-33(43)21-10-8-9-11-24(21)40-27(41)14-20(2)32(40)42)13-12-26(45-4)37-23-15-22-25(44-3)16-36(28(23)29(22)46-5)38(34(37)39,50-19-49-36)31(47-6)30(35)37/h8-11,20,22-23,25-26,28-31,34H,7,12-19H2,1-6H3/t20-,22+,23+,25-,26-,28+,29-,30+,31-,34?,35-,36+,37-,38-/m0/s1", "smiles": "CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34C1[C@@]1(OCO[C@@]15C[C@H](OC)[C@H]1C[C@@H]3[C@@H]5[C@H]1OC)[C@@H](OC)[C@H]24" }, { "compound_id": 2319141, "pref_name": "SELETALISIB", "inchikey": "LNLJHGXOFYUARS-OAQYLSRUSA-N", "inchi": "InChI=1S/C23H14ClF3N6O/c24-16-6-1-4-13-10-15(18(31-19(13)16)14-5-3-9-33(34)11-14)21(23(25,26)27)32-22-20-17(29-12-30-22)7-2-8-28-20/h1-12,21H,(H,29,30,32)/t21-/m1/s1", "smiles": "[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3cccnc23)C(F)(F)F)c1" }, { "compound_id": 2123449, "pref_name": "CHOLIC ACID", "inchikey": "BHQCQFFYRZLCQQ-OELDTZBJSA-N", "inchi": "InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1", "smiles": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O" }, { "compound_id": 2321796, "pref_name": "LIDORESTAT", "inchikey": "KYHVTMFADJNSGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11F3N2O2S/c19-11-6-12(20)18-17(16(11)21)22-14(26-18)5-9-7-23(8-15(24)25)13-4-2-1-3-10(9)13/h1-4,6-7H,5,8H2,(H,24,25)", "smiles": "O=C(O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccccc21" }, { "compound_id": 2320904, "pref_name": "SPEBRUTINIB BESYLATE", "inchikey": "ABSXPNGWJFAPRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22FN5O3.C6H6O3S/c1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2;7-10(8,9)6-4-2-1-3-5-6/h3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28);1-5H,(H,7,8,9)", "smiles": "C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1.O=S(=O)(O)c1ccccc1" }, { "compound_id": 2123710, "pref_name": "DIMERCAPROL", "inchikey": "WQABCVAJNWAXTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2", "smiles": "OCC(S)CS" }, { "compound_id": 2137800, "pref_name": "BENZOPHENONE", "inchikey": "UZEKJKOIIZBJFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14ClN3O2/c1-11-19-20-16(10-22)21(11)15-8-7-13(18)9-14(15)17(23)12-5-3-2-4-6-12/h2-9,22H,10H2,1H3", "smiles": "Cc1nnc(CO)n1-c1ccc(Cl)cc1C(=O)c1ccccc1" }, { "compound_id": 2127692, "pref_name": "PAQUINIMOD", "inchikey": "DIKSYHCCYVYKRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N2O3/c1-4-14-10-9-13-16-17(14)19(24)18(20(25)22(16)3)21(26)23(5-2)15-11-7-6-8-12-15/h6-13,24H,4-5H2,1-3H3", "smiles": "CCc1cccc2c1c(O)c(C(=O)N(CC)c1ccccc1)c(=O)n2C" }, { "compound_id": 2322201, "pref_name": "GEMCITABINE ELAIDATE", "inchikey": "HESSNRGIEVBPRB-QDDPNBLJSA-N", "inchi": "InChI=1S/C27H43F2N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(33)36-20-21-24(34)27(28,29)25(37-21)32-19-18-22(30)31-26(32)35/h9-10,18-19,21,24-25,34H,2-8,11-17,20H2,1H3,(H2,30,31,35)/b10-9+/t21-,24-,25-/m1/s1", "smiles": "CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O" }, { "compound_id": 2320092, "pref_name": "AZELOPRAZOLE", "inchikey": "DWDKHTXMLSZGDL-SSEXGKCCSA-N", "inchi": "InChI=1S/C22H27N3O4S/c1-14-9-23-19(13-30(26)21-24-17-7-5-6-8-18(17)25-21)15(2)20(14)27-10-16-11-28-22(3,4)29-12-16/h5-9,16H,10-13H2,1-4H3,(H,24,25)/t30-/m1/s1", "smiles": "Cc1cnc(C[S@@+]([O-])c2nc3ccccc3[nH]2)c(C)c1OCC1COC(C)(C)OC1" }, { "compound_id": 2123833, "pref_name": "ENTECAVIR", "inchikey": "QDGZDCVAUDNJFG-FXQIFTODSA-N", "inchi": "InChI=1S/C12H15N5O3/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20)/t6-,7-,8-/m0/s1", "smiles": "C=C1[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@H](O)[C@H]1CO" }, { "compound_id": 2320127, "pref_name": "MAGNESIUM ACETATE TETRAHYDRATE", "inchikey": "XKPKPGCRSHFTKM-UHFFFAOYSA-L", "inchi": "InChI=1S/2C2H4O2.Mg.4H2O/c2*1-2(3)4;;;;;/h2*1H3,(H,3,4);;4*1H2/q;;+2;;;;/p-2", "smiles": "CC(=O)[O-].CC(=O)[O-].O.O.O.O.[Mg+2]" }, { "compound_id": 2123874, "pref_name": "ESCITALOPRAM OXALATE", "inchikey": "KTGRHKOEFSJQNS-BDQAORGHSA-N", "inchi": "InChI=1S/C20H21FN2O.C2H2O4/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20;3-1(4)2(5)6/h4-9,12H,3,10-11,14H2,1-2H3;(H,3,4)(H,5,6)/t20-;/m0./s1", "smiles": "CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.O=C(O)C(=O)O" }, { "compound_id": 2321185, "pref_name": "AXL-1717", "inchikey": "YJGVMLPVUAXIQN-HAEOHBJNSA-N", "inchi": "InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19+,20-/m0/s1", "smiles": "COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC" }, { "compound_id": 2123607, "pref_name": "DEFERIPRONE", "inchikey": "TZXKOCQBRNJULO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO2/c1-5-7(10)6(9)3-4-8(5)2/h3-4,10H,1-2H3", "smiles": "Cc1c(O)c(=O)ccn1C" }, { "compound_id": 2323860, "pref_name": "ALETHINE", "inchikey": "WELIVEBWRWAGOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22N4O2S2/c11-3-1-9(15)13-5-7-17-18-8-6-14-10(16)2-4-12/h1-8,11-12H2,(H,13,15)(H,14,16)", "smiles": "NCCC(=O)NCCSSCCNC(=O)CCN" }, { "compound_id": 2321417, "pref_name": "GISADENAFIL", "inchikey": "YPFZMBHKIVDSNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H33N7O5S/c1-5-18-19-20(27-30(18)12-13-34-4)22(31)26-21(25-19)17-14-16(15-24-23(17)35-7-3)36(32,33)29-10-8-28(6-2)9-11-29/h14-15H,5-13H2,1-4H3,(H,25,26,31)", "smiles": "CCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(CC)n(CCOC)nc2c(=O)[nH]1" }, { "compound_id": 2123148, "pref_name": "BEDAQUILINE FUMARATE", "inchikey": "ZLVSPMRFRHMMOY-WWCCMVHESA-N", "inchi": "InChI=1S/C32H31BrN2O2.C4H4O4/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3;5-3(6)1-2-4(7)8/h4-17,20-21,30,36H,18-19H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t30-,32-;/m1./s1", "smiles": "COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12.O=C(O)/C=C/C(=O)O" }, { "compound_id": 2124500, "pref_name": "LISDEXAMFETAMINE DIMESYLATE", "inchikey": "CETWSOHVEGTIBR-FORAGAHYSA-N", "inchi": "InChI=1S/C15H25N3O.2CH4O3S/c1-12(11-13-7-3-2-4-8-13)18-15(19)14(17)9-5-6-10-16;2*1-5(2,3)4/h2-4,7-8,12,14H,5-6,9-11,16-17H2,1H3,(H,18,19);2*1H3,(H,2,3,4)/t12-,14-;;/m0../s1", "smiles": "CS(=O)(=O)O.CS(=O)(=O)O.C[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN" }, { "compound_id": 2324522, "pref_name": "OVATODIOLIDE", "inchikey": "KTYZKXFERQUCPX-SIKGVNBJSA-N", "inchi": "InChI=1S/C20H24O4/c1-12-5-4-6-15-11-16(23-20(15)22)9-13(2)10-18-17(8-7-12)14(3)19(21)24-18/h5,10-11,16-18H,3-4,6-9H2,1-2H3/b12-5+,13-10+/t16-,17-,18+/m0/s1", "smiles": "C=C1C(=O)O[C@@H]2/C=C(\\C)C[C@H]3C=C(CC/C=C(\\C)CC[C@@H]12)C(=O)O3" }, { "compound_id": 2324126, "pref_name": "TIGILANOL TIGLATE", "inchikey": "YLQZMOUMDYVSQR-FOWZUWBHSA-N", "inchi": "InChI=1S/C30H42O10/c1-9-13(3)23(33)38-21-16(6)28(36)17-11-15(5)20(32)29(17,37)25(35)27(12-31)22(39-27)18(28)19-26(7,8)30(19,21)40-24(34)14(4)10-2/h9,11,14,16-19,21-22,25,31,35-37H,10,12H2,1-8H3/b13-9+/t14-,16+,17-,18+,19+,21+,22-,25+,27-,28-,29+,30+/m0/s1", "smiles": "C/C=C(\\C)C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)[C@H](O)[C@@]3(CO)O[C@H]3[C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)[C@@H](C)CC" }, { "compound_id": 2125180, "pref_name": "ROMIDEPSIN", "inchikey": "OHRURASPPZQGQM-GCCNXGTGSA-N", "inchi": "InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6-/t15-,17-,19-,20+/m1/s1", "smiles": "C/C=C1\\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O" }, { "compound_id": 2123723, "pref_name": "DIPHENIDOL HYDROCHLORIDE", "inchikey": "AVZIYZHXZAYGJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27NO.ClH/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22;/h1-2,4-7,11-14,23H,3,8-10,15-18H2;1H", "smiles": "Cl.OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1" }, { "compound_id": 2137803, "pref_name": "METABOLITE M5", "inchikey": "UXQBXBKZZSXTDC-ABCLQQFUSA-N", "inchi": "InChI=1S/C35H61N3O11/c1-19(2)22(15-24(36)25(40)16-23(20(3)4)32(44)38-18-35(5,6)34(37)45)13-21-9-10-26(27(14-21)47-12-8-11-46-7)48-33-31(43)30(42)29(41)28(17-39)49-33/h9-10,14,19-20,22-25,28-31,33,39-43H,8,11-13,15-18,36H2,1-7H3,(H2,37,45)(H,38,44)/t22-,23-,24-,25-,28+,29+,30-,31+,33+/m0/s1", "smiles": "COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" }, { "compound_id": 2323686, "pref_name": "SAMIDORPHAN L-MALATE", "inchikey": "RARHXUAUPNYAJF-QSYGGRRVSA-N", "inchi": "InChI=1S/C21H26N2O4.C4H6O5/c22-19(26)15-4-3-13-9-16-21(27)6-5-14(24)10-20(21,17(13)18(15)25)7-8-23(16)11-12-1-2-12;5-2(4(8)9)1-3(6)7/h3-4,12,16,25,27H,1-2,5-11H2,(H2,22,26);2,5H,1H2,(H,6,7)(H,8,9)/t16-,20-,21-;2-/m10/s1", "smiles": "NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCC(=O)C3.O=C(O)C[C@H](O)C(=O)O" }, { "compound_id": 2321600, "pref_name": "OXYPHENCYCLIMINE", "inchikey": "DUDKAZCAISNGQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28N2O3/c1-22-14-8-13-21-18(22)15-25-19(23)20(24,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2,4-5,9-10,17,24H,3,6-8,11-15H2,1H3", "smiles": "CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1" }, { "compound_id": 2319443, "pref_name": "PLOCABULIN", "inchikey": "IEKGSKLKBICCHQ-BDOJOPHNSA-N", "inchi": "InChI=1S/C31H45N3O7/c1-8-9-14-23(40-30(32)38)15-12-19-33-28(36)27(31(4,5)6)34-26(35)16-11-10-13-21(2)20-22(3)24-17-18-25(39-7)29(37)41-24/h8-13,16,18-20,22-24,27H,14-15,17H2,1-7H3,(H2,32,38)(H,33,36)(H,34,35)/b9-8-,13-10-,16-11-,19-12-,21-20+/t22-,23-,24-,27+/m0/s1", "smiles": "C/C=C\\C[C@@H](C/C=C\\NC(=O)[C@@H](NC(=O)/C=C\\C=C/C(C)=C/[C@H](C)[C@@H]1CC=C(OC)C(=O)O1)C(C)(C)C)OC(N)=O" }, { "compound_id": 2319223, "pref_name": "OLEOYL", "inchikey": "WRGQSWVCFNIUNZ-MDZDMXLPSA-N", "inchi": "InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9+", "smiles": "CCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)COP(=O)(O)O" }, { "compound_id": 2138049, "pref_name": "4'-HYDROXYTRIAMTERENE", "inchikey": "QNJVMSASTUDLGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N7O/c13-9-7(5-1-3-6(20)4-2-5)16-8-10(14)18-12(15)19-11(8)17-9/h1-4,20H,(H6,13,14,15,17,18,19)", "smiles": "Nc1nc(N)c2nc(-c3ccc(O)cc3)c(N)nc2n1" }, { "compound_id": 2320544, "pref_name": "NALFURAFINE", "inchikey": "XGZZHZMWIXFATA-UEZBDDGYSA-N", "inchi": "InChI=1S/C28H32N2O5/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3/b7-4+/t20-,22-,26+,27+,28-/m1/s1", "smiles": "CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5" }, { "compound_id": 2320952, "pref_name": "METHYLATROPINE NITRATE", "inchikey": "NEDVJZNVOSNSHF-KUMOIWDRSA-N", "inchi": "InChI=1S/C18H26NO3.NO3/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13;2-1(3)4/h3-7,14-17,20H,8-12H2,1-2H3;/q+1;-1/t14-,15+,16+,17?;", "smiles": "C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2.O=[N+]([O-])[O-]" }, { "compound_id": 2322090, "pref_name": "ZONAMPANEL", "inchikey": "SPXYHZRWPRQLNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9N5O6/c19-11(20)5-17-8-4-9(16-2-1-14-6-16)10(18(23)24)3-7(8)15-12(21)13(17)22/h1-4,6H,5H2,(H,15,21)(H,19,20)", "smiles": "O=C(O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccnc3)cc21" }, { "compound_id": 2123732, "pref_name": "DOCETAXEL", "inchikey": "ZDZOTLJHXYCWBA-VCVYQWHSSA-N", "inchi": "InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1", "smiles": "CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C" }, { "compound_id": 2321839, "pref_name": "IPRINDOLE", "inchikey": "PLIGPBGDXASWPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28N2/c1-20(2)14-9-15-21-18-12-6-4-3-5-10-16(18)17-11-7-8-13-19(17)21/h7-8,11,13H,3-6,9-10,12,14-15H2,1-2H3", "smiles": "CN(C)CCCn1c2c(c3ccccc31)CCCCCC2" }, { "compound_id": 2323717, "pref_name": "ZIDEBACTAM", "inchikey": "YCZPXRQPDCXTIO-BBBLOLIVSA-N", "inchi": "InChI=1S/C13H21N5O7S/c19-11(8-2-1-5-14-6-8)15-16-12(20)10-4-3-9-7-17(10)13(21)18(9)25-26(22,23)24/h8-10,14H,1-7H2,(H,15,19)(H,16,20)(H,22,23,24)/t8-,9-,10+/m1/s1", "smiles": "O=C(NNC(=O)[C@@H]1CCCNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O" }, { "compound_id": 2319313, "pref_name": "KARENITECIN", "inchikey": "SYXGVIWFCCQOEK-VWLOTQADSA-N", "inchi": "InChI=1S/C25H28N2O4Si/c1-5-25(30)19-12-21-22-16(13-27(21)23(28)18(19)14-31-24(25)29)11-17-15(9-10-32(2,3)4)7-6-8-20(17)26-22/h6-8,11-12,30H,5,9-10,13-14H2,1-4H3/t25-/m0/s1", "smiles": "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CC[Si](C)(C)C)cccc3nc2-1" }, { "compound_id": 2128133, "pref_name": "SARECYCLINE", "inchikey": "PQJQFLNBMSCUSH-SBAJWEJLSA-N", "inchi": "InChI=1S/C24H29N3O8/c1-26(2)18-13-8-11-7-12-10(9-27(3)35-4)5-6-14(28)16(12)19(29)15(11)21(31)24(13,34)22(32)17(20(18)30)23(25)33/h5-6,11,13,18,28,30-31,34H,7-9H2,1-4H3,(H2,25,33)/t11-,13-,18-,24-/m0/s1", "smiles": "CON(C)Cc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O" }, { "compound_id": 2124847, "pref_name": "OXACILLIN SODIUM", "inchikey": "VDUVBBMAXXHEQP-SLINCCQESA-M", "inchi": "InChI=1S/C19H19N3O5S.Na/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22;/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26);/q;+1/p-1/t13-,14+,17-;/m1./s1", "smiles": "Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12.[Na+]" }, { "compound_id": 2125996, "pref_name": "BIRICODAR DICITRATE", "inchikey": "VDMKJSJJXQDICL-ZXVJYWQYSA-N", "inchi": "InChI=1S/C34H41N3O7.2C6H8O7/c1-41-29-20-26(21-30(42-2)32(29)43-3)31(38)33(39)37-19-5-4-16-28(37)34(40)44-27(14-6-10-24-12-8-17-35-22-24)15-7-11-25-13-9-18-36-23-25;2*7-3(8)1-6(13,5(11)12)2-4(9)10/h8-9,12-13,17-18,20-23,27-28H,4-7,10-11,14-16,19H2,1-3H3;2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t28-;;/m0../s1", "smiles": "COc1cc(C(=O)C(=O)N2CCCC[C@H]2C(=O)OC(CCCc2cccnc2)CCCc2cccnc2)cc(OC)c1OC.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O" }, { "compound_id": 2125166, "pref_name": "RITODRINE HYDROCHLORIDE", "inchikey": "IDLSITKDRVDKRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO3.ClH/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13;/h2-9,12,17-21H,10-11H2,1H3;1H", "smiles": "CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1.Cl" }, { "compound_id": 2320468, "pref_name": "DECERNOTINIB", "inchikey": "ASUGUQWIHMTFJL-QGZVFWFLSA-N", "inchi": "InChI=1S/C18H19F3N6O/c1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14/h4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27)/t17-/m1/s1", "smiles": "CC[C@@](C)(Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)NCC(F)(F)F" }, { "compound_id": 2320516, "pref_name": "EPRODISATE", "inchikey": "MGNVWUDMMXZUDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8O6S2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H,4,5,6)(H,7,8,9)", "smiles": "O=S(=O)(O)CCCS(=O)(=O)O" }, { "compound_id": 2323988, "pref_name": "DESMETRAMADOL", "inchikey": "UWJUQVWARXYRCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23NO2/c1-16(2)11-13-6-3-4-9-15(13,18)12-7-5-8-14(17)10-12/h5,7-8,10,13,17-18H,3-4,6,9,11H2,1-2H3", "smiles": "CN(C)CC1CCCCC1(O)c1cccc(O)c1" }, { "compound_id": 2133473, "pref_name": "GW501516", "inchikey": "YDBLKRPLXZNVNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18F3NO3S2/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)", "smiles": "Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O" }, { "compound_id": 2123992, "pref_name": "FINAFLOXACIN", "inchikey": "FYMHQCNFKNMJAV-HOTGVXAUSA-N", "inchi": "InChI=1S/C20H19FN4O4/c21-14-5-11-17(25(10-1-2-10)7-13(19(11)26)20(27)28)12(6-22)18(14)24-8-15-16(9-24)29-4-3-23-15/h5,7,10,15-16,23H,1-4,8-9H2,(H,27,28)/t15-,16-/m0/s1", "smiles": "N#Cc1c(N2C[C@@H]3NCCO[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12" }, { "compound_id": 2124725, "pref_name": "NALOXEGOL OXALATE", "inchikey": "MNYIRXLCPODKLG-VUTNLTPYSA-N", "inchi": "InChI=1S/C34H53NO11.C2H2O4/c1-3-9-35-10-8-33-30-26-4-5-27(36)31(30)46-32(33)28(6-7-34(33,37)29(35)25-26)45-24-23-44-22-21-43-20-19-42-18-17-41-16-15-40-14-13-39-12-11-38-2;3-1(4)2(5)6/h3-5,28-29,32,36-37H,1,6-25H2,2H3;(H,3,4)(H,5,6)/t28-,29+,32-,33-,34+;/m0./s1", "smiles": "C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5.O=C(O)C(=O)O" }, { "compound_id": 2123576, "pref_name": "DACOMITINIB", "inchikey": "LVXJQMNHJWSHET-AATRIKPKSA-N", "inchi": "InChI=1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/b6-5+", "smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1" }, { "compound_id": 2123682, "pref_name": "DIBUCAINE HYDROCHLORIDE", "inchikey": "IVHBBMHQKZBJEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H29N3O2.ClH/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3;/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24);1H", "smiles": "CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1.Cl" }, { "compound_id": 2137683, "pref_name": "INTERMEDIATE I", "inchikey": "JSADDQGRCAESLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N3O3S/c1-22-16-10-14(24-2)7-8-15(16)21-18(22)11-25-13-5-3-12(4-6-13)9-17(26)19(20)23/h3-8,10,17,26H,9,11H2,1-2H3,(H2,20,23)", "smiles": "COc1ccc2nc(COc3ccc(CC(S)C(N)=O)cc3)n(C)c2c1" }, { "compound_id": 2127103, "pref_name": "KOS-1584", "inchikey": "XAYAKDZVINDZGB-BMVMHAJPSA-N", "inchi": "InChI=1S/C27H39NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h8,10-11,13,15,17,19,22-23,25,29,31H,9,12,14H2,1-7H3/b10-8+,16-11-,18-13+/t17-,19+,22-,23-,25-/m0/s1", "smiles": "C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C1" }, { "compound_id": 2321751, "pref_name": "ASP-4058", "inchikey": "NJNXCJPSMWKXHO-VIFPVBQESA-N", "inchi": "InChI=1S/C19H12F6N4O2/c1-9(18(20,21)22)30-15-5-3-11(6-12(15)19(23,24)25)17-28-16(29-31-17)10-2-4-13-14(7-10)27-8-26-13/h2-9H,1H3,(H,26,27)/t9-/m0/s1", "smiles": "C[C@H](Oc1ccc(-c2nc(-c3ccc4[nH]cnc4c3)no2)cc1C(F)(F)F)C(F)(F)F" }, { "compound_id": 2319290, "pref_name": "AMITIFADINE HYDROCHLORIDE", "inchikey": "KAGBHVBIOJBGBD-NINOIYOQSA-N", "inchi": "InChI=1S/C11H11Cl2N.ClH/c12-9-2-1-7(3-10(9)13)11-4-8(11)5-14-6-11;/h1-3,8,14H,4-6H2;1H/t8-,11+;/m1./s1", "smiles": "Cl.Clc1ccc([C@]23CNC[C@H]2C3)cc1Cl" }, { "compound_id": 2127480, "pref_name": "NANDROLONE", "inchikey": "NPAGDVCDWIYMMC-IZPLOLCNSA-N", "inchi": "InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1", "smiles": "C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O" }, { "compound_id": 2127109, "pref_name": "KW-2478", "inchikey": "VFUXSYAXEKYYMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H42N2O9/c1-5-22-23(19-28(35)32(11-13-37-2)12-14-38-3)29(25(34)20-24(22)33)30(36)21-6-7-26(27(18-21)39-4)41-17-10-31-8-15-40-16-9-31/h6-7,18,20,33-34H,5,8-17,19H2,1-4H3", "smiles": "CCc1c(O)cc(O)c(C(=O)c2ccc(OCCN3CCOCC3)c(OC)c2)c1CC(=O)N(CCOC)CCOC" }, { "compound_id": 2128626, "pref_name": "VANOXERINE", "inchikey": "NAUWTFJOPJWYOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2", "smiles": "Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1" }, { "compound_id": 2125572, "pref_name": "VALDECOXIB", "inchikey": "LNPDTQAFDNKSHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)", "smiles": "Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1" }, { "compound_id": 2123158, "pref_name": "BENOXINATE HYDROCHLORIDE", "inchikey": "PRGUDWLMFLCODA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28N2O3.ClH/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3;/h8-9,13H,4-7,10-12,18H2,1-3H3;1H", "smiles": "CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N.Cl" }, { "compound_id": 2138229, "pref_name": "14R-HYDROXYCLARITHROMYCIN", "inchikey": "BLPFDXNVUDZBII-KNPZYKNQSA-N", "inchi": "InChI=1S/C38H69NO14/c1-18-16-37(9,48-14)32(53-35-28(42)25(39(11)12)15-19(2)49-35)21(4)29(51-26-17-36(8,47-13)31(44)24(7)50-26)22(5)34(45)52-33(23(6)40)38(10,46)30(43)20(3)27(18)41/h18-26,28-33,35,40,42-44,46H,15-17H2,1-14H3/t18-,19-,20+,21+,22-,23?,24+,25+,26+,28-,29+,30-,31+,32-,33-,35+,36-,37-,38+/m1/s1", "smiles": "CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](C(C)O)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O" }, { "compound_id": 2123161, "pref_name": "BENTIROMIDE", "inchikey": "SPPTWHFVYKCNNK-FQEVSTJZSA-N", "inchi": "InChI=1S/C23H20N2O5/c26-19-12-6-15(7-13-19)14-20(25-21(27)16-4-2-1-3-5-16)22(28)24-18-10-8-17(9-11-18)23(29)30/h1-13,20,26H,14H2,(H,24,28)(H,25,27)(H,29,30)/t20-/m0/s1", "smiles": "O=C(O)c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1" }, { "compound_id": 2324806, "pref_name": "SISUNATOVIR", "inchikey": "JOPCJJSYRPUEDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22F4N4O/c24-15-3-4-16-19(11-15)31(21(32)22(16)7-8-22)13-20-29-17-10-14(12-28)2-5-18(17)30(20)9-1-6-23(25,26)27/h2-5,10-11H,1,6-9,12-13,28H2", "smiles": "NCc1ccc2c(c1)nc(CN1C(=O)C3(CC3)c3ccc(F)cc31)n2CCCC(F)(F)F" }, { "compound_id": 2124575, "pref_name": "MELOXICAM", "inchikey": "ZRVUJXDFFKFLMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)", "smiles": "Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1" }, { "compound_id": 2124229, "pref_name": "HYDROXYUREA", "inchikey": "VSNHCAURESNICA-UHFFFAOYSA-N", "inchi": "InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)", "smiles": "NC(=O)NO" }, { "compound_id": 2137968, "pref_name": "NORKETAMINE", "inchikey": "BEQZHFIKTBVCAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14ClNO/c13-10-6-2-1-5-9(10)12(14)8-4-3-7-11(12)15/h1-2,5-6H,3-4,7-8,14H2", "smiles": "NC1(c2ccccc2Cl)CCCCC1=O" }, { "compound_id": 2127739, "pref_name": "PENTAZOCINE", "inchikey": "VOKSWYLNZZRQPF-GDIGMMSISA-N", "inchi": "InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m0/s1", "smiles": "CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C" }, { "compound_id": 2320571, "pref_name": "ITX-5061", "inchikey": "UUROSJLZNDSXRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H37N3O7S/c1-30(2,3)20-18-24(28(38-4)25(19-20)32-41(5,36)37)31-29(35)27(34)23-10-11-26(22-9-7-6-8-21(22)23)40-17-14-33-12-15-39-16-13-33/h6-11,18-19,32H,12-17H2,1-5H3,(H,31,35)", "smiles": "COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O" }, { "compound_id": 2318895, "pref_name": "MACOZINONE", "inchikey": "BJDZBXGJNBMCAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23F3N4O3S/c21-20(22,23)14-10-15-17(16(11-14)27(29)30)31-19(24-18(15)28)26-8-6-25(7-9-26)12-13-4-2-1-3-5-13/h10-11,13H,1-9,12H2", "smiles": "O=c1nc(N2CCN(CC3CCCCC3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12" }, { "compound_id": 2322080, "pref_name": "GANAPLACIDE", "inchikey": "BUPRVECGWBHCQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23F2N5O/c1-22(2)21-27-19(14-3-5-15(23)6-4-14)20(26-17-9-7-16(24)8-10-17)28(21)11-12-29(22)18(30)13-25/h3-10,26H,11-13,25H2,1-2H3", "smiles": "CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)cc3)n2CCN1C(=O)CN" }, { "compound_id": 2127329, "pref_name": "MERICITABINE", "inchikey": "MLESJYFEMSJZLZ-MAAOGQSESA-N", "inchi": "InChI=1S/C18H26FN3O6/c1-9(2)14(23)26-8-11-13(28-15(24)10(3)4)18(5,19)16(27-11)22-7-6-12(20)21-17(22)25/h6-7,9-11,13,16H,8H2,1-5H3,(H2,20,21,25)/t11-,13-,16-,18-/m1/s1", "smiles": "CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(F)[C@@H]1OC(=O)C(C)C" }, { "compound_id": 2125355, "pref_name": "TALC", "inchikey": "XBPUDTAATCFDRE-UHFFFAOYSA-N", "inchi": "InChI=1S/3Mg.4O2Si.3O/c;;;4*1-3-2;;;", "smiles": "O=[Mg].O=[Mg].O=[Mg].O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O" }, { "compound_id": 2322381, "pref_name": "PAMIDRONIC ACID", "inchikey": "WRUUGTRCQOWXEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11)", "smiles": "NCCC(O)(P(=O)(O)O)P(=O)(O)O" }, { "compound_id": 2127592, "pref_name": "OLESOXIME", "inchikey": "QNTASHOAVRSLMD-GYKMGIIDSA-N", "inchi": "InChI=1S/C27H45NO/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28-29)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25,29H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1", "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=NO)CC[C@]4(C)[C@H]3CC[C@@]21C" }, { "compound_id": 2131970, "pref_name": "L-FUCOSE", "inchikey": "SHZGCJCMOBCMKK-DHVFOXMCSA-N", "inchi": "InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m0/s1", "smiles": "C[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O" }, { "compound_id": 2128414, "pref_name": "TEMPOL", "inchikey": "UZFMOKQJFYMBGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h7,11H,5-6H2,1-4H3", "smiles": "CC1(C)CC(O)CC(C)(C)N1[O]" }, { "compound_id": 2128057, "pref_name": "RIMANTADINE", "inchikey": "UBCHPRBFMUDMNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3", "smiles": "CC(N)C12CC3CC(CC(C3)C1)C2" }, { "compound_id": 2124125, "pref_name": "GOSERELIN ACETATE", "inchikey": "IKDXDQDKCZPQSZ-JHYYTBFNSA-N", "inchi": "InChI=1S/C59H84N18O14.C2H4O2/c1-31(2)22-40(49(82)68-39(12-8-20-64-57(60)61)56(89)77-21-9-13-46(77)55(88)75-76-58(62)90)69-54(87)45(29-91-59(3,4)5)74-50(83)41(23-32-14-16-35(79)17-15-32)70-53(86)44(28-78)73-51(84)42(24-33-26-65-37-11-7-6-10-36(33)37)71-52(85)43(25-34-27-63-30-66-34)72-48(81)38-18-19-47(80)67-38;1-2(3)4/h6-7,10-11,14-17,26-27,30-31,38-46,65,78-79H,8-9,12-13,18-25,28-29H2,1-5H3,(H,63,66)(H,67,80)(H,68,82)(H,69,87)(H,70,86)(H,71,85)(H,72,81)(H,73,84)(H,74,83)(H,75,88)(H4,60,61,64)(H3,62,76,90);1H3,(H,3,4)/t38-,39-,40-,41-,42-,43-,44-,45+,46-;/m0./s1", "smiles": "CC(=O)O.CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O" }, { "compound_id": 2125230, "pref_name": "SEVELAMER CARBONATE", "inchikey": "PADGNZFOVSZIKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5ClO.C3H7N.CH2O3/c4-1-3-2-5-3;1-2-3-4;2-1(3)4/h3H,1-2H2;2H,1,3-4H2;(H2,2,3,4)", "smiles": "C=CCN.ClCC1CO1.O=C(O)O" }, { "compound_id": 2127755, "pref_name": "PEXACERFONT", "inchikey": "LBWQSAZEYIZZCE-SNVBAGLBSA-N", "inchi": "InChI=1S/C18H24N6O/c1-7-10(2)19-18-22-13(5)21-17-16(12(4)23-24(17)18)14-8-9-15(25-6)20-11(14)3/h8-10H,7H2,1-6H3,(H,19,21,22)/t10-/m1/s1", "smiles": "CC[C@@H](C)Nc1nc(C)nc2c(-c3ccc(OC)nc3C)c(C)nn12" }, { "compound_id": 2126866, "pref_name": "GLUTATHIONE", "inchikey": "RWSXRVCMGQZWBV-WDSKDSINSA-N", "inchi": "InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1", "smiles": "N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O" }, { "compound_id": 2138238, "pref_name": "DESMETHYLHYDRONIFEDIPINE", "inchikey": "LCCVJQVUSQPANR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O6/c1-8-12(15(19)20)14(13(9(2)17-8)16(21)24-3)10-6-4-5-7-11(10)18(22)23/h4-7H,1-3H3,(H,19,20)", "smiles": "COC(=O)c1c(C)nc(C)c(C(=O)O)c1-c1ccccc1[N+](=O)[O-]" }, { "compound_id": 2127188, "pref_name": "LEVODROPROPIZINE", "inchikey": "PTVWPYVOOKLBCG-ZDUSSCGKSA-N", "inchi": "InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2/t13-/m0/s1", "smiles": "OC[C@@H](O)CN1CCN(c2ccccc2)CC1" }, { "compound_id": 2137792, "pref_name": "PENTAMETHYLMELAMINE", "inchikey": "XIFVTSIIYVGRHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16N6/c1-9-6-10-7(13(2)3)12-8(11-6)14(4)5/h1-5H3,(H,9,10,11,12)", "smiles": "CNc1nc(N(C)C)nc(N(C)C)n1" }, { "compound_id": 2133517, "pref_name": "BENZALKONIUM CHLORIDE", "inchikey": "XIWFQDBQMCDYJT-UHFFFAOYSA-M", "inchi": "InChI=1S/C22H40N.ClH/c1-4-5-6-7-8-9-10-11-12-13-17-20-23(2,3)21-22-18-15-14-16-19-22;/h14-16,18-19H,4-13,17,20-21H2,1-3H3;1H/q+1;/p-1", "smiles": "CCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-]" }, { "compound_id": 2127635, "pref_name": "ORITAVANCIN", "inchikey": "VHFGEBVPHAGQPI-LXKZPTCJSA-N", "inchi": "InChI=1S/C86H97Cl3N10O26/c1-35(2)22-51(92-7)77(110)98-67-69(105)42-15-20-55(49(88)24-42)120-57-26-44-27-58(73(57)125-84-74(71(107)70(106)59(34-100)122-84)124-62-32-86(6,76(109)37(4)119-62)93-33-38-8-10-39(11-9-38)40-12-17-45(87)18-13-40)121-56-21-16-43(25-50(56)89)72(123-61-31-85(5,91)75(108)36(3)118-61)68-82(115)97-66(83(116)117)48-28-46(101)29-54(103)63(48)47-23-41(14-19-53(47)102)64(79(112)99-68)96-80(113)65(44)95-78(111)52(30-60(90)104)94-81(67)114/h8-21,23-29,35-37,51-52,59,61-62,64-72,74-76,84,92-93,100-103,105-109H,22,30-34,91H2,1-7H3,(H2,90,104)(H,94,114)(H,95,111)(H,96,113)(H,97,115)(H,98,110)(H,99,112)(H,116,117)/t36-,37-,51+,52-,59+,61-,62-,64+,65+,66-,67+,68-,69+,70+,71-,72+,74+,75-,76-,84-,85-,86-/m0/s1", "smiles": "CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O" }, { "compound_id": 2126887, "pref_name": "GS-9256", "inchikey": "RFGUWOCFYCYEDM-ZOMNBDOOSA-N", "inchi": "InChI=1S/C46H56ClF2N6O8PS/c1-26(2)50-44-52-36(25-65-44)35-21-39(30-18-19-38(61-3)40(47)41(30)51-35)62-29-20-37-42(56)54-46(64(59,60)24-31-32(48)15-11-16-33(31)49)22-27(46)12-7-5-4-6-8-17-34(43(57)55(37)23-29)53-45(58)63-28-13-9-10-14-28/h11,15-16,18-19,21,25-29,34,37H,4-10,12-14,17,20,22-24H2,1-3H3,(H,50,52)(H,53,58)(H,54,56)(H,59,60)/t27-,29-,34+,37+,46+/m1/s1", "smiles": "COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(P(=O)(O)Cc6c(F)cccc6F)C[C@H]5CCCCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1Cl" }, { "compound_id": 2123806, "pref_name": "ELTROMBOPAG OLAMINE", "inchikey": "LQQUHOUXABUDJA-OUFJFOJPSA-N", "inchi": "InChI=1S/C25H22N4O4.C2H7NO/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33;3-1-2-4/h4-13,26,30H,1-3H3,(H,32,33);4H,1-3H2/b27-22-;", "smiles": "CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\\Nc1cccc(-c2cccc(C(=O)O)c2)c1O.NCCO" }, { "compound_id": 2320766, "pref_name": "(D)-SERINE", "inchikey": "MTCFGRXMJLQNBG-UWTATZPHSA-N", "inchi": "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1", "smiles": "N[C@H](CO)C(=O)O" }, { "compound_id": 2318615, "pref_name": "TARTARIC ACID", "inchikey": "FEWJPZIEWOKRBE-LWMBPPNESA-N", "inchi": "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1", "smiles": "O=C(O)[C@@H](O)[C@H](O)C(=O)O" }, { "compound_id": 2323683, "pref_name": "DEXTROMETHORPHAN", "inchikey": "MKXZASYAUGDDCJ-NJAFHUGGSA-N", "inchi": "InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1", "smiles": "COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3" }, { "compound_id": 2137877, "pref_name": "5 ALPHA,3 BETA-TETRAHYDRONORETHINDRONE SULFATE CONJUGATE", "inchikey": "CQXVLZHFSPUCGL-WSIJOFGPSA-N", "inchi": "InChI=1S/C20H30O5S/c1-3-20(21)11-9-18-17-6-4-13-12-14(25-26(22,23)24)5-7-15(13)16(17)8-10-19(18,20)2/h1,13-18,21H,4-12H2,2H3,(H,22,23,24)/t13-,14-,15-,16+,17+,18-,19-,20-/m0/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@@H]4[C@H]3CC[C@@]21C" }, { "compound_id": 2127517, "pref_name": "NEPICASTAT", "inchikey": "YZZVIKDAOTXDEB-JTQLQIEISA-N", "inchi": "InChI=1S/C14H15F2N3S/c15-9-3-8-4-10(1-2-12(8)13(16)5-9)19-11(6-17)7-18-14(19)20/h3,5,7,10H,1-2,4,6,17H2,(H,18,20)/t10-/m0/s1", "smiles": "NCc1cnc(S)n1[C@H]1CCc2c(F)cc(F)cc2C1" }, { "compound_id": 2123459, "pref_name": "CIDOFOVIR", "inchikey": "VWFCHDSQECPREK-LURJTMIESA-N", "inchi": "InChI=1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/t6-/m0/s1", "smiles": "Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1" }, { "compound_id": 2138329, "pref_name": "((S)-1-{N'-[(2S,3S)-2-HYDROXY-3-((S)-2-METHOXYCARBONYLAMINO-3,3-DIMETHYL-BUTYRYLAMINO)-4-PHENYL-BUTYL]-HYDRAZINOCARBONYL}-2,2-DIMETHYL-PROPYL)-CARBAMIC ACID METHYL ESTER", "inchikey": "LUAXFCAWZAZCNR-VNTMZGSJSA-N", "inchi": "InChI=1S/C26H43N5O7/c1-25(2,3)19(29-23(35)37-7)21(33)28-17(14-16-12-10-9-11-13-16)18(32)15-27-31-22(34)20(26(4,5)6)30-24(36)38-8/h9-13,17-20,27,32H,14-15H2,1-8H3,(H,28,33)(H,29,35)(H,30,36)(H,31,34)/t17-,18-,19+,20+/m0/s1", "smiles": "COC(=O)N[C@H](C(=O)NNC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C" }, { "compound_id": 2318618, "pref_name": "OXYPERTINE", "inchikey": "XCWPUUGSGHNIDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H29N3O2/c1-17-19(20-15-22(27-2)23(28-3)16-21(20)24-17)9-10-25-11-13-26(14-12-25)18-7-5-4-6-8-18/h4-8,15-16,24H,9-14H2,1-3H3", "smiles": "COc1cc2[nH]c(C)c(CCN3CCN(c4ccccc4)CC3)c2cc1OC" }, { "compound_id": 2128230, "pref_name": "SODIUM FERULATE", "inchikey": "NCTHNHPAQAVBEB-WGCWOXMQSA-M", "inchi": "InChI=1S/C10H10O4.Na/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13;/h2-6,11H,1H3,(H,12,13);/q;+1/p-1/b5-3+;", "smiles": "COc1cc(/C=C/C(=O)[O-])ccc1O.[Na+]" }, { "compound_id": 2138284, "pref_name": "6-DESMETHYLDOXAZOSIN", "inchikey": "DSVHRYIETHRCFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N5O5/c1-30-18-11-14-13(10-15(18)28)20(23)25-22(24-14)27-8-6-26(7-9-27)21(29)19-12-31-16-4-2-3-5-17(16)32-19/h2-5,10-11,19,28H,6-9,12H2,1H3,(H2,23,24,25)", "smiles": "COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1O" }, { "compound_id": 2319820, "pref_name": "DELANZOMIB", "inchikey": "SJFBTAPEPRWNKH-CCKFTAQKSA-N", "inchi": "InChI=1S/C21H28BN3O5/c1-13(2)12-18(22(29)30)24-21(28)19(14(3)26)25-20(27)17-11-7-10-16(23-17)15-8-5-4-6-9-15/h4-11,13-14,18-19,26,29-30H,12H2,1-3H3,(H,24,28)(H,25,27)/t14-,18+,19+/m1/s1", "smiles": "CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B(O)O" }, { "compound_id": 2318794, "pref_name": "BAY-1161909", "inchikey": "NRJKIOCCERLIDG-GOSISDBHSA-N", "inchi": "InChI=1S/C29H26FN5O4S/c1-18(19-4-9-22(30)10-5-19)28(36)31-23-11-6-20(7-12-23)21-8-15-27-33-29(34-35(27)17-21)32-25-14-13-24(40(3,37)38)16-26(25)39-2/h4-18H,1-3H3,(H,31,36)(H,32,34)/t18-/m1/s1", "smiles": "COc1cc(S(C)(=O)=O)ccc1Nc1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1" }, { "compound_id": 2124627, "pref_name": "METHOTREXATE", "inchikey": "FBOZXECLQNJBKD-ZDUSSCGKSA-N", "inchi": "InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1", "smiles": "CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1" }, { "compound_id": 2322120, "pref_name": "TIPIRACIL", "inchikey": "QQHMKNYGKVVGCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11ClN4O2/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11/h11H,1-4H2,(H2,12,13,15,16)", "smiles": "N=C1CCCN1Cc1nc(O)nc(O)c1Cl" }, { "compound_id": 2124212, "pref_name": "HYDROCORTISONE PROBUTATE", "inchikey": "FOGXJPFPZOHSQS-AYVLZSQQSA-N", "inchi": "InChI=1S/C28H40O7/c1-5-7-24(33)35-28(22(31)16-34-23(32)6-2)13-11-20-19-9-8-17-14-18(29)10-12-26(17,3)25(19)21(30)15-27(20,28)4/h14,19-21,25,30H,5-13,15-16H2,1-4H3/t19-,20-,21-,25+,26-,27-,28-/m0/s1", "smiles": "CCCC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C" }, { "compound_id": 2123390, "pref_name": "CETIRIZINE HYDROCHLORIDE", "inchikey": "PGLIUCLTXOYQMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25ClN2O3.2ClH/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26;;/h1-9,21H,10-16H2,(H,25,26);2*1H", "smiles": "Cl.Cl.O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1" }, { "compound_id": 2318937, "pref_name": "VATIQUINONE", "inchikey": "LNOVHERIIMJMDG-XZXLULOTSA-N", "inchi": "InChI=1S/C29H44O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h12,14,16,32H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1", "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@](C)(O)CCC1=C(C)C(=O)C(C)=C(C)C1=O" }, { "compound_id": 2124394, "pref_name": "IVACAFTOR", "inchikey": "PURKAOJPTOLRMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)", "smiles": "CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O" }, { "compound_id": 2324852, "pref_name": "NENDRATAREOTIDE UZATANSINE", "inchikey": "JVPMJFUBODFGNB-UFDFPQQFSA-N", "inchi": "InChI=1S/C83H109ClN14O20S4/c1-44-18-17-24-65(115-9)83(113)39-64(116-81(112)96-83)45(2)71-82(5,118-71)66(38-68(102)98(7)62-35-50(32-44)36-63(114-8)69(62)84)117-80(111)46(3)97(6)67(101)29-31-119-120-41-59(72(87)103)92-78(109)61-43-122-121-42-60(93-73(104)54(86)33-48-19-11-10-12-20-48)77(108)90-57(34-49-25-27-52(100)28-26-49)75(106)91-58(37-51-40-88-55-22-14-13-21-53(51)55)76(107)89-56(23-15-16-30-85)74(105)95-70(47(4)99)79(110)94-61/h10-14,17-22,24-28,35-36,40,45-47,54,56-61,64-66,70-71,88,99-100,113H,15-16,23,29-34,37-39,41-43,85-86H2,1-9H3,(H2,87,103)(H,89,107)(H,90,108)(H,91,106)(H,92,109)(H,93,104)(H,94,110)(H,95,105)(H,96,112)/b24-17+,44-18+/t45-,46+,47-,54-,56+,57+,58-,59+,60+,61+,64+,65-,66+,70+,71+,82+,83+/m1/s1", "smiles": "COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\\C)C2" }, { "compound_id": 2324284, "pref_name": "DIRLOTAPIDE", "inchikey": "TUOSYWCFRFNJBS-BHVANESWSA-N", "inchi": "InChI=1S/C40H33F3N4O3/c1-46(25-26-11-5-3-6-12-26)39(50)36(28-13-7-4-8-14-28)45-38(49)35-24-29-23-31(21-22-34(29)47(35)2)44-37(48)33-16-10-9-15-32(33)27-17-19-30(20-18-27)40(41,42)43/h3-24,36H,25H2,1-2H3,(H,44,48)(H,45,49)/t36-/m0/s1", "smiles": "CN(Cc1ccccc1)C(=O)[C@@H](NC(=O)c1cc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2n1C)c1ccccc1" }, { "compound_id": 2123966, "pref_name": "FENOFIBRIC ACID", "inchikey": "MQOBSOSZFYZQOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21)", "smiles": "CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O" }, { "compound_id": 2123680, "pref_name": "DIAZEPAM", "inchikey": "AAOVKJBEBIDNHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3", "smiles": "CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21" }, { "compound_id": 2127213, "pref_name": "LIOTHYRONINE", "inchikey": "AUYYCJSJGJYCDS-LBPRGKRZSA-N", "inchi": "InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1", "smiles": "N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O" }, { "compound_id": 2128702, "pref_name": "VX-702", "inchikey": "FYSRKRZDBHOFAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12F4N4O2/c20-9-4-5-10(14(23)8-9)16-11(18(24)28)6-7-15(26-16)27(19(25)29)17-12(21)2-1-3-13(17)22/h1-8H,(H2,24,28)(H2,25,29)", "smiles": "NC(=O)c1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F" }, { "compound_id": 2137630, "pref_name": "7-HYDROXYMETHOTREXATE", "inchikey": "HODZDDDNGRLGSI-NSHDSACASA-N", "inchi": "InChI=1S/C20H22N8O6/c1-28(8-12-18(32)26-16-14(23-12)15(21)25-20(22)27-16)10-4-2-9(3-5-10)17(31)24-11(19(33)34)6-7-13(29)30/h2-5,11H,6-8H2,1H3,(H,24,31)(H,29,30)(H,33,34)(H5,21,22,25,26,27,32)/t11-/m0/s1", "smiles": "CN(Cc1nc2c(N)nc(N)nc2nc1O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1" }, { "compound_id": 2128061, "pref_name": "RIMONABANT", "inchikey": "JZCPYUJPEARBJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)", "smiles": "Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1" }, { "compound_id": 2137902, "pref_name": "(2S,3S,4S,5R,6R)-6-((1-CARBOXY-2-(4-((6-METHOXY-1-METHYL-1H-BENZO[D]IMIDAZOL-2-YL)METHOXY)PHENYL)ETHYLTHIO)CARBONYLAMINO)-3,4,5-TRIHYDROXYTETRAHYDRO-2H-PYRAN-2-CARBOXYLIC ACID", "inchikey": "DHROAGXRGJGULY-KXJSDLPRSA-N", "inchi": "InChI=1S/C26H29N3O11S/c1-29-16-10-14(38-2)7-8-15(16)27-18(29)11-39-13-5-3-12(4-6-13)9-17(24(33)34)41-26(37)28-23-21(32)19(30)20(31)22(40-23)25(35)36/h3-8,10,17,19-23,30-32H,9,11H2,1-2H3,(H,28,37)(H,33,34)(H,35,36)/t17?,19-,20-,21+,22-,23+/m0/s1", "smiles": "COc1ccc2nc(COc3ccc(CC(SC(=O)N[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C(=O)O)cc3)n(C)c2c1" }, { "compound_id": 2322438, "pref_name": "RIMEGEPANT SULFATE", "inchikey": "SOGUOEZRYKUOHR-CQZKMDJHSA-N", "inchi": "InChI=1S/2C28H28F2N6O3.H2O4S.3H2O/c2*29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37;1-5(2,3)4;;;/h2*1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37);(H2,1,2,3,4);3*1H2/t2*18-,22+,24-;;;;/m00..../s1", "smiles": "N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F.N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F.O.O.O.O=S(=O)(O)O" }, { "compound_id": 2321938, "pref_name": "ABT-126", "inchikey": "QZDCYUCETTWCMO-CDFKWJNJSA-N", "inchi": "InChI=1S/C17H19N3OS/c1-2-4-12(5-3-1)16-18-19-17(22-16)21-15-13-6-11-7-14(15)10-20(8-11)9-13/h1-5,11,13-15H,6-10H2/t11?,13-,14?,15-/m0/s1", "smiles": "c1ccc(-c2nnc(O[C@@H]3C4CC5C[C@H]3CN(C5)C4)s2)cc1" }, { "compound_id": 2320788, "pref_name": "2-OCTYL CYANOACRYLATE", "inchikey": "CQVWXNBVRLKXPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19NO2/c1-4-5-6-7-8-11(3)15-12(14)10(2)9-13/h11H,2,4-8H2,1,3H3", "smiles": "C=C(C#N)C(=O)OC(C)CCCCCC" }, { "compound_id": 2133062, "pref_name": "FEXOFENADINE", "inchikey": "RWTNPBWLLIMQHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)", "smiles": "CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1" }, { "compound_id": 2127054, "pref_name": "IROFULVEN", "inchikey": "NICJCIQSJJKZAH-AWEZNQCLSA-N", "inchi": "InChI=1S/C15H18O3/c1-8-6-10-12(11(8)7-16)9(2)15(4-5-15)14(3,18)13(10)17/h6,16,18H,4-5,7H2,1-3H3/t14-/m0/s1", "smiles": "CC1=C(CO)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1" }, { "compound_id": 2124698, "pref_name": "MOMETASONE FUROATE", "inchikey": "WOFMFGQZHJDGCX-ZULDAHANSA-N", "inchi": "InChI=1S/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3/t15-,18+,19+,21+,24+,25+,26+,27+/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl" }, { "compound_id": 2321251, "pref_name": "P-TOLUENESULFONAMIDE", "inchikey": "LMYRWZFENFIFIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)", "smiles": "Cc1ccc(S(N)(=O)=O)cc1" }, { "compound_id": 2321016, "pref_name": "CHLOROQUINE SULPHATE", "inchikey": "OJPWHUOVKVKBQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26ClN3.H2O4S/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;1-5(2,3)4/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);(H2,1,2,3,4)", "smiles": "CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=S(=O)(O)O" }, { "compound_id": 2124521, "pref_name": "LOTEPREDNOL ETABONATE", "inchikey": "DMKSVUSAATWOCU-HROMYWEYSA-N", "inchi": "InChI=1S/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3/t16-,17-,18-,19+,22-,23-,24-/m0/s1", "smiles": "CCOC(=O)O[C@]1(C(=O)OCCl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C" }, { "compound_id": 2319565, "pref_name": "E133", "inchikey": "KAUVZDZPYWCIIV-UHFFFAOYSA-L", "inchi": "InChI=1S/C47H49N3O7S2.ClH.2Na/c1-6-49(31-35-11-9-13-43(29-35)58(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56;;;/h9-30H,6-8,31-32H2,1-5H3,(H2,51,52,53,54,55,56);1H;;/q;;2*+1/p-2", "smiles": "CCOc1ccc(Nc2ccc(/C(=C3/C=C/C(=[N+](/CC)Cc4cccc(S(=O)(=O)[O-])c4)C=C3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)[O-])c4)cc3C)cc2)cc1.[Cl-].[Na+].[Na+]" }, { "compound_id": 2125945, "pref_name": "BENIDIPINE", "inchikey": "QZVNQOLPLYWLHQ-ZEQKJWHPSA-N", "inchi": "InChI=1S/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3/t23-,26-/m1/s1", "smiles": "COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CCCN(Cc3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1" }, { "compound_id": 2324153, "pref_name": "DINALBUPHINE SEBACATE", "inchikey": "ALOIOAGKUOQNID-ITCIXCFHSA-N", "inchi": "InChI=1S/C52H68N2O10/c55-35-19-21-51(59)39-27-33-15-17-37(45-43(33)49(51,47(35)63-45)23-25-53(39)29-31-9-7-10-31)61-41(57)13-5-3-1-2-4-6-14-42(58)62-38-18-16-34-28-40-52(60)22-20-36(56)48-50(52,44(34)46(38)64-48)24-26-54(40)30-32-11-8-12-32/h15-18,31-32,35-36,39-40,47-48,55-56,59-60H,1-14,19-30H2/t35-,36-,39+,40+,47-,48-,49-,50-,51+,52+/m0/s1", "smiles": "O=C(CCCCCCCCC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314)Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314" }, { "compound_id": 2321617, "pref_name": "OMEPRAZOLE SODIUM", "inchikey": "RYXPMWYHEBGTRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N3O3S.Na/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h5-8H,9H2,1-4H3;/q-1;+1", "smiles": "COc1ccc2[n-]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.[Na+]" }, { "compound_id": 2320626, "pref_name": "APRATASTAT", "inchikey": "MAVDNGWEBZTACC-HNNXBMFYSA-N", "inchi": "InChI=1S/C17H22N2O6S2/c1-17(2)15(16(21)18-22)19(9-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-10-20/h5-8,15,20,22H,9-12H2,1-2H3,(H,18,21)/t15-/m0/s1", "smiles": "CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO" }, { "compound_id": 2318706, "pref_name": "MEQUINOL", "inchikey": "NWVVVBRKAWDGAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3", "smiles": "COc1ccc(O)cc1" }, { "compound_id": 2138213, "pref_name": "CYCLOSPORINE_M16", "inchikey": "DHYRUKVBFYZAJH-LBKIHLNRSA-N", "inchi": "InChI=1S/C62H111N11O14/c1-25-27-28-38(11)50(75)49-54(79)65-41(26-2)56(81)67(18)33-46(74)68(19)42(29-34(3)4)52(77)66-47(36(7)8)59(84)70(21)44(31-61(14,15)86)53(78)63-39(12)51(76)64-40(13)55(80)71(22)45(32-62(16,17)87)58(83)69(20)43(30-35(5)6)57(82)72(23)48(37(9)10)60(85)73(49)24/h25,27,34-45,47-50,75,86-87H,26,28-33H2,1-24H3,(H,63,78)(H,64,76)(H,65,79)(H,66,77)/b27-25+/t38-,39+,40-,41+,42+,43+,44+,45+,47+,48+,49+,50-/m1/s1", "smiles": "C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)(C)O)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)(C)O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C" }, { "compound_id": 2128491, "pref_name": "TNP-2092", "inchikey": "OPZFMLLAJBIKAN-YSBZUPOXSA-N", "inchi": "InChI=1S/C65H81FN6O15/c1-31-13-12-14-32(2)61(80)68-50-44(56(77)47-48(57(50)78)55(76)37(7)59-49(47)60(79)64(9,87-59)85-26-20-46(84-11)33(3)58(86-38(8)73)36(6)54(75)35(5)53(31)74)28-67-71-24-18-41(19-25-71)69(10)65(21-22-65)40-17-23-70(29-40)52-34(4)51-42(39-15-16-39)27-43(63(82)83)62(81)72(51)30-45(52)66/h12-14,20,26-28,30-31,33,35-36,39-41,46,53-54,58,74-78H,15-19,21-25,29H2,1-11H3,(H,68,80)(H,82,83)/b13-12+,26-20+,32-14-,67-28+/t31-,33-,35+,36-,40+,46-,53-,54+,58+,64-/m0/s1", "smiles": "CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCC(N(C)C6([C@@H]7CCN(c8c(F)cn9c(=O)c(C(=O)O)cc(C%10CC%10)c9c8C)C7)CC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\\C=C\\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C" }, { "compound_id": 2125877, "pref_name": "AV-101", "inchikey": "HQLHZNDJQSRKDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClN2O3/c11-5-1-2-6(7(12)3-5)9(14)4-8(13)10(15)16/h1-3,8H,4,12-13H2,(H,15,16)", "smiles": "Nc1cc(Cl)ccc1C(=O)CC(N)C(=O)O" }, { "compound_id": 2324053, "pref_name": "APRAMYCIN", "inchikey": "XZNUGFQTQHRASN-PSDDYZKFSA-N", "inchi": "InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8?,9-,10-,11+,12+,13+,14-,15-,16-,17-,18?,19+,20-,21-/m1/s1", "smiles": "CN[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](N)[C@H](O)[C@H]2O)OC2C[C@@H](N)[C@@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)OC2[C@@H]1O" }, { "compound_id": 2123788, "pref_name": "EDETATE CALCIUM DISODIUM", "inchikey": "JHECKPXUCKQCSH-UHFFFAOYSA-J", "inchi": "InChI=1S/C10H16N2O8.Ca.2Na.H2O/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;;1H2/q;+2;2*+1;/p-4", "smiles": "O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Ca+2].[Na+].[Na+]" }, { "compound_id": 2126458, "pref_name": "DIACEREIN", "inchikey": "TYNLGDBUJLVSMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12O8/c1-8(20)26-13-5-3-4-11-15(13)18(23)16-12(17(11)22)6-10(19(24)25)7-14(16)27-9(2)21/h3-7H,1-2H3,(H,24,25)", "smiles": "CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O" }, { "compound_id": 2127293, "pref_name": "MARIBAVIR", "inchikey": "KJFBVJALEQWJBS-XUXIUFHCSA-N", "inchi": "InChI=1S/C15H19Cl2N3O4/c1-6(2)18-15-19-9-3-7(16)8(17)4-10(9)20(15)14-13(23)12(22)11(5-21)24-14/h3-4,6,11-14,21-23H,5H2,1-2H3,(H,18,19)/t11-,12-,13-,14-/m0/s1", "smiles": "CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O" }, { "compound_id": 2322329, "pref_name": "AFELETECAN HYDROCHLORIDE", "inchikey": "XQWYWSHYKUJQDC-NZGUGFNHSA-N", "inchi": "InChI=1S/C45H49N7O11S.ClH/c1-6-45(30-17-33-35-25(15-24-9-7-8-10-31(24)49-35)19-52(33)40(56)29(30)20-60-43(45)58)63-41(57)34(22(2)3)51-39(55)32(16-27-18-46-21-47-27)50-44(64)48-26-11-13-28(14-12-26)62-42-37(54)38(59-5)36(53)23(4)61-42;/h7-15,17-18,21-23,32,34,36-38,42,53-54H,6,16,19-20H2,1-5H3,(H,46,47)(H,51,55)(H2,48,50,64);1H/t23-,32-,34-,36+,37-,38+,42+,45-;/m0./s1", "smiles": "CC[C@@]1(OC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]cn2)NC(=S)Nc2ccc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]3O)cc2)C(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.Cl" }, { "compound_id": 2127551, "pref_name": "NINTEDANIB", "inchikey": "XZXHXSATPCNXJR-ZIADKAODSA-N", "inchi": "InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28-", "smiles": "COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1" }, { "compound_id": 2320342, "pref_name": "SODIUM GLYCEROPHOSPHATE", "inchikey": "ZFWBICOQSSBMLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7O6P.2Na/c4-1-3(5)2-9-10(6,7)8;;/h3H,1-2H2,(H2,6,7,8);;/q-2;2*+1", "smiles": "O=P(O)(O)OCC([O-])C[O-].[Na+].[Na+]" }, { "compound_id": 2126760, "pref_name": "FOLIGLURAX", "inchikey": "ZTEDNASHAWNBKQ-NCELDCMTSA-N", "inchi": "InChI=1S/C23H23N3O3S/c27-25-19-13-22(20-14-23-17(15-24-20)5-11-30-23)29-21-4-3-16(12-18(19)21)2-1-6-26-7-9-28-10-8-26/h3-5,11-15,27H,1-2,6-10H2/b25-19+", "smiles": "O/N=c1\\cc(-c2cc3sccc3cn2)oc2ccc(CCCN3CCOCC3)cc12" }, { "compound_id": 2324299, "pref_name": "NAVAFENTEROL", "inchikey": "ZNKWRAKPQQZLNX-ZDQHWEPJSA-N", "inchi": "InChI=1S/C38H42N6O6S2/c1-43(25-8-10-26(11-9-25)50-37(48)38(49,33-5-2-19-51-33)34-6-3-20-52-34)17-4-18-44-30-14-7-24(21-29(30)41-42-44)22-39-23-32(46)27-12-15-31(45)36-28(27)13-16-35(47)40-36/h2-3,5-7,12-16,19-21,25-26,32,39,45-46,49H,4,8-11,17-18,22-23H2,1H3,(H,40,47)/t25-,26-,32-/m0/s1", "smiles": "CN(CCCn1nnc2cc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)ccc21)[C@H]1CC[C@H](OC(=O)C(O)(c2cccs2)c2cccs2)CC1" }, { "compound_id": 2128723, "pref_name": "ZANUBRUTINIB", "inchikey": "RNOAOAWBMHREKO-QFIPXVFZSA-N", "inchi": "InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1", "smiles": "C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1" }, { "compound_id": 2323949, "pref_name": "ELAFIBRANOR", "inchikey": "AFLFKFHDSCQHOL-IZZDOVSWSA-N", "inchi": "InChI=1S/C22H24O4S/c1-14-12-16(13-15(2)20(14)26-22(3,4)21(24)25)6-11-19(23)17-7-9-18(27-5)10-8-17/h6-13H,1-5H3,(H,24,25)/b11-6+", "smiles": "CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1" }, { "compound_id": 2128355, "pref_name": "TAMSULOSIN", "inchikey": "DRHKJLXJIQTDTD-OAHLLOKOSA-N", "inchi": "InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1", "smiles": "CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1" }, { "compound_id": 2127298, "pref_name": "MAVACAMTEN", "inchikey": "RLCLASQCAPXVLM-NSHDSACASA-N", "inchi": "InChI=1S/C15H19N3O2/c1-10(2)18-14(19)9-13(17-15(18)20)16-11(3)12-7-5-4-6-8-12/h4-11,16H,1-3H3,(H,17,20)/t11-/m0/s1", "smiles": "CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O" }, { "compound_id": 2321026, "pref_name": "VILANTEROL .ALPHA.-PHENYL CINNAMATE", "inchikey": "KAMFDHLRBHTIMJ-AZDLLSQWSA-N", "inchi": "InChI=1S/C24H33Cl2NO5.C15H12O2/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28;16-15(17)14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h5-9,14,24,27-30H,1-4,10-13,15-17H2;1-11H,(H,16,17)/b;14-11+/t24-;/m0./s1", "smiles": "O=C(O)/C(=C/c1ccccc1)c1ccccc1.OCc1cc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O" }, { "compound_id": 2324331, "pref_name": "CIS-UROCANIC ACID", "inchikey": "LOIYMIARKYCTBW-UPHRSURJSA-N", "inchi": "InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1-", "smiles": "O=C(O)/C=C\\c1c[nH]cn1" }, { "compound_id": 2319537, "pref_name": "VELDOREOTIDE", "inchikey": "ABFNTRQPWNXUHA-NNIYEDDKSA-N", "inchi": "InChI=1S/C60H74N12O10/c1-37(73)54-59(81)70-50(31-39-18-6-3-7-19-39)60(82)72(36-51(62)74)29-15-26-52(75)63-28-14-25-53(76)66-47(30-38-16-4-2-5-17-38)56(78)68-49(33-41-35-65-45-23-11-9-21-43(41)45)58(80)69-48(32-40-34-64-44-22-10-8-20-42(40)44)57(79)67-46(55(77)71-54)24-12-13-27-61/h2-11,16-23,34-35,37,46-50,54,64-65,73H,12-15,24-33,36,61H2,1H3,(H2,62,74)(H,63,75)(H,66,76)(H,67,79)(H,68,78)(H,69,80)(H,70,81)(H,71,77)/t37?,46-,47-,48+,49-,50-,54-/m0/s1", "smiles": "CC(O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCNC(=O)CCCN(CC(N)=O)C(=O)[C@H](Cc2ccccc2)NC1=O" }, { "compound_id": 2127815, "pref_name": "PHENFORMIN", "inchikey": "ICFJFFQQTFMIBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N5/c11-9(12)15-10(13)14-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H6,11,12,13,14,15)", "smiles": "N=C(N)NC(=N)NCCc1ccccc1" }, { "compound_id": 2320826, "pref_name": "LADOSTIGIL", "inchikey": "LHXOCOHMBFOVJS-OAHLLOKOSA-N", "inchi": "InChI=1S/C16H20N2O2/c1-4-10-17-15-9-7-12-6-8-13(11-14(12)15)20-16(19)18(3)5-2/h1,6,8,11,15,17H,5,7,9-10H2,2-3H3/t15-/m1/s1", "smiles": "C#CCN[C@@H]1CCc2ccc(OC(=O)N(C)CC)cc21" }, { "compound_id": 2126241, "pref_name": "CHOLINE CHLORIDE", "inchikey": "SGMZJAMFUVOLNK-UHFFFAOYSA-M", "inchi": "InChI=1S/C5H14NO.ClH/c1-6(2,3)4-5-7;/h7H,4-5H2,1-3H3;1H/q+1;/p-1", "smiles": "C[N+](C)(C)CCO.[Cl-]" }, { "compound_id": 2321478, "pref_name": "ZOMEPIRAC SODIUM", "inchikey": "ZJXLSCXDGPDZOL-UHFFFAOYSA-M", "inchi": "InChI=1S/C15H14ClNO3.Na.2H2O/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10;;;/h3-7H,8H2,1-2H3,(H,18,19);;2*1H2/q;+1;;/p-1", "smiles": "Cc1cc(CC(=O)[O-])n(C)c1C(=O)c1ccc(Cl)cc1.O.O.[Na+]" }, { "compound_id": 2127379, "pref_name": "MIRODENAFIL", "inchikey": "MIJFNYMSCFYZNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H37N5O5S/c1-4-7-19-18-30(6-3)24-23(19)27-25(28-26(24)33)21-17-20(8-9-22(21)36-16-5-2)37(34,35)31-12-10-29(11-13-31)14-15-32/h8-9,17-18,32H,4-7,10-16H2,1-3H3,(H,27,28,33)", "smiles": "CCCOc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1-c1nc2c(CCC)cn(CC)c2c(=O)[nH]1" }, { "compound_id": 2125213, "pref_name": "SECNIDAZOLE", "inchikey": "KPQZUUQMTUIKBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11N3O3/c1-5(11)4-9-6(2)8-3-7(9)10(12)13/h3,5,11H,4H2,1-2H3", "smiles": "Cc1ncc([N+](=O)[O-])n1CC(C)O" }, { "compound_id": 2320067, "pref_name": "KRYPTON", "inchikey": "DNNSSWSSYDEUBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/Kr", "smiles": "[Kr]" }, { "compound_id": 2127111, "pref_name": "KZR-616", "inchikey": "GHYOCDFICYLMRF-UTIIJYGPSA-N", "inchi": "InChI=1S/C30H42N4O8/c1-19(31-24(35)17-34-12-14-41-15-13-34)28(38)33-25(26(36)21-8-10-22(40-3)11-9-21)29(39)32-23(16-20-6-4-5-7-20)27(37)30(2)18-42-30/h6,8-11,19,23,25-26,36H,4-5,7,12-18H2,1-3H3,(H,31,35)(H,32,39)(H,33,38)/t19-,23-,25-,26+,30+/m0/s1", "smiles": "COc1ccc([C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1" }, { "compound_id": 2125492, "pref_name": "TOREMIFENE CITRATE", "inchikey": "IWEQQRMGNVVKQW-OQKDUQJOSA-N", "inchi": "InChI=1S/C26H28ClNO.C6H8O7/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-16H,17-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-;", "smiles": "CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O" }, { "compound_id": 2319715, "pref_name": "NIFUROXAZIDE", "inchikey": "YCWSUKQGVSGXJO-NTUHNPAUSA-N", "inchi": "InChI=1S/C12H9N3O5/c16-9-3-1-8(2-4-9)12(17)14-13-7-10-5-6-11(20-10)15(18)19/h1-7,16H,(H,14,17)/b13-7+", "smiles": "O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1" }, { "compound_id": 2321336, "pref_name": "GSK-945237", "inchikey": "SRICOHRDRMZREQ-MRXNPFEDSA-N", "inchi": "InChI=1S/C24H26FN5O3/c25-19-3-1-15-2-4-21(31)30-14-16(22(19)23(15)30)13-29-7-5-17(6-8-29)26-12-18-11-20-24(28-27-18)33-10-9-32-20/h1-4,11,16-17,26H,5-10,12-14H2/t16-/m1/s1", "smiles": "O=c1ccc2ccc(F)c3c2n1C[C@H]3CN1CCC(NCc2cc3c(nn2)OCCO3)CC1" }, { "compound_id": 2125046, "pref_name": "PREDNICARBATE", "inchikey": "FNPXMHRZILFCKX-KAJVQRHHSA-N", "inchi": "InChI=1S/C27H36O8/c1-5-22(31)34-15-21(30)27(35-24(32)33-6-2)12-10-19-18-8-7-16-13-17(28)9-11-25(16,3)23(18)20(29)14-26(19,27)4/h9,11,13,18-20,23,29H,5-8,10,12,14-15H2,1-4H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1", "smiles": "CCOC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C" }, { "compound_id": 2318834, "pref_name": "CANRENOATE", "inchikey": "PBKZPPIHUVSDNM-WNHSNXHDSA-N", "inchi": "InChI=1S/C22H30O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25)/t16-,17+,18+,20+,21+,22-/m1/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)CCC(=O)O" }, { "compound_id": 2123437, "pref_name": "CHLORPHENTERMINE HYDROCHLORIDE", "inchikey": "WEJDYJKJPUPMLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14ClN.ClH/c1-10(2,12)7-8-3-5-9(11)6-4-8;/h3-6H,7,12H2,1-2H3;1H", "smiles": "CC(C)(N)Cc1ccc(Cl)cc1.Cl" }, { "compound_id": 2125019, "pref_name": "POMALIDOMIDE", "inchikey": "UVSMNLNDYGZFPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N3O4/c14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18/h1-3,8H,4-5,14H2,(H,15,17,18)", "smiles": "Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O" }, { "compound_id": 2318889, "pref_name": "UMBRALISIB TOSYLATE", "inchikey": "KYJWUPZPSXZEPG-NTISSMGPSA-N", "inchi": "InChI=1S/C31H24F3N5O3.C7H8O3S/c1-15(2)41-24-9-7-18(12-22(24)34)27-26-30(35)36-14-37-31(26)39(38-27)16(3)29-25(17-5-4-6-19(32)11-17)28(40)21-13-20(33)8-10-23(21)42-29;1-6-2-4-7(5-3-6)11(8,9)10/h4-16H,1-3H3,(H2,35,36,37);2-5H,1H3,(H,8,9,10)/t16-;/m0./s1", "smiles": "CC(C)Oc1ccc(-c2nn([C@@H](C)c3oc4ccc(F)cc4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1F.Cc1ccc(S(=O)(=O)O)cc1" }, { "compound_id": 2126532, "pref_name": "ECABET", "inchikey": "IWCWQNVIUXZOMJ-MISYRCLQSA-N", "inchi": "InChI=1S/C20H28O5S/c1-12(2)14-10-13-6-7-17-19(3,8-5-9-20(17,4)18(21)22)15(13)11-16(14)26(23,24)25/h10-12,17H,5-9H2,1-4H3,(H,21,22)(H,23,24,25)/t17-,19-,20-/m1/s1", "smiles": "CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2" }, { "compound_id": 2126748, "pref_name": "FLUOXETINE", "inchikey": "RTHCYVBBDHJXIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3", "smiles": "CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1" }, { "compound_id": 2319283, "pref_name": "DEFERITAZOLE MAGNESIUM", "inchikey": "MVAWDZLMOYASSX-JPKZNVRTSA-L", "inchi": "InChI=1S/C18H25NO7S.Mg.H2O/c1-18(17(21)22)12-27-16(19-18)13-4-3-5-14(15(13)20)26-11-10-25-9-8-24-7-6-23-2;;/h3-5,20H,6-12H2,1-2H3,(H,21,22);;1H2/q;+2;/p-2/t18-;;/m1../s1", "smiles": "COCCOCCOCCOc1cccc(C2=N[C@@](C)(C(=O)[O-])CS2)c1O.O[Mg+]" }, { "compound_id": 2123447, "pref_name": "CHLORZOXAZONE", "inchikey": "TZFWDZFKRBELIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)", "smiles": "O=c1[nH]c2cc(Cl)ccc2o1" }, { "compound_id": 2320822, "pref_name": "TASISULAM SODIUM", "inchikey": "JCOHXVDKRMWUQP-UHFFFAOYSA-M", "inchi": "InChI=1S/C11H6BrCl2NO3S2.Na/c12-9-3-4-10(19-9)20(17,18)15-11(16)7-2-1-6(13)5-8(7)14;/h1-5H,(H,15,16);/q;+1/p-1", "smiles": "O=C([N-]S(=O)(=O)c1ccc(Br)s1)c1ccc(Cl)cc1Cl.[Na+]" }, { "compound_id": 2128710, "pref_name": "XANTHOHUMOL", "inchikey": "ORXQGKIUCDPEAJ-YRNVUSSQSA-N", "inchi": "InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+", "smiles": "COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(O)cc1" }, { "compound_id": 2319544, "pref_name": "URAPIDIL HYDROCHLORIDE", "inchikey": "KTMLZVUAXJERAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H29N5O3.ClH/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3;/h4-5,7-8,15,21H,6,9-14H2,1-3H3;1H", "smiles": "COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1.Cl" }, { "compound_id": 2126970, "pref_name": "IDASANUTLIN", "inchikey": "TVTXCJFHQKSQQM-LJQIRTBHSA-N", "inchi": "InChI=1S/C31H29Cl2F2N3O4/c1-30(2,3)14-24-31(15-36,19-10-9-17(32)13-21(19)34)25(18-6-5-7-20(33)26(18)35)27(38-24)28(39)37-22-11-8-16(29(40)41)12-23(22)42-4/h5-13,24-25,27,38H,14H2,1-4H3,(H,37,39)(H,40,41)/t24-,25-,27+,31-/m0/s1", "smiles": "COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F" }, { "compound_id": 2127609, "pref_name": "OMADACYCLINE", "inchikey": "JEECQCWWSTZDCK-IQZGDKDPSA-N", "inchi": "InChI=1S/C29H40N4O7/c1-28(2,3)12-31-11-14-10-17(32(4)5)15-8-13-9-16-21(33(6)7)24(36)20(27(30)39)26(38)29(16,40)25(37)18(13)23(35)19(15)22(14)34/h10,13,16,21,31,34,36-37,40H,8-9,11-12H2,1-7H3,(H2,30,39)/t13-,16-,21-,29-/m0/s1", "smiles": "CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O" }, { "compound_id": 2123850, "pref_name": "EPOPROSTENOL SODIUM", "inchikey": "LMHIPJMTZHDKEW-XQYLJSSYSA-M", "inchi": "InChI=1S/C20H32O5.Na/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22;/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24);/q;+1/p-1/b11-10+,15-8-;/t14-,16+,17+,18+,19-;/m0./s1", "smiles": "CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@@H]2O/C(=C\\CCCC(=O)[O-])C[C@@H]21.[Na+]" }, { "compound_id": 2322082, "pref_name": "VIPADENANT", "inchikey": "HQSBCDPYXDGTCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N7O/c1-9-7-10(4-5-11(9)17)8-23-15-14(21-22-23)13(19-16(18)20-15)12-3-2-6-24-12/h2-7H,8,17H2,1H3,(H2,18,19,20)", "smiles": "Cc1cc(Cn2nnc3c(-c4ccco4)nc(N)nc32)ccc1N" }, { "compound_id": 2321165, "pref_name": "CHLORHEXIDINE DIACETATE", "inchikey": "WDRFFJWBUDTUCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30Cl2N10.2C2H4O2/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;2*1-2(3)4/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*1H3,(H,3,4)", "smiles": "CC(=O)O.CC(=O)O.NC(=N\\CCCCCC/N=C(N)/N=C(\\N)Nc1ccc(Cl)cc1)/N=C(\\N)Nc1ccc(Cl)cc1" }, { "compound_id": 2318664, "pref_name": "IOWH-032", "inchikey": "DSFNLJXHXBIKDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15Br2N3O4/c23-17-10-14(11-18(24)19(17)28)20-26-22(31-27-20)21(29)25-12-13-6-8-16(9-7-13)30-15-4-2-1-3-5-15/h1-11,28H,12H2,(H,25,29)", "smiles": "O=C(NCc1ccc(Oc2ccccc2)cc1)c1nc(-c2cc(Br)c(O)c(Br)c2)no1" }, { "compound_id": 2319507, "pref_name": "PRALSETINIB", "inchikey": "GBLBJPZSROAGMF-RWYJCYHVSA-N", "inchi": "InChI=1S/C27H32FN9O2/c1-16-11-22(33-23-12-17(2)35-36-23)34-25(31-16)19-7-9-27(39-4,10-8-19)26(38)32-18(3)20-5-6-24(29-13-20)37-15-21(28)14-30-37/h5-6,11-15,18-19H,7-10H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/t18-,19-,27+/m0/s1", "smiles": "CO[C@]1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CC[C@H](c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1" }, { "compound_id": 2123736, "pref_name": "DOLASETRON MESYLATE", "inchikey": "QTFFGPOXNNGTGZ-LIFGOUTFSA-N", "inchi": "InChI=1S/C19H20N2O3.CH4O3S.H2O/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17;1-5(2,3)4;/h1-4,9,11-14,20H,5-8,10H2;1H3,(H,2,3,4);1H2/t11-,12-,13+,14+;;", "smiles": "CS(=O)(=O)O.O.O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12" }, { "compound_id": 2126879, "pref_name": "GOSERELIN", "inchikey": "BLCLNMBMMGCOAS-URPVMXJPSA-N", "inchi": "InChI=1S/C59H84N18O14/c1-31(2)22-40(49(82)68-39(12-8-20-64-57(60)61)56(89)77-21-9-13-46(77)55(88)75-76-58(62)90)69-54(87)45(29-91-59(3,4)5)74-50(83)41(23-32-14-16-35(79)17-15-32)70-53(86)44(28-78)73-51(84)42(24-33-26-65-37-11-7-6-10-36(33)37)71-52(85)43(25-34-27-63-30-66-34)72-48(81)38-18-19-47(80)67-38/h6-7,10-11,14-17,26-27,30-31,38-46,65,78-79H,8-9,12-13,18-25,28-29H2,1-5H3,(H,63,66)(H,67,80)(H,68,82)(H,69,87)(H,70,86)(H,71,85)(H,72,81)(H,73,84)(H,74,83)(H,75,88)(H4,60,61,64)(H3,62,76,90)/t38-,39-,40-,41-,42-,43-,44-,45+,46-/m0/s1", "smiles": "CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O" }, { "compound_id": 2124999, "pref_name": "PITAVASTATIN SODIUM", "inchikey": "NBDQGOCGYHMDSJ-NRFPMOEYSA-M", "inchi": "InChI=1S/C25H24FNO4.Na/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31;/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31);/q;+1/p-1/b12-11+;/t18-,19-;/m1./s1", "smiles": "O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.[Na+]" }, { "compound_id": 2318767, "pref_name": "MK-6913", "inchikey": "LYLIIGQPIKTONH-RUZDIDTESA-N", "inchi": "InChI=1S/C25H27N3O2/c1-24(2,3)28-22-10-9-19-20(23(22)26-27-28)16-25(12-11-17(29)15-21(19)25)13-14-30-18-7-5-4-6-8-18/h4-10,15H,11-14,16H2,1-3H3/t25-/m1/s1", "smiles": "CC(C)(C)n1nnc2c3c(ccc21)C1=CC(=O)CC[C@@]1(CCOc1ccccc1)C3" }, { "compound_id": 2127997, "pref_name": "RANIRESTAT", "inchikey": "QCVNMNYRNIMDKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11BrFN3O4/c18-10-4-3-9(11(19)6-10)8-21-14(24)12-2-1-5-22(12)17(16(21)26)7-13(23)20-15(17)25/h1-6H,7-8H2,(H,20,23,25)", "smiles": "O=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1cccn12" }, { "compound_id": 2321728, "pref_name": "URETHANE", "inchikey": "JOYRKODLDBILNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)", "smiles": "CCOC(N)=O" }, { "compound_id": 2321437, "pref_name": "REMIMAZOLAM BESYLATE", "inchikey": "QMTKNJZIWGTNTE-LMOVPXPDSA-N", "inchi": "InChI=1S/C21H19BrN4O2.C6H6O3S/c1-13-12-24-21-17(7-9-19(27)28-2)25-20(16-5-3-4-10-23-16)15-11-14(22)6-8-18(15)26(13)21;7-10(8,9)6-4-2-1-3-5-6/h3-6,8,10-12,17H,7,9H2,1-2H3;1-5H,(H,7,8,9)/t17-;/m0./s1", "smiles": "COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21.O=S(=O)(O)c1ccccc1" }, { "compound_id": 2318611, "pref_name": "ROLUPERIDONE", "inchikey": "RNRYULFRLCBRQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23FN2O2/c23-19-7-5-17(6-8-19)21(26)15-24-11-9-16(10-12-24)13-25-14-18-3-1-2-4-20(18)22(25)27/h1-8,16H,9-15H2", "smiles": "O=C(CN1CCC(CN2Cc3ccccc3C2=O)CC1)c1ccc(F)cc1" }, { "compound_id": 2123918, "pref_name": "ETHINYL ESTRADIOL", "inchikey": "BFPYWIDHMRZLRN-SLHNCBLASA-N", "inchi": "InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C" }, { "compound_id": 2127420, "pref_name": "MOEXIPRIL", "inchikey": "UWWDHYUMIORJTA-HSQYWUDLSA-N", "inchi": "InChI=1S/C27H34N2O7/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32)/t17-,21-,22-/m0/s1", "smiles": "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O" }, { "compound_id": 2324520, "pref_name": "BMS-816336", "inchikey": "OAAZMUGLOXGVNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27NO3/c23-18-11-22(12-18)19(24)10-21(15-4-2-1-3-5-15)16-6-13-7-17(21)9-14(8-16)20(13)25/h1-5,13-14,16-18,20,23,25H,6-12H2", "smiles": "O=C(CC1(c2ccccc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1" }, { "compound_id": 2320379, "pref_name": "DUTETRABENAZINE", "inchikey": "MKJIEFSOBYUXJB-LIJFRPJRSA-N", "inchi": "InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/i3D3,4D3", "smiles": "[2H]C([2H])([2H])Oc1cc2c(cc1OC([2H])([2H])[2H])C1CC(=O)C(CC(C)C)CN1CC2" }, { "compound_id": 2322062, "pref_name": "DOCOSAPENTAENOIC ACID", "inchikey": "YUFFSWGQGVEMMI-JLNKQSITSA-N", "inchi": "InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-", "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)O" }, { "compound_id": 2124986, "pref_name": "PIOGLITAZONE HYDROCHLORIDE", "inchikey": "GHUUBYQTCDQWRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O3S.ClH/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17;/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23);1H", "smiles": "CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1.Cl" }, { "compound_id": 2320003, "pref_name": "TENOFOVIR DISOPROXIL ASPARTATE", "inchikey": "CCIDLBRRXVNEDK-KJTVYDLOSA-N", "inchi": "InChI=1S/C19H30N5O10P.C4H7NO4/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24;5-2(4(8)9)1-3(6)7/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22);2H,1,5H2,(H,6,7)(H,8,9)/t14-;2-/m10/s1", "smiles": "CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C.N[C@@H](CC(=O)O)C(=O)O" }, { "compound_id": 2126222, "pref_name": "CFI-400945", "inchikey": "DADASRPKWOGKCU-FVTQAUBDSA-N", "inchi": "InChI=1S/C33H34N4O3/c1-20-17-37(18-21(2)40-20)19-23-6-4-22(5-7-23)8-12-29-26-11-9-24(14-31(26)36-35-29)28-16-33(28)27-15-25(39-3)10-13-30(27)34-32(33)38/h4-15,20-21,28H,16-19H2,1-3H3,(H,34,38)(H,35,36)/b12-8+/t20-,21+,28-,33-/m0/s1", "smiles": "COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5C[C@H](C)O[C@H](C)C5)cc4)n[nH]c3c1)C(=O)N2" }, { "compound_id": 2124164, "pref_name": "HEXYLCAINE HYDROCHLORIDE", "inchikey": "MTFCPNHRBINLRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23NO2.ClH/c1-13(12-17-15-10-6-3-7-11-15)19-16(18)14-8-4-2-5-9-14;/h2,4-5,8-9,13,15,17H,3,6-7,10-12H2,1H3;1H", "smiles": "CC(CNC1CCCCC1)OC(=O)c1ccccc1.Cl" }, { "compound_id": 2321787, "pref_name": "GRANOTAPIDE", "inchikey": "FPUQGCOBYOXAED-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H37F3N2O8/c1-5-50-36(48)38(37(49)51-6-2,27-12-8-7-9-13-27)24-52-33(45)23-25-16-21-32(31(22-25)35(47)44(3)4)43-34(46)30-15-11-10-14-29(30)26-17-19-28(20-18-26)39(40,41)42/h7-22H,5-6,23-24H2,1-4H3,(H,43,46)", "smiles": "CCOC(=O)C(COC(=O)Cc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(C(=O)N(C)C)c1)(C(=O)OCC)c1ccccc1" }, { "compound_id": 2124376, "pref_name": "ISONIAZID", "inchikey": "QRXWMOHMRWLFEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)", "smiles": "NNC(=O)c1ccncc1" }, { "compound_id": 2128023, "pref_name": "REMETINOSTAT", "inchikey": "XDZAHHULFQIBFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21NO6/c1-22-16(20)12-8-10-13(11-9-12)23-15(19)7-5-3-2-4-6-14(18)17-21/h8-11,21H,2-7H2,1H3,(H,17,18)", "smiles": "COC(=O)c1ccc(OC(=O)CCCCCCC(=O)NO)cc1" }, { "compound_id": 2126394, "pref_name": "DAPIVIRINE", "inchikey": "ILAYIAGXTHKHNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19N5/c1-13-10-14(2)19(15(3)11-13)24-18-8-9-22-20(25-18)23-17-6-4-16(12-21)5-7-17/h4-11H,1-3H3,(H2,22,23,24,25)", "smiles": "Cc1cc(C)c(Nc2ccnc(Nc3ccc(C#N)cc3)n2)c(C)c1" }, { "compound_id": 2123338, "pref_name": "CARPHENAZINE MALEATE", "inchikey": "TVPJGGZLZLUPOB-SPIKMXEPSA-N", "inchi": "InChI=1S/C24H31N3O2S.2C4H4O4/c1-2-22(29)19-8-9-24-21(18-19)27(20-6-3-4-7-23(20)30-24)11-5-10-25-12-14-26(15-13-25)16-17-28;2*5-3(6)1-2-4(7)8/h3-4,6-9,18,28H,2,5,10-17H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-", "smiles": "CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2.O=C(O)/C=C\\C(=O)O.O=C(O)/C=C\\C(=O)O" }, { "compound_id": 2318919, "pref_name": "DEUCRAVACITINIB", "inchikey": "BZZKEPGENYLQSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)", "smiles": "CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC" }, { "compound_id": 2319904, "pref_name": "EPETIRIMOD", "inchikey": "UCPMSMNKGXUFCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N5/c1-8(2)6-18-7-16-11-12(18)10-9(17-13(11)14)4-3-5-15-10/h3-5,7-8H,6H2,1-2H3,(H2,14,17)", "smiles": "CC(C)Cn1cnc2c(N)nc3cccnc3c21" }, { "compound_id": 2128264, "pref_name": "SOVAPREVIR", "inchikey": "MHFMTUBUVQZIRE-WINRQGAFSA-N", "inchi": "InChI=1S/C43H53N5O8S/c1-6-28-25-43(28,41(52)46-57(53,54)31-16-17-31)45-39(50)36-22-30(26-48(36)40(51)33(42(2,3)4)23-38(49)47-19-11-8-12-20-47)56-37-24-34(27-13-9-7-10-14-27)44-35-21-29(55-5)15-18-32(35)37/h6-7,9-10,13-15,18,21,24,28,30-31,33,36H,1,8,11-12,16-17,19-20,22-23,25-26H2,2-5H3,(H,45,50)(H,46,52)/t28-,30-,33-,36+,43-/m1/s1", "smiles": "C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)N1CCCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1" }, { "compound_id": 2122869, "pref_name": "ACITRETIN", "inchikey": "IHUNBGSDBOWDMA-AQFIFDHZSA-N", "inchi": "InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12+", "smiles": "COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1C" }, { "compound_id": 2128272, "pref_name": "SPIRAMYCIN", "inchikey": "ACTOXUHEUCPTEW-CEUOBAOPSA-N", "inchi": "InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27-,28+,29+,30+,31-,32+,34+,35+,36-,37-,38-,39+,40+,41+,42+,43-/m1/s1", "smiles": "CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O" }, { "compound_id": 2124056, "pref_name": "FOSFOMYCIN TROMETHAMINE", "inchikey": "QZJIMDIBFFHQDW-LMLSDSMGSA-N", "inchi": "InChI=1S/C4H11NO3.C3H7O4P/c5-4(1-6,2-7)3-8;1-2-3(7-2)8(4,5)6/h6-8H,1-3,5H2;2-3H,1H3,(H2,4,5,6)/t;2-,3+/m.0/s1", "smiles": "C[C@@H]1O[C@@H]1P(=O)(O)O.NC(CO)(CO)CO" }, { "compound_id": 2324048, "pref_name": "ICOSAPENT", "inchikey": "JAZBEHYOTPTENJ-JLNKQSITSA-N", "inchi": "InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-", "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O" }, { "compound_id": 2323901, "pref_name": "APABETALONE", "inchikey": "NETXMUIMUZJUTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2O5/c1-11-7-13(8-12(2)18(11)27-6-5-23)19-21-15-9-14(25-3)10-16(26-4)17(15)20(24)22-19/h7-10,23H,5-6H2,1-4H3,(H,21,22,24)", "smiles": "COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCO)c(C)c3)nc2c1" }, { "compound_id": 2321550, "pref_name": "YM-543", "inchikey": "UKOOBSDARBTSHN-NGOMLPPMSA-M", "inchi": "InChI=1S/C23H24O6.C5H14NO/c24-12-19-20(26)21(27)22(28)23(29-19)17-11-13(6-7-18(17)25)8-14-9-15-4-2-1-3-5-16(15)10-14;1-6(2,3)4-5-7/h1-7,9-11,19-28H,8,12H2;7H,4-5H2,1-3H3/q;+1/p-1/t19-,20-,21+,22-,23+;/m1./s1", "smiles": "C[N+](C)(C)CCO.[O-]c1ccc(Cc2cc3cccccc-3c2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" }, { "compound_id": 2126043, "pref_name": "BMS-986104", "inchikey": "BPMMYKAHRIEVDH-VOQZNFBZSA-N", "inchi": "InChI=1S/C22H35NO/c1-2-3-4-5-6-17-7-8-19-14-20(10-9-18(19)13-17)21-11-12-22(23,15-21)16-24/h9-10,14,17,21,24H,2-8,11-13,15-16,23H2,1H3/t17-,21+,22-/m1/s1", "smiles": "CCCCCC[C@@H]1CCc2cc([C@H]3CC[C@](N)(CO)C3)ccc2C1" }, { "compound_id": 2320713, "pref_name": "DIPRAGLURANT", "inchikey": "LZXMUJCJAWVHPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12FN3/c17-13-8-9-16-19-15(12-20(16)11-13)7-2-1-5-14-6-3-4-10-18-14/h3-4,6,8-12H,2,7H2", "smiles": "Fc1ccc2nc(CCC#Cc3ccccn3)cn2c1" }, { "compound_id": 2123963, "pref_name": "FELBAMATE", "inchikey": "WKGXYQFOCVYPAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)", "smiles": "NC(=O)OCC(COC(N)=O)c1ccccc1" }, { "compound_id": 2127973, "pref_name": "QUINAGOLIDE", "inchikey": "GDFGTRDCCWFXTG-ZIFCJYIRSA-N", "inchi": "InChI=1S/C20H33N3O3S/c1-4-10-22-14-17(21-27(25,26)23(5-2)6-3)11-16-12-18-15(13-19(16)22)8-7-9-20(18)24/h7-9,16-17,19,21,24H,4-6,10-14H2,1-3H3/t16-,17+,19-/m1/s1", "smiles": "CCCN1C[C@@H](NS(=O)(=O)N(CC)CC)C[C@@H]2Cc3c(O)cccc3C[C@H]21" }, { "compound_id": 2125002, "pref_name": "PLECANATIDE", "inchikey": "NSPHQWLKCGGCQR-DLJDZFDSSA-N", "inchi": "InChI=1S/C65H104N18O26S4/c1-25(2)15-34-55(98)80-41-24-113-110-21-38(58(101)77-37(65(108)109)16-26(3)4)71-44(87)20-69-62(105)50(30(10)84)83-61(104)40(78-51(94)29(9)70-63(106)48(27(5)6)81-57(100)35(18-43(68)86)76-64(107)49(28(7)8)82-60(41)103)23-112-111-22-39(59(102)73-32(53(96)75-34)11-13-45(88)89)79-54(97)33(12-14-46(90)91)72-56(99)36(19-47(92)93)74-52(95)31(66)17-42(67)85/h25-41,48-50,84H,11-24,66H2,1-10H3,(H2,67,85)(H2,68,86)(H,69,105)(H,70,106)(H,71,87)(H,72,99)(H,73,102)(H,74,95)(H,75,96)(H,76,107)(H,77,101)(H,78,94)(H,79,97)(H,80,98)(H,81,100)(H,82,103)(H,83,104)(H,88,89)(H,90,91)(H,92,93)(H,108,109)/t29-,30+,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,48-,49-,50-/m0/s1", "smiles": "CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(N)=O)CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC2=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N1)C(=O)O" }, { "compound_id": 2319621, "pref_name": "AMENAMEVIR", "inchikey": "MNHNIVNAFBSLLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26N4O5S/c1-16-4-3-5-17(2)22(16)28(24(30)19-10-12-34(31,32)13-11-19)14-21(29)26-20-8-6-18(7-9-20)23-25-15-33-27-23/h3-9,15,19H,10-14H2,1-2H3,(H,26,29)", "smiles": "Cc1cccc(C)c1N(CC(=O)Nc1ccc(-c2ncon2)cc1)C(=O)C1CCS(=O)(=O)CC1" }, { "compound_id": 2319998, "pref_name": "GAMMA-AMINOBUTYRIC ACID", "inchikey": "BTCSSZJGUNDROE-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)", "smiles": "NCCCC(=O)O" }, { "compound_id": 2318989, "pref_name": "BUSERELIN ACETATE", "inchikey": "PYMDEDHDQYLBRT-DRIHCAFSSA-N", "inchi": "InChI=1S/C60H86N16O13.C2H4O2/c1-7-64-57(87)48-15-11-23-76(48)58(88)41(14-10-22-65-59(61)62)69-51(81)42(24-33(2)3)70-56(86)47(31-89-60(4,5)6)75-52(82)43(25-34-16-18-37(78)19-17-34)71-55(85)46(30-77)74-53(83)44(26-35-28-66-39-13-9-8-12-38(35)39)72-54(84)45(27-36-29-63-32-67-36)73-50(80)40-20-21-49(79)68-40;1-2(3)4/h8-9,12-13,16-19,28-29,32-33,40-48,66,77-78H,7,10-11,14-15,20-27,30-31H2,1-6H3,(H,63,67)(H,64,87)(H,68,79)(H,69,81)(H,70,86)(H,71,85)(H,72,84)(H,73,80)(H,74,83)(H,75,82)(H4,61,62,65);1H3,(H,3,4)/t40-,41-,42-,43-,44-,45-,46-,47+,48-;/m0./s1", "smiles": "CC(=O)O.CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1" }, { "compound_id": 2320474, "pref_name": "INAMRINONE", "inchikey": "RNLQIBCLLYYYFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9N3O/c11-9-5-8(6-13-10(9)14)7-1-3-12-4-2-7/h1-6H,11H2,(H,13,14)", "smiles": "Nc1cc(-c2ccncc2)c[nH]c1=O" }, { "compound_id": 2123242, "pref_name": "BUCLIZINE HYDROCHLORIDE", "inchikey": "SDBHDSZKNVDKNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H33ClN2.2ClH/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24;;/h4-16,27H,17-21H2,1-3H3;2*1H", "smiles": "CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1.Cl.Cl" }, { "compound_id": 2318924, "pref_name": "ESMIRTAZAPINE MALEATE", "inchikey": "RPUBHMMISKEXSR-MLCLTIQSSA-N", "inchi": "InChI=1S/C17H19N3.C4H4O4/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20;5-3(6)1-2-4(7)8/h2-8,16H,9-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-;/m1./s1", "smiles": "CN1CCN2c3ncccc3Cc3ccccc3[C@H]2C1.O=C(O)/C=C\\C(=O)O" }, { "compound_id": 2318699, "pref_name": "CRV-431", "inchikey": "KBARHGHBFILILC-NGIJKBHDSA-N", "inchi": "InChI=1S/C67H122N12O13/c1-26-48-63(88)73(19)46(17)62(87)74(20)50(34-38(4)5)59(84)72-53(41(10)11)66(91)75(21)49(33-37(2)3)58(83)69-44(15)57(82)70-45(16)61(86)76(22)51(35-39(6)7)64(89)77(23)52(36-40(8)9)65(90)78(24)54(42(12)13)67(92)79(25)55(60(85)71-48)56(81)43(14)31-29-27-28-30-32-68-47(18)80/h37-46,48-56,81H,26-36H2,1-25H3,(H,68,80)(H,69,83)(H,70,82)(H,71,85)(H,72,84)/t43-,44+,45-,46-,48+,49+,50+,51+,52+,53+,54+,55+,56-/m1/s1", "smiles": "CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCCCCNC(C)=O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O" }, { "compound_id": 2128715, "pref_name": "XYLOMETAZOLINE", "inchikey": "HUCJFAOMUPXHDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)", "smiles": "Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1" }, { "compound_id": 2323965, "pref_name": "FOSFOMYCIN", "inchikey": "YMDXZJFXQJVXBF-STHAYSLISA-N", "inchi": "InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1", "smiles": "C[C@@H]1O[C@@H]1P(=O)(O)O" }, { "compound_id": 2124667, "pref_name": "MEXILETINE HYDROCHLORIDE", "inchikey": "NFEIBWMZVIVJLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO.ClH/c1-8-5-4-6-9(2)11(8)13-7-10(3)12;/h4-6,10H,7,12H2,1-3H3;1H", "smiles": "Cc1cccc(C)c1OCC(C)N.Cl" }, { "compound_id": 2123307, "pref_name": "CANAGLIFLOZIN", "inchikey": "VHOFTEAWFCUTOS-TUGBYPPCSA-N", "inchi": "InChI=1S/2C24H25FO5S.H2O/c2*1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14;/h2*2-10,19,21-24,26-29H,11-12H2,1H3;1H2/t2*19-,21-,22+,23-,24+;/m11./s1", "smiles": "Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1.Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1.O" }, { "compound_id": 2131770, "pref_name": "SPK-843", "inchikey": "HJBVLNMWGIWYNV-VVAQEFDUSA-N", "inchi": "InChI=1S/C67H103N5O19.2C4H7NO4/c1-42-21-19-17-15-13-11-9-10-12-14-16-18-20-22-54(89-66-63(85)61(62(84)44(3)88-66)70-58(82)41-72(7)8)38-57-60(65(86)69-29-30-71(5)6)56(81)40-67(87,91-57)39-53(79)35-51(77)33-49(75)31-48(74)32-50(76)34-52(78)37-59(83)90-64(42)43(2)23-28-47(73)36-55(80)45-24-26-46(68-4)27-25-45;2*5-2(4(8)9)1-3(6)7/h9-22,24-27,42-44,47-49,51-54,56-57,60-64,66,68,73-75,77-79,81,84-85,87H,23,28-41H2,1-8H3,(H,69,86)(H,70,82);2*2H,1,5H2,(H,6,7)(H,8,9)/b10-9+,13-11+,14-12+,17-15+,18-16+,21-19+,22-20+;;/t42?,43-,44+,47?,48+,49-,51-,52+,53-,54-,56-,57-,60+,61-,62+,63-,64?,66-,67+;2*2-/m000/s1", "smiles": "CNc1ccc(C(=O)CC(O)CC[C@H](C)C2OC(=O)C[C@H](O)CC(=O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)NCCN(C)C)[C@H](C[C@@H](O[C@@H]4O[C@H](C)[C@@H](O)[C@H](NC(=O)CN(C)C)[C@@H]4O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C2C)O3)cc1.N[C@@H](CC(=O)O)C(=O)O.N[C@@H](CC(=O)O)C(=O)O" }, { "compound_id": 2321963, "pref_name": "DRINABANT", "inchikey": "IQQBRKLVEALROM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20Cl2F2N2O2S/c1-32(30,31)29(21-11-19(26)10-20(27)12-21)22-13-28(14-22)23(15-2-6-17(24)7-3-15)16-4-8-18(25)9-5-16/h2-12,22-23H,13-14H2,1H3", "smiles": "CS(=O)(=O)N(c1cc(F)cc(F)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1" }, { "compound_id": 2124556, "pref_name": "MAPROTILINE HYDROCHLORIDE", "inchikey": "NZDMFGKECODQRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N.ClH/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20;/h2-5,7-10,15,21H,6,11-14H2,1H3;1H", "smiles": "CNCCCC12CCC(c3ccccc31)c1ccccc12.Cl" }, { "compound_id": 2127776, "pref_name": "PF-04620110", "inchikey": "GEVVQZHMFVFGLN-HDJSIYSDSA-N", "inchi": "InChI=1S/C21H24N4O4/c22-19-18-20(24-12-23-19)29-10-9-25(21(18)28)16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-17(26)27/h5-8,12-14H,1-4,9-11H2,(H,26,27)(H2,22,23,24)/t13-,14-", "smiles": "Nc1ncnc2c1C(=O)N(c1ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc1)CCO2" }, { "compound_id": 2123611, "pref_name": "DEGARELIX ACETATE", "inchikey": "AUTFSFUMNFDPLH-KYMMNHPFSA-N", "inchi": "InChI=1S/C82H103ClN18O16.C2H4O2/c1-45(2)35-60(72(107)92-59(16-9-10-33-87-46(3)4)80(115)101-34-12-17-68(101)79(114)88-47(5)70(84)105)93-74(109)63(38-51-23-30-58(31-24-51)91-81(85)116)95-76(111)64(39-50-21-28-57(29-22-50)90-71(106)66-42-69(104)100-82(117)99-66)97-78(113)67(44-102)98-77(112)65(41-53-13-11-32-86-43-53)96-75(110)62(37-49-19-26-56(83)27-20-49)94-73(108)61(89-48(6)103)40-52-18-25-54-14-7-8-15-55(54)36-52;1-2(3)4/h7-8,11,13-15,18-32,36,43,45-47,59-68,87,102H,9-10,12,16-17,33-35,37-42,44H2,1-6H3,(H2,84,105)(H,88,114)(H,89,103)(H,90,106)(H,92,107)(H,93,109)(H,94,108)(H,95,111)(H,96,110)(H,97,113)(H,98,112)(H3,85,91,116)(H2,99,100,104,117);1H3,(H,3,4)/t47-,59+,60+,61-,62-,63-,64+,65-,66+,67+,68+;/m1./s1", "smiles": "CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O.CC(=O)O" }, { "compound_id": 2322338, "pref_name": "COLENEURAMIDE", "inchikey": "CHMRTBYTCBDIRG-JQZMMWJVSA-N", "inchi": "InChI=1S/C39H68N2O8/c1-22(2)9-8-10-23(3)28-13-14-29-27-12-11-25-19-26(15-17-37(25,5)30(27)16-18-38(28,29)6)41-36(47)39(48-7)20-31(44)33(40-24(4)43)35(49-39)34(46)32(45)21-42/h22-23,25-35,42,44-46H,8-21H2,1-7H3,(H,40,43)(H,41,47)/t23-,25+,26-,27+,28-,29+,30+,31+,32-,33-,34-,35-,37+,38-,39-/m1/s1", "smiles": "CO[C@]1(C(=O)N[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@@]3(C)[C@H]4CC[C@@H]3[C@H](C)CCCC(C)C)C2)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1" }, { "compound_id": 2126133, "pref_name": "CAPMATINIB", "inchikey": "LIOLIMKSCNQPLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17FN6O/c1-25-22(31)18-6-5-16(11-19(18)24)21-13-28-23-27-12-17(30(23)29-21)10-14-4-7-20-15(9-14)3-2-8-26-20/h2-9,11-13H,10H2,1H3,(H,25,31)", "smiles": "CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F" }, { "compound_id": 2125175, "pref_name": "RIZATRIPTAN BENZOATE", "inchikey": "JPRXYLQNJJVCMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19N5.C7H6O2/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20;8-7(9)6-4-2-1-3-5-6/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3;1-5H,(H,8,9)", "smiles": "CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12.O=C(O)c1ccccc1" }, { "compound_id": 2321825, "pref_name": "PIPAMAZINE", "inchikey": "OSJJYEUEJRVVOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24ClN3OS/c22-16-6-7-20-18(14-16)25(17-4-1-2-5-19(17)27-20)11-3-10-24-12-8-15(9-13-24)21(23)26/h1-2,4-7,14-15H,3,8-13H2,(H2,23,26)", "smiles": "NC(=O)C1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1" }, { "compound_id": 2127141, "pref_name": "LAPAQUISTAT ACETATE", "inchikey": "CMLUGNQVANVZHY-POURPWNDSA-N", "inchi": "InChI=1S/C33H41ClN2O9/c1-20(37)44-19-33(2,3)18-36-25-10-9-22(34)16-24(25)30(23-7-6-8-26(42-4)31(23)43-5)45-27(32(36)41)17-28(38)35-13-11-21(12-14-35)15-29(39)40/h6-10,16,21,27,30H,11-15,17-19H2,1-5H3,(H,39,40)/t27-,30-/m1/s1", "smiles": "COc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CC(=O)O)CC3)C(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1OC" }, { "compound_id": 2128657, "pref_name": "VESATOLIMOD", "inchikey": "VFOKSTCIRGDTBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30N6O2/c1-2-3-11-30-22-25-20(23)19-21(26-22)28(15-18(29)24-19)14-17-8-6-7-16(12-17)13-27-9-4-5-10-27/h6-8,12H,2-5,9-11,13-15H2,1H3,(H,24,29)(H2,23,25,26)", "smiles": "CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2" }, { "compound_id": 2127201, "pref_name": "LICOGLIFLOZIN", "inchikey": "XFJAMQQAAMJFGB-ZQGJOIPISA-N", "inchi": "InChI=1S/C23H28O7/c1-2-14-4-5-15(23-22(27)21(26)20(25)19(12-24)30-23)11-16(14)9-13-3-6-17-18(10-13)29-8-7-28-17/h3-6,10-11,19-27H,2,7-9,12H2,1H3/t19-,20-,21+,22-,23+/m1/s1", "smiles": "CCc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)OCCO2" }, { "compound_id": 2324420, "pref_name": "SOTALOL HYDROCHLORIDE", "inchikey": "VIDRYROWYFWGSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N2O3S.ClH/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17;/h4-7,9,12-15H,8H2,1-3H3;1H", "smiles": "CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1.Cl" }, { "compound_id": 2324001, "pref_name": "PARPI", "inchikey": "LTZZZXXIKHHTMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H22F2N4O3/c28-19-8-6-18(7-9-19)26(35)32-11-13-33(14-12-32)27(36)22-15-17(5-10-23(22)29)16-24-20-3-1-2-4-21(20)25(34)31-30-24/h1-10,15H,11-14,16H2,(H,31,34)", "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1" }, { "compound_id": 2122974, "pref_name": "AMINOGLUTETHIMIDE", "inchikey": "ROBVIMPUHSLWNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)", "smiles": "CCC1(c2ccc(N)cc2)CCC(=O)NC1=O" }, { "compound_id": 2321567, "pref_name": "TOLONIUM", "inchikey": "RQNADZJRELIICT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N3S/c1-9-6-13-15(8-11(9)16)19-14-7-10(18(2)3)4-5-12(14)17-13/h4-8H,16H2,1-3H3/q+1", "smiles": "Cc1cc2nc3ccc(N(C)C)cc3[s+]c2cc1N" }, { "compound_id": 2138036, "pref_name": "CARBOXYLIC ACID METABOLITE OF CELECOXIB", "inchikey": "WTHNOVFEXONZMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12F3N3O4S/c18-17(19,20)15-9-14(10-1-3-11(4-2-10)16(24)25)23(22-15)12-5-7-13(8-6-12)28(21,26)27/h1-9H,(H,24,25)(H2,21,26,27)", "smiles": "NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C(=O)O)cc2)cc1" }, { "compound_id": 2319558, "pref_name": "RAC-3-N-BUTYLPHTHALIDE", "inchikey": "HJXMNVQARNZTEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3", "smiles": "CCCCC1OC(=O)c2ccccc21" }, { "compound_id": 2126618, "pref_name": "EPOPROSTENOL", "inchikey": "KAQKFAOMNZTLHT-OZUDYXHBSA-N", "inchi": "InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1", "smiles": "CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@@H]2O/C(=C\\CCCC(=O)O)C[C@@H]21" }, { "compound_id": 2124273, "pref_name": "INDOMETHACIN SODIUM", "inchikey": "UHYAQBLOGVNWNT-UHFFFAOYSA-M", "inchi": "InChI=1S/C19H16ClNO4.Na.3H2O/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12;;;;/h3-9H,10H2,1-2H3,(H,22,23);;3*1H2/q;+1;;;/p-1", "smiles": "COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1.O.O.O.[Na+]" }, { "compound_id": 2323897, "pref_name": "MEDETOMIDINE", "inchikey": "CUHVIMMYOGQXCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)", "smiles": "Cc1cccc(C(C)c2c[nH]cn2)c1C" }, { "compound_id": 2125866, "pref_name": "ATIPRIMOD", "inchikey": "SERHTTSLBVGRBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H44N2/c1-5-10-21(11-6-2)12-14-22(15-13-21)16-19-24(20-22)18-9-17-23(7-3)8-4/h5-20H2,1-4H3", "smiles": "CCCC1(CCC)CCC2(CCN(CCCN(CC)CC)C2)CC1" }, { "compound_id": 2319765, "pref_name": "UDONITRECTAG", "inchikey": "SEKGLVUAECPQQM-NHAYFPRASA-N", "inchi": "InChI=1S/C20H19NO5/c22-18-16-17(19(23)24)26-20(25-16)15(11-13-7-3-1-4-8-13)21(18)12-14-9-5-2-6-10-14/h1-10,15-17,20H,11-12H2,(H,23,24)/t15-,16+,17+,20-/m1/s1", "smiles": "O=C(O)[C@H]1O[C@H]2O[C@@H]1C(=O)N(Cc1ccccc1)[C@@H]2Cc1ccccc1" }, { "compound_id": 2320159, "pref_name": "REPINOTAN", "inchikey": "YGYBFMRFXNDIPO-QGZVFWFLSA-N", "inchi": "InChI=1S/C21H24N2O4S/c24-21-18-8-2-4-10-20(18)28(25,26)23(21)14-6-5-13-22-15-17-12-11-16-7-1-3-9-19(16)27-17/h1-4,7-10,17,22H,5-6,11-15H2/t17-/m1/s1", "smiles": "O=C1c2ccccc2S(=O)(=O)N1CCCCNC[C@H]1CCc2ccccc2O1" }, { "compound_id": 2128336, "pref_name": "TAK-960", "inchikey": "GWRSATNRNFYMDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H34F3N7O3/c1-35-10-8-16(9-11-35)32-24(38)18-12-22(40-3)20(13-19(18)28)33-26-31-14-21-23(34-26)37(17-6-4-5-7-17)15-27(29,30)25(39)36(21)2/h12-14,16-17H,4-11,15H2,1-3H3,(H,32,38)(H,31,33,34)", "smiles": "COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C" }, { "compound_id": 2319493, "pref_name": "SERIDOPIDINE", "inchikey": "PHRDGRSMZPOCAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20FNO2S/c1-3-16-6-4-11(5-7-16)12-8-13(15)10-14(9-12)19(2,17)18/h8-11H,3-7H2,1-2H3", "smiles": "CCN1CCC(c2cc(F)cc(S(C)(=O)=O)c2)CC1" }, { "compound_id": 2324570, "pref_name": "BELUMOSUDIL", "inchikey": "GKHIVNAUVKXIIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24N6O2/c1-16(2)28-24(33)15-34-20-7-5-6-17(13-20)25-30-23-9-4-3-8-21(23)26(31-25)29-19-10-11-22-18(12-19)14-27-32-22/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31)", "smiles": "CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1" }, { "compound_id": 2319455, "pref_name": "BENDAZAC", "inchikey": "BYFMCKSPFYVMOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O3/c19-15(20)11-21-16-13-8-4-5-9-14(13)18(17-16)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20)", "smiles": "O=C(O)COc1nn(Cc2ccccc2)c2ccccc12" }, { "compound_id": 2125444, "pref_name": "THIAMINE HYDROCHLORIDE", "inchikey": "DPJRMOMPQZCRJU-UHFFFAOYSA-M", "inchi": "InChI=1S/C12H17N4OS.2ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H/q+1;;/p-1", "smiles": "Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.Cl.[Cl-]" }, { "compound_id": 2124640, "pref_name": "METHYLDOPATE HYDROCHLORIDE", "inchikey": "QSRVZCCJDKYRRF-YDALLXLXSA-N", "inchi": "InChI=1S/C12H17NO4.ClH/c1-3-17-11(16)12(2,13)7-8-4-5-9(14)10(15)6-8;/h4-6,14-15H,3,7,13H2,1-2H3;1H/t12-;/m0./s1", "smiles": "CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1.Cl" }, { "compound_id": 2318940, "pref_name": "BEROTRALSTAT", "inchikey": "UXNXMBYCBRBRFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H26F4N6O/c31-24-10-9-22(28(37-17-18-7-8-18)21-5-1-3-19(11-21)15-35)13-25(24)38-29(41)26-14-27(30(32,33)34)39-40(26)23-6-2-4-20(12-23)16-36/h1-6,9-14,18,28,37H,7-8,16-17,36H2,(H,38,41)", "smiles": "N#Cc1cccc(C(NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1" }, { "compound_id": 2126868, "pref_name": "GLYCERYL TRIERUCATE", "inchikey": "XDSPGKDYYRNYJI-IUPFWZBJSA-N", "inchi": "InChI=1S/C69H128O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,66H,4-24,31-65H2,1-3H3/b28-25-,29-26-,30-27-", "smiles": "CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\\CCCCCCCC" }, { "compound_id": 2125208, "pref_name": "SAXAGLIPTIN", "inchikey": "QGJUIPDUBHWZPV-SGTAVMJGSA-N", "inchi": "InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1", "smiles": "N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2" }, { "compound_id": 2127454, "pref_name": "MUREPAVADIN", "inchikey": "RIDRXGOBXZLKHZ-NZUANIILSA-N", "inchi": "InChI=1S/C73H112N22O16/c1-5-38(2)58-70(108)88-52(24-30-79)65(103)83-47(17-10-25-74)62(100)85-49(21-27-76)63(101)86-51(23-29-78)66(104)89-53(33-41-35-80-45-15-8-6-13-43(41)45)67(105)87-50(22-28-77)64(102)84-48(20-26-75)61(99)82-39(3)60(98)91-55(37-96)72(110)95-32-12-19-57(95)73(111)94-31-11-18-56(94)69(107)93-59(40(4)97)71(109)90-54(68(106)92-58)34-42-36-81-46-16-9-7-14-44(42)46/h6-9,13-16,35-36,38-40,47-59,80-81,96-97H,5,10-12,17-34,37,74-79H2,1-4H3,(H,82,99)(H,83,103)(H,84,102)(H,85,100)(H,86,101)(H,87,105)(H,88,108)(H,89,104)(H,90,109)(H,91,98)(H,92,106)(H,93,107)/t38-,39-,40+,47-,48-,49+,50-,51-,52-,53-,54-,55-,56-,57+,58-,59-/m0/s1", "smiles": "CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCN)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCCN)NC(=O)[C@H](CCN)NC1=O" }, { "compound_id": 2321044, "pref_name": "AMOBARBITAL SODIUM", "inchikey": "BNHGKKNINBGEQL-UHFFFAOYSA-M", "inchi": "InChI=1S/C11H18N2O3.Na/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1", "smiles": "CCC1(CCC(C)C)C(=O)N=C([O-])NC1=O.[Na+]" }, { "compound_id": 2127595, "pref_name": "OLINCIGUAT", "inchikey": "YWQFJNWMWZMXRW-HXUWFJFHSA-N", "inchi": "InChI=1S/C21H16F5N7O3/c22-12-4-2-1-3-11(12)9-33-16(14-5-6-36-32-14)7-15(31-33)18-28-8-13(23)17(30-18)29-10-20(35,19(27)34)21(24,25)26/h1-8,35H,9-10H2,(H2,27,34)(H,28,29,30)/t20-/m1/s1", "smiles": "NC(=O)[C@](O)(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)C(F)(F)F" }, { "compound_id": 2137740, "pref_name": "HYDROXYBUPROPION", "inchikey": "AKOAEVOSDHIVFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18ClNO2/c1-9(15-13(2,3)8-16)12(17)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3", "smiles": "CC(NC(C)(C)CO)C(=O)c1cccc(Cl)c1" }, { "compound_id": 2320843, "pref_name": "PF-5190457", "inchikey": "ZIUDADZJCKGWKR-AREMUKBSSA-N", "inchi": "InChI=1S/C29H32N6OS/c1-19-11-25(31-18-30-19)22-3-5-24-21(12-22)4-6-26(24)35-16-29(17-35)7-9-33(10-8-29)27(36)13-23-15-34-14-20(2)37-28(34)32-23/h3,5,11-12,14-15,18,26H,4,6-10,13,16-17H2,1-2H3/t26-/m1/s1", "smiles": "Cc1cc(-c2ccc3c(c2)CC[C@H]3N2CC3(CCN(C(=O)Cc4cn5cc(C)sc5n4)CC3)C2)ncn1" }, { "compound_id": 2137735, "pref_name": "UK-103,320", "inchikey": "UZTKBZXHEOVDRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28N6O4S/c1-4-6-16-18-19(26(3)25-16)21(28)24-20(23-18)15-13-14(7-8-17(15)31-5-2)32(29,30)27-11-9-22-10-12-27/h7-8,13,22H,4-6,9-12H2,1-3H3,(H,23,24,28)", "smiles": "CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCNCC4)ccc3OCC)nc12" }, { "compound_id": 2321262, "pref_name": "PRUVANSERIN", "inchikey": "AQRLDDAFYYAIJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21FN4O/c23-18-6-4-16(5-7-18)8-9-26-10-12-27(13-11-26)22(28)20-3-1-2-19-17(14-24)15-25-21(19)20/h1-7,15,25H,8-13H2", "smiles": "N#Cc1c[nH]c2c(C(=O)N3CCN(CCc4ccc(F)cc4)CC3)cccc12" }, { "compound_id": 2319553, "pref_name": "FBA-A20FMDV2", "inchikey": "LXFYUKLDFCXXMA-ZIKCCIOVSA-N", "inchi": "InChI=1S/C100H167FN32O28/c1-45(2)38-62(89(152)115-51(13)80(143)120-60(30-32-69(103)135)85(148)122-58(22-17-18-34-102)86(149)129-75(48(7)8)96(159)117-52(14)81(144)119-59(24-20-36-113-100(110)111)87(150)132-78(54(16)134)79(107)142)128-97(160)76(49(9)10)130-88(151)61(31-33-70(104)136)123-92(155)64(40-47(5)6)126-94(157)67(43-74(140)141)118-73(139)44-114-84(147)57(23-19-35-112-99(108)109)121-91(154)63(39-46(3)4)125-93(156)66(42-72(106)138)127-95(158)68-25-21-37-133(68)98(161)77(50(11)12)131-82(145)53(15)116-90(153)65(41-71(105)137)124-83(146)55-26-28-56(101)29-27-55/h26-29,45-54,57-68,75-78,134H,17-25,30-44,102H2,1-16H3,(H2,103,135)(H2,104,136)(H2,105,137)(H2,106,138)(H2,107,142)(H,114,147)(H,115,152)(H,116,153)(H,117,159)(H,118,139)(H,119,144)(H,120,143)(H,121,154)(H,122,148)(H,123,155)(H,124,146)(H,125,156)(H,126,157)(H,127,158)(H,128,160)(H,129,149)(H,130,151)(H,131,145)(H,132,150)(H,140,141)(H4,108,109,112)(H4,110,111,113)/t51-,52-,53-,54+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,75-,76-,77-,78-/m0/s1", "smiles": "CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc(F)cc1)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)C(C)C" }, { "compound_id": 2124847, "pref_name": "OXACILLIN SODIUM", "inchikey": "ZVIYWUUZWWBNMB-VICXVTCVSA-M", "inchi": "InChI=1S/C19H19N3O5S.Na.H2O/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22;;/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1", "smiles": "Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12.O.[Na+]" }, { "compound_id": 2321380, "pref_name": "MIANSERIN HYDROCHLORIDE", "inchikey": "YNPFMWCWRVTGKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2.ClH/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19;/h2-9,18H,10-13H2,1H3;1H", "smiles": "CN1CCN2c3ccccc3Cc3ccccc3C2C1.Cl" }, { "compound_id": 2123810, "pref_name": "EMEDASTINE DIFUMARATE", "inchikey": "FWLKKPKZQYVAFR-LVEZLNDCSA-N", "inchi": "InChI=1S/C17H26N4O.2C4H4O4/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20;2*5-3(6)1-2-4(7)8/h4-5,7-8H,3,6,9-14H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+", "smiles": "CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O" }, { "compound_id": 2324274, "pref_name": "COBIMETINIB", "inchikey": "BSMCAPRUBJMWDF-KRWDZBQOSA-N", "inchi": "InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1", "smiles": "O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1" }, { "compound_id": 2324238, "pref_name": "CLAMOXYQUIN HYDROCHLORIDE", "inchikey": "MHQRIKBJCFNCIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24ClN3O.ClH/c1-3-21(4-2)10-6-8-19-12-13-11-15(18)14-7-5-9-20-16(14)17(13)22;/h5,7,9,11,19,22H,3-4,6,8,10,12H2,1-2H3;1H", "smiles": "CCN(CC)CCCNCc1cc(Cl)c2cccnc2c1O.Cl" }, { "compound_id": 2321613, "pref_name": "ISOPHENOXODIOL", "inchikey": "QCNUDDPWPNUALZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8-9,16-17H,7H2", "smiles": "Oc1ccc(C2=COc3cc(O)ccc3C2)cc1" }, { "compound_id": 2320657, "pref_name": "TEMANOGREL HYDROCHLORIDE", "inchikey": "APWHJJLFCMBWQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N4O4.ClH/c1-27-22(8-9-25-27)21-17-19(26-24(29)18-4-3-5-20(16-18)30-2)6-7-23(21)32-15-12-28-10-13-31-14-11-28;/h3-9,16-17H,10-15H2,1-2H3,(H,26,29);1H", "smiles": "COc1cccc(C(=O)Nc2ccc(OCCN3CCOCC3)c(-c3ccnn3C)c2)c1.Cl" }, { "compound_id": 2124971, "pref_name": "PHENYL AMINOSALICYLATE", "inchikey": "DNVVZWSVACQWJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO3/c14-9-6-7-11(12(15)8-9)13(16)17-10-4-2-1-3-5-10/h1-8,15H,14H2", "smiles": "Nc1ccc(C(=O)Oc2ccccc2)c(O)c1" }, { "compound_id": 2123630, "pref_name": "DESONIDE", "inchikey": "WBGKWQHBNHJJPZ-LECWWXJVSA-N", "inchi": "InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,20+,22-,23-,24+/m0/s1", "smiles": "CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1" }, { "compound_id": 2321350, "pref_name": "SUCCINOBUCOL", "inchikey": "RKSMVPNZHBRNNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H52O5S2/c1-31(2,3)23-17-21(18-24(29(23)39)32(4,5)6)41-35(13,14)42-22-19-25(33(7,8)9)30(26(20-22)34(10,11)12)40-28(38)16-15-27(36)37/h17-20,39H,15-16H2,1-14H3,(H,36,37)", "smiles": "CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CCC(=O)O)c(C(C)(C)C)c1" }, { "compound_id": 2319025, "pref_name": "AGANEPAG ISOPROPYL", "inchikey": "GKRBCKDGBDUAIQ-URXFXBBRSA-N", "inchi": "InChI=1S/C27H37NO4S/c1-4-5-6-10-24(29)20-11-13-22(14-12-20)28-21(15-18-26(28)30)8-7-9-23-16-17-25(33-23)27(31)32-19(2)3/h11-14,16-17,19,21,24,29H,4-10,15,18H2,1-3H3/t21-,24-/m0/s1", "smiles": "CCCCC[C@H](O)c1ccc(N2C(=O)CC[C@@H]2CCCc2ccc(C(=O)OC(C)C)s2)cc1" }, { "compound_id": 2125582, "pref_name": "VARENICLINE", "inchikey": "JQSHBVHOMNKWFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2", "smiles": "c1cnc2cc3c(cc2n1)C1CNCC3C1" }, { "compound_id": 2137739, "pref_name": "2-((4-(3-AMINO-2-(METHYLSULFONYL)-3-OXOPROPYL)PHENOXY)METHYL)-1-METHYL-1H-BENZO[D]IMIDAZOL-6-YL HYDROGEN SULFATE", "inchikey": "YASNNRCADKAICW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N3O8S2/c1-22-16-10-14(30-32(26,27)28)7-8-15(16)21-18(22)11-29-13-5-3-12(4-6-13)9-17(19(20)23)31(2,24)25/h3-8,10,17H,9,11H2,1-2H3,(H2,20,23)(H,26,27,28)", "smiles": "Cn1c(COc2ccc(CC(C(N)=O)S(C)(=O)=O)cc2)nc2ccc(OS(=O)(=O)O)cc21" }, { "compound_id": 2138303, "pref_name": "GLUCOSE CONJUGATE HYDRAZINE METABOLITE", "inchikey": "BQEJOYRHBWOWQV-DKGKCPNXSA-N", "inchi": "InChI=1S/C13H19N3O7/c17-6-9(19)11(21)12(22)10(20)8(18)5-15-16-13(23)7-1-3-14-4-2-7/h1-5,8-12,17-22H,6H2,(H,16,23)/b15-5-/t8-,9-,10+,11-,12-/m1/s1", "smiles": "O=C(N/N=C\\[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccncc1" }, { "compound_id": 2124139, "pref_name": "GUANADREL SULFATE", "inchikey": "RTEVGQJRTFFMLL-UHFFFAOYSA-N", "inchi": "InChI=1S/2C10H19N3O2.H2O4S/c2*11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10;1-5(2,3)4/h2*8H,1-7H2,(H4,11,12,13);(H2,1,2,3,4)", "smiles": "N=C(N)NCC1COC2(CCCCC2)O1.N=C(N)NCC1COC2(CCCCC2)O1.O=S(=O)(O)O" }, { "compound_id": 2127891, "pref_name": "PRACINOSTAT", "inchikey": "JHDKZFFAIZKUCU-ZRDIBKRKSA-N", "inchi": "InChI=1S/C20H30N4O2/c1-4-7-8-19-21-17-15-16(10-12-20(25)22-26)9-11-18(17)24(19)14-13-23(5-2)6-3/h9-12,15,26H,4-8,13-14H2,1-3H3,(H,22,25)/b12-10+", "smiles": "CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC" }, { "compound_id": 2125490, "pref_name": "TOPIRAMATE", "inchikey": "KJADKKWYZYXHBB-XBWDGYHZSA-N", "inchi": "InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1", "smiles": "CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1" }, { "compound_id": 2127957, "pref_name": "PYRIDOXAMINE", "inchikey": "NHZMQXZHNVQTQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3", "smiles": "Cc1ncc(CO)c(CN)c1O" }, { "compound_id": 2126273, "pref_name": "CLAVULANIC ACID", "inchikey": "HZZVJAQRINQKSD-PBFISZAISA-N", "inchi": "InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1", "smiles": "O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21" }, { "compound_id": 2321883, "pref_name": "POTASSIUM SODIUM TARTRATE", "inchikey": "LJCNRYVRMXRIQR-OLXYHTOASA-L", "inchi": "InChI=1S/C4H6O6.K.Na/c5-1(3(7)8)2(6)4(9)10;;/h1-2,5-6H,(H,7,8)(H,9,10);;/q;2*+1/p-2/t1-,2-;;/m1../s1", "smiles": "O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-].[K+].[Na+]" }, { "compound_id": 2127990, "pref_name": "RALIMETINIB", "inchikey": "XPPBBJCBDOEXDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29FN6/c1-23(2,3)13-31-20-17(28-22(31)26)12-11-16(27-20)19-18(14-7-9-15(25)10-8-14)29-21(30-19)24(4,5)6/h7-12H,13H2,1-6H3,(H2,26,28)(H,29,30)", "smiles": "CC(C)(C)Cn1c(N)nc2ccc(-c3[nH]c(C(C)(C)C)nc3-c3ccc(F)cc3)nc21" }, { "compound_id": 2137937, "pref_name": "N-ACETYL ISONIAZID", "inchikey": "CVBGNAKQQUWBQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9N3O2/c1-6(12)10-11-8(13)7-2-4-9-5-3-7/h2-5H,1H3,(H,10,12)(H,11,13)", "smiles": "CC(=O)NNC(=O)c1ccncc1" }, { "compound_id": 2321171, "pref_name": "FARGLITAZAR", "inchikey": "ZZCHHVUQYRMYLW-HKBQPEDESA-N", "inchi": "InChI=1S/C34H30N2O5/c1-23-29(36-33(41-23)26-12-6-3-7-13-26)20-21-40-27-18-16-24(17-19-27)22-31(34(38)39)35-30-15-9-8-14-28(30)32(37)25-10-4-2-5-11-25/h2-19,31,35H,20-22H2,1H3,(H,38,39)/t31-/m0/s1", "smiles": "Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1" }, { "compound_id": 2324542, "pref_name": "SETMELANOTIDE ACETATE", "inchikey": "GOOYENKUPOAYOV-KMKYJKQVSA-N", "inchi": "InChI=1S/C49H68N18O9S2.2C2H4O2/c1-26-41(70)63-37(20-30-22-55-25-59-30)46(75)64-35(18-28-10-4-3-5-11-28)44(73)62-34(15-9-17-57-49(53)54)43(72)65-36(19-29-21-58-32-13-7-6-12-31(29)32)45(74)66-38(40(50)69)23-77-78-24-39(47(76)60-26)67-42(71)33(61-27(2)68)14-8-16-56-48(51)52;2*1-2(3)4/h3-7,10-13,21-22,25-26,33-39,58H,8-9,14-20,23-24H2,1-2H3,(H2,50,69)(H,55,59)(H,60,76)(H,61,68)(H,62,73)(H,63,70)(H,64,75)(H,65,72)(H,66,74)(H,67,71)(H4,51,52,56)(H4,53,54,57);2*1H3,(H,3,4)/t26-,33+,34+,35-,36+,37+,38+,39+;;/m1../s1", "smiles": "CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](C)NC1=O.CC(=O)O.CC(=O)O" }, { "compound_id": 2126652, "pref_name": "ETHASELEN", "inchikey": "SFFSGPCYJCMDJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N2O2Se2/c19-15-11-5-1-3-7-13(11)21-17(15)9-10-18-16(20)12-6-2-4-8-14(12)22-18/h1-8H,9-10H2", "smiles": "O=c1c2ccccc2[se]n1CCn1[se]c2ccccc2c1=O" }, { "compound_id": 2126585, "pref_name": "ENCLOMIPHENE", "inchikey": "GKIRPKYJQBWNGO-OCEACIFDSA-N", "inchi": "InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+", "smiles": "CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1" }, { "compound_id": 2126614, "pref_name": "EPINASTINE", "inchikey": "WHWZLSFABNNENI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18)", "smiles": "NC1=NCC2c3ccccc3Cc3ccccc3N12" }, { "compound_id": 2321734, "pref_name": "AMOPROXAN", "inchikey": "YOKPRDAUBGOISU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H35NO7/c1-16(2)6-9-29-15-18(14-23-7-10-28-11-8-23)30-22(24)17-12-19(25-3)21(27-5)20(13-17)26-4/h12-13,16,18H,6-11,14-15H2,1-5H3", "smiles": "COc1cc(C(=O)OC(COCCC(C)C)CN2CCOCC2)cc(OC)c1OC" }, { "compound_id": 2127583, "pref_name": "OCTREOTIDE", "inchikey": "DEQANNDTNATYII-OULOTJBUSA-N", "inchi": "InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)/t28-,29-,34-,36+,37+,38-,39-,40+,41+,42+/m1/s1", "smiles": "C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O" }, { "compound_id": 2320559, "pref_name": "RISLENEMDAZ", "inchikey": "RECBFDWSXWAXHY-IAGOWNOFSA-N", "inchi": "InChI=1S/C19H23FN4O2/c1-14-3-5-15(6-4-14)13-26-19(25)24-10-7-16(17(20)12-24)11-23-18-21-8-2-9-22-18/h2-6,8-9,16-17H,7,10-13H2,1H3,(H,21,22,23)/t16-,17-/m1/s1", "smiles": "Cc1ccc(COC(=O)N2CC[C@H](CNc3ncccn3)[C@H](F)C2)cc1" }, { "compound_id": 2322445, "pref_name": "COTADUTIDE", "inchikey": "YEKUUBPJRPXMBM-PTCFZACGSA-N", "inchi": "InChI=1S/C167H252N42O55/c1-13-14-15-16-17-18-19-20-21-22-23-24-31-47-125(219)186-109(165(263)264)53-58-124(218)175-62-35-34-44-102(189-153(251)116(72-131(228)229)201-161(259)122(83-213)206-164(262)137(92(12)215)209-157(255)114(68-94-40-29-26-30-41-94)202-163(261)136(91(11)214)207-127(221)78-181-142(240)105(52-57-123(169)217)190-158(256)119(80-210)203-141(239)100(168)71-97-76-174-84-182-97)146(244)204-120(81-211)159(257)193-108(56-61-130(226)227)148(246)197-112(69-95-48-50-98(216)51-49-95)151(249)195-111(66-86(4)5)150(248)200-118(74-133(232)233)155(253)205-121(82-212)160(258)192-107(55-60-129(224)225)147(245)188-103(45-36-63-176-166(170)171)143(241)184-89(9)139(237)187-104(46-37-64-177-167(172)173)145(243)199-117(73-132(230)231)154(252)198-113(67-93-38-27-25-28-39-93)156(254)208-135(87(6)7)162(260)185-90(10)140(238)194-115(70-96-75-178-101-43-33-32-42-99(96)101)152(250)196-110(65-85(2)3)149(247)191-106(54-59-128(222)223)144(242)183-88(8)138(236)180-77-126(220)179-79-134(234)235/h25-30,32-33,38-43,48-51,75-76,84-92,100,102-122,135-137,178,210-216H,13-24,31,34-37,44-47,52-74,77-83,168H2,1-12H3,(H2,169,217)(H,174,182)(H,175,218)(H,179,220)(H,180,236)(H,181,240)(H,183,242)(H,184,241)(H,185,260)(H,186,219)(H,187,237)(H,188,245)(H,189,251)(H,190,256)(H,191,247)(H,192,258)(H,193,257)(H,194,238)(H,195,249)(H,196,250)(H,197,246)(H,198,252)(H,199,243)(H,200,248)(H,201,259)(H,202,261)(H,203,239)(H,204,244)(H,205,253)(H,206,262)(H,207,221)(H,208,254)(H,209,255)(H,222,223)(H,224,225)(H,226,227)(H,228,229)(H,230,231)(H,232,233)(H,234,235)(H,263,264)(H4,170,171,176)(H4,172,173,177)/t88-,89-,90-,91+,92+,100-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,135-,136-,137-/m0/s1", "smiles": "CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)O)C(C)C)C(=O)O" }, { "compound_id": 2128423, "pref_name": "TEPOTINIB", "inchikey": "AHYMHWXQRWRBKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H28N6O2/c1-34-12-10-21(11-13-34)20-37-26-17-31-29(32-18-26)25-7-3-5-23(15-25)19-35-28(36)9-8-27(33-35)24-6-2-4-22(14-24)16-30/h2-9,14-15,17-18,21H,10-13,19-20H2,1H3", "smiles": "CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1" }, { "compound_id": 2123151, "pref_name": "BELINOSTAT", "inchikey": "NCNRHFGMJRPRSK-MDZDMXLPSA-N", "inchi": "InChI=1S/C15H14N2O4S/c18-15(16-19)10-9-12-5-4-8-14(11-12)22(20,21)17-13-6-2-1-3-7-13/h1-11,17,19H,(H,16,18)/b10-9+", "smiles": "O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO" }, { "compound_id": 2126683, "pref_name": "FASUDIL", "inchikey": "NGOGFTYYXHNFQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2", "smiles": "O=S(=O)(c1cccc2cnccc12)N1CCCNCC1" }, { "compound_id": 2124505, "pref_name": "LODOXAMIDE TROMETHAMINE", "inchikey": "KUGJPYZIWCRREB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H6ClN3O6.C4H11NO3/c12-7-5(14-8(16)10(18)19)1-4(3-13)2-6(7)15-9(17)11(20)21;5-4(1-6,2-7)3-8/h1-2H,(H,14,16)(H,15,17)(H,18,19)(H,20,21);6-8H,1-3,5H2", "smiles": "N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1.NC(CO)(CO)CO" }, { "compound_id": 2319549, "pref_name": "TRC-150094", "inchikey": "OFUOCIUIWKDKPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N2O3/c1-11-9-14(15-5-4-6-16(15)19(11)24)10-17-12(2)20-21(13(17)3)8-7-18(22)23/h9,24H,4-8,10H2,1-3H3,(H,22,23)", "smiles": "Cc1cc(Cc2c(C)nn(CCC(=O)O)c2C)c2c(c1O)CCC2" }, { "compound_id": 2127834, "pref_name": "PIMAVANSERIN", "inchikey": "RKEWSXXUOLRFBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30)", "smiles": "CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1" }, { "compound_id": 2126873, "pref_name": "GLYCOVIR", "inchikey": "MKGDNVHZSCXBKR-KYVQNOJUSA-N", "inchi": "InChI=1S/C26H45NO8/c1-6-11-16-27-17-20(33-22(29)13-8-3)26(35-24(31)15-10-5)25(34-23(30)14-9-4)19(27)18-32-21(28)12-7-2/h19-20,25-26H,6-18H2,1-5H3/t19-,20+,25-,26-/m1/s1", "smiles": "CCCCN1C[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]1COC(=O)CCC" }, { "compound_id": 2321031, "pref_name": "LY-518674", "inchikey": "PNHFDVSKDSLUFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27N3O4/c1-16-7-9-18(10-8-16)15-26-22(29)24-20(25-26)6-4-5-17-11-13-19(14-12-17)30-23(2,3)21(27)28/h7-14H,4-6,15H2,1-3H3,(H,27,28)(H,24,25,29)", "smiles": "Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)nc2O)cc1" }, { "compound_id": 2124047, "pref_name": "FOMEPIZOLE", "inchikey": "RIKMMFOAQPJVMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6)", "smiles": "Cc1cn[nH]c1" }, { "compound_id": 2319711, "pref_name": "DUBERMATINIB", "inchikey": "YUAALFPUEOYPNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30ClN7O2S/c1-30(2)35(33,34)22-7-5-4-6-21(22)28-23-20(25)16-26-24(29-23)27-19-10-8-18(9-11-19)17-32-14-12-31(3)13-15-32/h4-11,16H,12-15,17H2,1-3H3,(H2,26,27,28,29)", "smiles": "CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1" }, { "compound_id": 2324068, "pref_name": "MOEXIPRIL HYDROCHLORIDE", "inchikey": "JXRAXHBVZQZSIC-JKVLGAQCSA-N", "inchi": "InChI=1S/C27H34N2O7.ClH/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32;/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32);1H/t17-,21-,22-;/m0./s1", "smiles": "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O.Cl" }, { "compound_id": 2125516, "pref_name": "TRIAMCINOLONE HEXACETONIDE", "inchikey": "TZIZWYVVGLXXFV-FLRHRWPCSA-N", "inchi": "InChI=1S/C30H41FO7/c1-25(2,3)15-24(35)36-16-22(34)30-23(37-26(4,5)38-30)13-20-19-9-8-17-12-18(32)10-11-27(17,6)29(19,31)21(33)14-28(20,30)7/h10-12,19-21,23,33H,8-9,13-16H2,1-7H3/t19-,20-,21-,23+,27-,28-,29-,30+/m0/s1", "smiles": "CC(C)(C)CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C" }, { "compound_id": 2137747, "pref_name": "THIOINOSINE MONOPHOSPHATE", "inchikey": "ZKRFOXLVOKTUTA-KQYNXXCUSA-N", "inchi": "InChI=1S/C10H13N4O7PS/c15-6-4(1-20-22(17,18)19)21-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)23/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19)/t4-,6-,7-,10-/m1/s1", "smiles": "O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(S)ncnc32)[C@H](O)[C@@H]1O" }, { "compound_id": 2127610, "pref_name": "OMARIGLIPTIN", "inchikey": "MKMPWKUAHLTIBJ-ISTRZQFTSA-N", "inchi": "InChI=1S/C17H20F2N4O3S/c1-27(24,25)23-7-10-6-22(8-16(10)21-23)12-5-15(20)17(26-9-12)13-4-11(18)2-3-14(13)19/h2-4,7,12,15,17H,5-6,8-9,20H2,1H3/t12-,15+,17-/m1/s1", "smiles": "CS(=O)(=O)n1cc2c(n1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2" }, { "compound_id": 2319314, "pref_name": "HYDROMETHYLTHIONINE", "inchikey": "QTWZICCBKBYHDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10,17H,1-4H3", "smiles": "CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2" }, { "compound_id": 2126580, "pref_name": "EMRICASAN", "inchikey": "SCVHJVCATBPIHN-SJCJKPOMSA-N", "inchi": "InChI=1S/C26H27F4N3O7/c1-12(31-24(38)25(39)32-16-8-6-5-7-13(16)26(2,3)4)23(37)33-17(10-19(35)36)18(34)11-40-22-20(29)14(27)9-15(28)21(22)30/h5-9,12,17H,10-11H2,1-4H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)/t12-,17-/m0/s1", "smiles": "C[C@H](NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F" }, { "compound_id": 2126028, "pref_name": "BMS-823778", "inchikey": "PTIFVLOBVCIMKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClN3O/c1-17(2,23)14-4-3-11-22-15(14)20-21-16(22)18(9-10-18)12-5-7-13(19)8-6-12/h3-8,11,23H,9-10H2,1-2H3", "smiles": "CC(C)(O)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12" }, { "compound_id": 2321321, "pref_name": "AR-12", "inchikey": "YULUCECVQOCQFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H19F3N4O/c27-26(28,29)24-14-23(33(32-24)20-10-8-19(9-11-20)31-25(34)15-30)18-7-12-22-17(13-18)6-5-16-3-1-2-4-21(16)22/h1-14H,15,30H2,(H,31,34)", "smiles": "NCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1" }, { "compound_id": 2322328, "pref_name": "DM-1157", "inchikey": "QRCZXFIANKOFOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H31ClN6/c29-21-8-9-23-24(10-16-33-27(23)20-21)30-15-5-17-35-18-11-22(12-19-35)34-28(25-6-1-3-13-31-25)26-7-2-4-14-32-26/h1-4,6-10,13-14,16,20,22,28,34H,5,11-12,15,17-19H2,(H,30,33)", "smiles": "Clc1ccc2c(NCCCN3CCC(NC(c4ccccn4)c4ccccn4)CC3)ccnc2c1" }, { "compound_id": 2127643, "pref_name": "ORVEPITANT MALEATE", "inchikey": "IPACOHTZCSBGBV-WUXDIRCFSA-N", "inchi": "InChI=1S/C31H35F7N4O2.C4H4O4/c1-18-12-23(32)4-6-26(18)27-16-24(40-10-11-41-25(17-40)5-7-28(41)43)8-9-42(27)29(44)39(3)19(2)20-13-21(30(33,34)35)15-22(14-20)31(36,37)38;5-3(6)1-2-4(7)8/h4,6,12-15,19,24-25,27H,5,7-11,16-17H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t19-,24+,25+,27-;/m1./s1", "smiles": "Cc1cc(F)ccc1[C@H]1C[C@@H](N2CCN3C(=O)CC[C@H]3C2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(O)/C=C\\C(=O)O" }, { "compound_id": 2319567, "pref_name": "APAZONE", "inchikey": "MPHPHYZQRGLTBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N4O2/c1-5-6-11-14(21)19-13-9-10(2)7-8-12(13)17-16(18(3)4)20(19)15(11)22/h7-9,11H,5-6H2,1-4H3", "smiles": "CCCC1C(=O)N2C(N(C)C)=Nc3ccc(C)cc3N2C1=O" }, { "compound_id": 2324223, "pref_name": "SCOPOLAMINE", "inchikey": "STECJAGHUSJQJN-ODICJLLRSA-N", "inchi": "InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15+,16+/m1/s1", "smiles": "CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@@H]1O[C@H]12" }, { "compound_id": 2125439, "pref_name": "THALIDOMIDE", "inchikey": "UEJJHQNACJXSKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)", "smiles": "O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1" }, { "compound_id": 2125419, "pref_name": "TERBINAFINE", "inchikey": "DOMXUEMWDBAQBQ-WEVVVXLNSA-N", "inchi": "InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+", "smiles": "CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12" }, { "compound_id": 2125659, "pref_name": "ABEXINOSTAT", "inchikey": "MAUCONCHVWBMHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23N3O5/c1-24(2)13-17-16-5-3-4-6-18(16)29-19(17)21(26)22-11-12-28-15-9-7-14(8-10-15)20(25)23-27/h3-10,27H,11-13H2,1-2H3,(H,22,26)(H,23,25)", "smiles": "CN(C)Cc1c(C(=O)NCCOc2ccc(C(=O)NO)cc2)oc2ccccc12" }, { "compound_id": 2124506, "pref_name": "LOFEXIDINE HYDROCHLORIDE", "inchikey": "DWWHMKBNNNZGHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12Cl2N2O.ClH/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13;/h2-4,7H,5-6H2,1H3,(H,14,15);1H", "smiles": "CC(Oc1c(Cl)cccc1Cl)C1=NCCN1.Cl" }, { "compound_id": 2321064, "pref_name": "INULINE", "inchikey": "NNDHDYDFEDRMGH-ZPGZUGTNSA-N", "inchi": "InChI=1S/C32H46N2O8/c1-6-34-15-29(16-42-27(35)17-9-7-8-10-20(17)33)12-11-22(39-3)31-19-13-18-21(38-2)14-30(36,23(19)24(18)40-4)32(37,28(31)34)26(41-5)25(29)31/h7-10,18-19,21-26,28,36-37H,6,11-16,33H2,1-5H3/t18-,19?,21+,22+,23?,24+,25?,26+,28?,29+,30-,31+,32+/m1/s1", "smiles": "CCN1C[C@]2(COC(=O)c3ccccc3N)CC[C@H](OC)[C@]34C5C[C@@H]6[C@@H](OC)C[C@@](O)(C5[C@H]6OC)[C@@](O)(C13)[C@@H](OC)C24" }, { "compound_id": 2128704, "pref_name": "WATER", "inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N", "inchi": "InChI=1S/H2O/h1H2", "smiles": "O" }, { "compound_id": 2123806, "pref_name": "ELTROMBOPAG OLAMINE", "inchikey": "PLILLUUXAVKBPY-SBIAVEDLSA-N", "inchi": "InChI=1S/C25H22N4O4.2C2H7NO/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33;2*3-1-2-4/h4-13,26,30H,1-3H3,(H,32,33);2*4H,1-3H2/b27-22-;;", "smiles": "CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\\Nc1cccc(-c2cccc(C(=O)O)c2)c1O.NCCO.NCCO" }, { "compound_id": 2124165, "pref_name": "HISTAMINE PHOSPHATE", "inchikey": "ZHIBQGJKHVBLJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9N3.2H3O4P/c6-2-1-5-3-7-4-8-5;2*1-5(2,3)4/h3-4H,1-2,6H2,(H,7,8);2*(H3,1,2,3,4)", "smiles": "NCCc1c[nH]cn1.O=P(O)(O)O.O=P(O)(O)O" }, { "compound_id": 2123499, "pref_name": "CLOMIPRAMINE HYDROCHLORIDE", "inchikey": "WIMWMKZEIBHDTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23ClN2.ClH/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22;/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3;1H", "smiles": "CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21.Cl" }, { "compound_id": 2128052, "pref_name": "RIGOSERTIB", "inchikey": "OWBFCJROIKNMGD-BQYQJAHWSA-N", "inchi": "InChI=1S/C21H25NO8S/c1-27-15-10-19(29-3)16(20(11-15)30-4)7-8-31(25,26)13-14-5-6-18(28-2)17(9-14)22-12-21(23)24/h5-11,22H,12-13H2,1-4H3,(H,23,24)/b8-7+", "smiles": "COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCC(=O)O)c2)c(OC)c1" }, { "compound_id": 2128100, "pref_name": "RTI-336", "inchikey": "AUXUFNHAVGIVDC-DXTSEPBQSA-N", "inchi": "InChI=1S/C24H25ClN2O/c1-15-3-5-17(6-4-15)21-14-23(28-26-21)24-20(16-7-9-18(25)10-8-16)13-19-11-12-22(24)27(19)2/h3-10,14,19-20,22,24H,11-13H2,1-2H3/t19?,20-,22?,24+/m1/s1", "smiles": "Cc1ccc(-c2cc([C@@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)on2)cc1" }, { "compound_id": 2319387, "pref_name": "METHYLSAMIDORPHAN", "inchikey": "ATCVVCBJNHXIEX-ZAHKBLQYSA-O", "inchi": "InChI=1S/C22H28N2O4/c1-24(12-13-2-3-13)9-8-21-11-15(25)6-7-22(21,28)17(24)10-14-4-5-16(20(23)27)19(26)18(14)21/h4-5,13,17,28H,2-3,6-12H2,1H3,(H2-,23,26,27)/p+1/t17-,21-,22-,24-/m1/s1", "smiles": "C[N@+]1(CC2CC2)CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(N)=O)c(O)c13" }, { "compound_id": 2137820, "pref_name": "ALPHA-FLUORO-BETA-ALANINE", "inchikey": "OJQNRNQELNLWHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6FNO2/c4-2(1-5)3(6)7/h2H,1,5H2,(H,6,7)", "smiles": "NCC(F)C(=O)O" }, { "compound_id": 2318896, "pref_name": "TARAFENACIN", "inchikey": "UXZDMXYRRQJIBJ-IBGZPJMESA-N", "inchi": "InChI=1S/C21H20F4N2O2/c22-15-2-1-3-16(10-15)27(11-13-8-17(23)20(25)18(24)9-13)21(28)29-19-12-26-6-4-14(19)5-7-26/h1-3,8-10,14,19H,4-7,11-12H2/t19-/m0/s1", "smiles": "O=C(O[C@H]1CN2CCC1CC2)N(Cc1cc(F)c(F)c(F)c1)c1cccc(F)c1" }, { "compound_id": 2127278, "pref_name": "MAGNESIUM GLUCONATE", "inchikey": "HJWFTNWQKDPLAS-SYAJEJNSSA-L", "inchi": "InChI=1S/2C6H12O7.Mg.2H2O/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;/h2*2-5,7-11H,1H2,(H,12,13);;2*1H2/q;;+2;;/p-2/t2*2-,3-,4+,5-;;;/m11.../s1", "smiles": "O.O.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Mg+2]" }, { "compound_id": 2126278, "pref_name": "CLENBUTEROL", "inchikey": "STJMRWALKKWQGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3", "smiles": "CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1" }, { "compound_id": 2321843, "pref_name": "ROCACETRAPIB", "inchikey": "GBHPDJQHZADVAA-SOKVYYICSA-N", "inchi": "InChI=1S/C31H34F7NO3/c1-16(2)23-12-24(26(41-6)13-25(23)32)22-7-8-29(4,5)14-19(22)15-39-17(3)27(42-28(39)40)18-9-20(30(33,34)35)11-21(10-18)31(36,37)38/h9-13,16-17,27H,7-8,14-15H2,1-6H3/t17-,27-/m0/s1", "smiles": "COc1cc(F)c(C(C)C)cc1C1=C(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CC(C)(C)CC1" }, { "compound_id": 2125359, "pref_name": "TAPENTADOL", "inchikey": "KWTWDQCKEHXFFR-SMDDNHRTSA-N", "inchi": "InChI=1S/C14H23NO/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12/h6-9,11,14,16H,5,10H2,1-4H3/t11-,14+/m0/s1", "smiles": "CC[C@@H](c1cccc(O)c1)[C@@H](C)CN(C)C" }, { "compound_id": 2320410, "pref_name": "ATRELEUTON", "inchikey": "MMSNEKOTSJRTRI-LLVKDONJSA-N", "inchi": "InChI=1S/C16H15FN2O2S/c1-11(19(21)16(18)20)2-7-14-8-9-15(22-14)10-12-3-5-13(17)6-4-12/h3-6,8-9,11,21H,10H2,1H3,(H2,18,20)/t11-/m1/s1", "smiles": "C[C@H](C#Cc1ccc(Cc2ccc(F)cc2)s1)N(O)C(N)=O" }, { "compound_id": 2137788, "pref_name": "BISACODYL DIPHENOL GLUCURONIDE CONJUGATE", "inchikey": "RRVPDCNRRXUDQK-YLSJHQJASA-N", "inchi": "InChI=1S/C24H23NO8/c26-15-8-4-13(5-9-15)18(17-3-1-2-12-25-17)14-6-10-16(11-7-14)32-24-21(29)19(27)20(28)22(33-24)23(30)31/h1-12,18-22,24,26-29H,(H,30,31)/t18?,19-,20-,21+,22-,24?/m0/s1", "smiles": "O=C(O)[C@H]1OC(Oc2ccc(C(c3ccc(O)cc3)c3ccccn3)cc2)[C@H](O)[C@@H](O)[C@@H]1O" }, { "compound_id": 2138240, "pref_name": "(R)-8-O-WARFARIN GLUCURONIDE", "inchikey": "CFVGBYFDDKYFMF-DREXMYORSA-N", "inchi": "InChI=1S/C25H24O11/c1-11(26)10-14(12-6-3-2-4-7-12)16-17(27)13-8-5-9-15(21(13)35-24(16)33)34-25-20(30)18(28)19(29)22(36-25)23(31)32/h2-9,14,18-20,22,25,27-30H,10H2,1H3,(H,31,32)/t14-,18+,19+,20-,22+,25?/m1/s1", "smiles": "CC(=O)C[C@H](c1ccccc1)c1c(O)c2cccc(OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c2oc1=O" }, { "compound_id": 2124029, "pref_name": "FLUPHENAZINE HYDROCHLORIDE", "inchikey": "MBHNWCYEGXQEIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26F3N3OS.2ClH/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29;;/h1-2,4-7,16,29H,3,8-15H2;2*1H", "smiles": "Cl.Cl.OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1" }, { "compound_id": 2324292, "pref_name": "METHYLSELENOCYSTEINE", "inchikey": "XDSSPSLGNGIIHP-VKHMYHEASA-N", "inchi": "InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1", "smiles": "C[Se]C[C@H](N)C(=O)O" }, { "compound_id": 2125003, "pref_name": "PLERIXAFOR", "inchikey": "YIQPUIGJQJDJOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2", "smiles": "c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1" }, { "compound_id": 2319675, "pref_name": "ISOXICAM", "inchikey": "YYUAYBYLJSNDCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N3O5S/c1-8-7-11(16-22-8)15-14(19)12-13(18)9-5-3-4-6-10(9)23(20,21)17(12)2/h3-7,18H,1-2H3,(H,15,16,19)", "smiles": "Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1" }, { "compound_id": 2126987, "pref_name": "IMATINIB", "inchikey": "KTUFNOKKBVMGRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)", "smiles": "Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1" }, { "compound_id": 2130193, "pref_name": "PF-00477736", "inchikey": "YFNWWNRZJGMDBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N7O2/c1-29-11-13(9-25-29)20-16-10-24-28-21(30)15-7-14(8-17(27-20)18(15)16)26-22(31)19(23)12-5-3-2-4-6-12/h7-12,19,24H,2-6,23H2,1H3,(H,26,31)(H,28,30)", "smiles": "Cn1cc(C2=Nc3cc(NC(=O)C(N)C4CCCCC4)cc4c3C2=CNNC4=O)cn1" }, { "compound_id": 2319516, "pref_name": "SERINE", "inchikey": "MTCFGRXMJLQNBG-REOHCLBHSA-N", "inchi": "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1", "smiles": "N[C@@H](CO)C(=O)O" }, { "compound_id": 2123690, "pref_name": "DICUMAROL", "inchikey": "DOBMPNYZJYQDGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2", "smiles": "O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O" }, { "compound_id": 2323912, "pref_name": "PINOMETOSTAT", "inchikey": "LXFOLMYKSYSZQS-LURJZOHASA-N", "inchi": "InChI=1S/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17-,19+,22-,25-,26-,29-/m1/s1", "smiles": "CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@H]1C[C@@H](CCc2nc3cc(C(C)(C)C)ccc3[nH]2)C1" }, { "compound_id": 2323796, "pref_name": "ELISMETREP", "inchikey": "CWEFDWIKLABKBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H21F3N2O5S/c28-27(29,30)37-21-11-5-17(6-12-21)16-32(38(35,36)22-13-9-19(10-14-22)26(33)34)25-24(18-7-8-18)23-4-2-1-3-20(23)15-31-25/h1-6,9-15,18H,7-8,16H2,(H,33,34)", "smiles": "O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc3ccccc3c2C2CC2)cc1" }, { "compound_id": 2123565, "pref_name": "CYSTEAMINE BITARTRATE", "inchikey": "NSKJTUFFDRENDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O6.C2H7NS/c5-1(3(7)8)2(6)4(9)10;3-1-2-4/h1-2,5-6H,(H,7,8)(H,9,10);4H,1-3H2", "smiles": "NCCS.O=C(O)C(O)C(O)C(=O)O" }, { "compound_id": 2138181, "pref_name": "OXYMETHOLONE_C", "inchikey": "XMNNXNJNKKPLGA-DARNACAXSA-N", "inchi": "InChI=1S/C21H32O6/c1-19(11-16(22)18(25)26)12(10-17(23)24)4-5-13-14(19)6-8-20(2)15(13)7-9-21(20,3)27/h12-15,27H,4-11H2,1-3H3,(H,23,24)(H,25,26)/t12-,13+,14-,15-,19-,20-,21-/m0/s1", "smiles": "C[C@]1(CC(=O)C(=O)O)[C@H](CC(=O)O)CC[C@@H]2[C@@H]1CC[C@@]1(C)[C@H]2CC[C@]1(C)O" }, { "compound_id": 2127659, "pref_name": "OXAZOLIDINE", "inchikey": "WYNCHZVNFNFDNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7NO/c1-2-5-3-4-1/h4H,1-3H2", "smiles": "C1COCN1" }, { "compound_id": 2321603, "pref_name": "CARBENICILLIN INDANYL", "inchikey": "JIRBAUWICKGBFE-MNRDOXJOSA-N", "inchi": "InChI=1S/C26H26N2O6S/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32)/t18?,19-,20+,23-/m1/s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)O" }, { "compound_id": 2123440, "pref_name": "CHLORPROPAMIDE", "inchikey": "RKWGIWYCVPQPMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)", "smiles": "CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1" }, { "compound_id": 2123263, "pref_name": "BUTOCONAZOLE NITRATE", "inchikey": "ZHPWRQIPPNZNML-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17Cl3N2S.HNO3/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22;2-1(3)4/h1-5,7-8,10-11,13,16H,6,9,12H2;(H,2,3,4)", "smiles": "Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1.O=[N+]([O-])O" }, { "compound_id": 2321628, "pref_name": "AMELUBANT", "inchikey": "SBVYURPQULDJTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H34N2O5/c1-4-38-32(37)35-31(34)25-8-16-29(17-9-25)39-21-23-6-5-7-24(20-23)22-40-30-18-12-27(13-19-30)33(2,3)26-10-14-28(36)15-11-26/h5-20,36H,4,21-22H2,1-3H3,(H2,34,35,37)", "smiles": "CCOC(=O)NC(=N)c1ccc(OCc2cccc(COc3ccc(C(C)(C)c4ccc(O)cc4)cc3)c2)cc1" }, { "compound_id": 2126221, "pref_name": "CEVIMELINE", "inchikey": "WUTYZMFRCNBCHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3", "smiles": "CC1OC2(CS1)CN1CCC2CC1" }, { "compound_id": 2125561, "pref_name": "URACIL MUSTARD", "inchikey": "IDPUKCWIGUEADI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11Cl2N3O2/c9-1-3-13(4-2-10)6-5-11-8(15)12-7(6)14/h5H,1-4H2,(H2,11,12,14,15)", "smiles": "O=c1[nH]cc(N(CCCl)CCCl)c(=O)[nH]1" }, { "compound_id": 2126318, "pref_name": "COPANLISIB HYDROCHLORIDE", "inchikey": "STGQPVQAAFJJFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N8O4.2ClH/c1-33-19-17(35-10-2-6-30-8-11-34-12-9-30)4-3-16-18(19)28-23(31-7-5-25-20(16)31)29-21(32)15-13-26-22(24)27-14-15;;/h3-4,13-14H,2,5-12H2,1H3,(H2,24,26,27)(H,28,29,32);2*1H", "smiles": "COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21.Cl.Cl" }, { "compound_id": 2125591, "pref_name": "VENLAFAXINE HYDROCHLORIDE", "inchikey": "QYRYFNHXARDNFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27NO2.ClH/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14;/h7-10,16,19H,4-6,11-13H2,1-3H3;1H", "smiles": "COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.Cl" }, { "compound_id": 2123406, "pref_name": "CHLORDIAZEPOXIDE", "inchikey": "ANTSCNMPPGJYLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9H,10H2,1H3,(H,18,19)", "smiles": "CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1" }, { "compound_id": 2124966, "pref_name": "PHENSUXIMIDE", "inchikey": "WLWFNJKHKGIJNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO2/c1-12-10(13)7-9(11(12)14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3", "smiles": "CN1C(=O)CC(c2ccccc2)C1=O" }, { "compound_id": 2126425, "pref_name": "DEQUALINIUM CHLORIDE", "inchikey": "LTNZEXKYNRNOGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H38N4.2ClH/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34;;/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3;2*1H", "smiles": "Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21.[Cl-].[Cl-]" }, { "compound_id": 2127081, "pref_name": "JNJ-37822681", "inchikey": "UVUYWJWYRLJHEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17F5N4/c18-13-2-1-11(9-14(13)19)10-26-7-5-12(6-8-26)23-16-4-3-15(24-25-16)17(20,21)22/h1-4,9,12H,5-8,10H2,(H,23,25)", "smiles": "Fc1ccc(CN2CCC(Nc3ccc(C(F)(F)F)nn3)CC2)cc1F" }, { "compound_id": 2123192, "pref_name": "BETAZOLE HYDROCHLORIDE", "inchikey": "HLJRAERMLKNULP-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9N3.ClH/c6-3-1-5-2-4-7-8-5;/h2,4H,1,3,6H2,(H,7,8);1H", "smiles": "Cl.NCCc1cc[nH]n1" }, { "compound_id": 2319506, "pref_name": "AZD-8835", "inchikey": "ZGRDYKFVDCFJCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H31N9O3/c1-5-31-19(26-18(29-31)13-6-9-30(10-7-13)15(33)8-11-32)14-12-24-17(23)16(25-14)20-27-28-21(34-20)22(2,3)4/h12-13,32H,5-11H2,1-4H3,(H2,23,24)", "smiles": "CCn1nc(C2CCN(C(=O)CCO)CC2)nc1-c1cnc(N)c(-c2nnc(C(C)(C)C)o2)n1" }, { "compound_id": 2320125, "pref_name": "BMS-863233", "inchikey": "JJWLXRKVUJDJKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12ClN3O2/c15-7-3-4-10-8(6-7)11-12(20-10)14(19)18-13(17-11)9-2-1-5-16-9/h3-4,6,9,16H,1-2,5H2,(H,17,18,19)", "smiles": "O=c1[nH]c(C2CCCN2)nc2c1oc1ccc(Cl)cc12" }, { "compound_id": 2138025, "pref_name": "METABOLITE M2", "inchikey": "WGLWFINTGGHHBQ-MLCQCVOFSA-N", "inchi": "InChI=1S/C29H49N3O7/c1-17(2)20(12-19-8-9-24(38-7)25(13-19)39-11-10-26(34)35)14-22(30)23(33)15-21(18(3)4)27(36)32-16-29(5,6)28(31)37/h8-9,13,17-18,20-23,33H,10-12,14-16,30H2,1-7H3,(H2,31,37)(H,32,36)(H,34,35)/t20-,21-,22-,23-/m0/s1", "smiles": "COc1ccc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)cc1OCCC(=O)O" }, { "compound_id": 2138297, "pref_name": "5-FLUOROURIDINE MONOPHOSPHATE", "inchikey": "RNBMPPYRHNWTMA-UAKXSSHOSA-N", "inchi": "InChI=1S/C9H12FN2O9P/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-14H,2H2,(H,11,15,16)(H2,17,18,19)/t4-,5-,6-,8-/m1/s1", "smiles": "O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1F" }, { "compound_id": 2318646, "pref_name": "DILEVALOL HYDROCHLORIDE", "inchikey": "WQVZLXWQESQGIF-WJKBNZMCSA-N", "inchi": "InChI=1S/C19H24N2O3.ClH/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24;/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24);1H/t13-,18+;/m1./s1", "smiles": "C[C@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1.Cl" }, { "compound_id": 2319777, "pref_name": "OXYNTOMODULIN", "inchikey": "PXZWGQLGAKCNKD-DPNMSELWSA-N", "inchi": "InChI=1S/C192H295N59O60S/c1-15-93(8)150(185(306)218-95(10)189(310)311)249-178(299)129(77-143(202)266)238-172(293)128(76-142(201)265)236-161(282)110(39-24-27-60-193)222-171(292)127(75-141(200)264)235-162(283)115(44-32-65-213-192(208)209)221-158(279)112(41-26-29-62-195)227-187(308)152(97(12)257)251-179(300)130(78-144(203)267)237-165(286)119(59-66-312-14)226-166(287)120(67-90(2)3)230-170(291)126(73-103-82-214-109-38-23-22-37-107(103)109)234-164(285)118(55-58-140(199)263)228-184(305)149(92(6)7)248-176(297)124(69-99-33-18-16-19-34-99)233-173(294)131(79-146(269)270)239-163(284)117(54-57-139(198)262)219-154(275)94(9)217-157(278)113(42-30-63-211-190(204)205)220-159(280)114(43-31-64-212-191(206)207)224-182(303)136(87-254)245-175(296)133(81-148(273)274)240-167(288)121(68-91(4)5)229-168(289)122(71-101-45-49-105(259)50-46-101)231-160(281)111(40-25-28-61-194)223-181(302)135(86-253)244-169(290)123(72-102-47-51-106(260)52-48-102)232-174(295)132(80-147(271)272)241-183(304)137(88-255)246-188(309)153(98(13)258)250-177(298)125(70-100-35-20-17-21-36-100)242-186(307)151(96(11)256)247-145(268)84-215-156(277)116(53-56-138(197)261)225-180(301)134(85-252)243-155(276)108(196)74-104-83-210-89-216-104/h16-23,33-38,45-52,82-83,89-98,108,110-137,149-153,214,252-260H,15,24-32,39-44,53-81,84-88,193-196H2,1-14H3,(H2,197,261)(H2,198,262)(H2,199,263)(H2,200,264)(H2,201,265)(H2,202,266)(H2,203,267)(H,210,216)(H,215,277)(H,217,278)(H,218,306)(H,219,275)(H,220,280)(H,221,279)(H,222,292)(H,223,302)(H,224,303)(H,225,301)(H,226,287)(H,227,308)(H,228,305)(H,229,289)(H,230,291)(H,231,281)(H,232,295)(H,233,294)(H,234,285)(H,235,283)(H,236,282)(H,237,286)(H,238,293)(H,239,284)(H,240,288)(H,241,304)(H,242,307)(H,243,276)(H,244,290)(H,245,296)(H,246,309)(H,247,268)(H,248,297)(H,249,299)(H,250,298)(H,251,300)(H,269,270)(H,271,272)(H,273,274)(H,310,311)(H4,204,205,211)(H4,206,207,212)(H4,208,209,213)/t93-,94-,95-,96+,97+,98+,108-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,149-,150-,151-,152-,153-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)O" }, { "compound_id": 2137950, "pref_name": "3'-HYDROXYPHENYLBUTAZONE", "inchikey": "PPJYQSFRNGSEBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O3/c1-14(22)12-13-17-18(23)20(15-8-4-2-5-9-15)21(19(17)24)16-10-6-3-7-11-16/h2-11,14,17,22H,12-13H2,1H3", "smiles": "CC(O)CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O" }, { "compound_id": 2127465, "pref_name": "NADIFLOXACIN", "inchikey": "JYJTVFIEFKZWCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26)", "smiles": "CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23" }, { "compound_id": 2126780, "pref_name": "FOSRAVUCONAZOLE", "inchikey": "SYTNEMZCCLUTNX-NPMXOYFQSA-N", "inchi": "InChI=1S/C23H20F2N5O5PS/c1-15(22-29-21(10-37-22)17-4-2-16(9-26)3-5-17)23(11-30-13-27-12-28-30,34-14-35-36(31,32)33)19-7-6-18(24)8-20(19)25/h2-8,10,12-13,15H,11,14H2,1H3,(H2,31,32,33)/t15-,23+/m0/s1", "smiles": "C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@@](Cn1cncn1)(OCOP(=O)(O)O)c1ccc(F)cc1F" }, { "compound_id": 2125053, "pref_name": "PREDNISONE", "inchikey": "XOFYZVNMUHMLCC-ZPOLXVRWSA-N", "inchi": "InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1", "smiles": "C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO" }, { "compound_id": 2320815, "pref_name": "TAK-071", "inchikey": "WFSARWQASFQZMG-VXKWHMMOSA-N", "inchi": "InChI=1S/C24H24FN3O3/c1-15-17(11-16-3-5-18(6-4-16)28-9-2-8-26-28)12-19-20(23(15)25)13-27(24(19)30)21-14-31-10-7-22(21)29/h2-6,8-9,12,21-22,29H,7,10-11,13-14H2,1H3/t21-,22-/m0/s1", "smiles": "Cc1c(Cc2ccc(-n3cccn3)cc2)cc2c(c1F)CN([C@H]1COCC[C@@H]1O)C2=O" }, { "compound_id": 2138000, "pref_name": "4-HYDROXYCYCLOPHOSPHAMIDE", "inchikey": "RANONBLIHMVXAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15Cl2N2O3P/c8-2-4-11(5-3-9)15(13)10-7(12)1-6-14-15/h7,12H,1-6H2,(H,10,13)", "smiles": "O=P1(N(CCCl)CCCl)NC(O)CCO1" }, { "compound_id": 2123674, "pref_name": "DEXTROTHYROXINE SODIUM", "inchikey": "ANMYAHDLKVNJJO-CURYUGHLSA-M", "inchi": "InChI=1S/C15H11I4NO4.Na.H2O/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23;;/h1-2,4-5,12,21H,3,20H2,(H,22,23);;1H2/q;+1;/p-1/t12-;;/m1../s1", "smiles": "N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-].O.[Na+]" }, { "compound_id": 2122942, "pref_name": "AMBENONIUM CHLORIDE", "inchikey": "DXUUXWKFVDVHIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H40Cl2N4O2.2ClH/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30;;/h9-16H,5-8,17-22H2,1-4H3;2*1H", "smiles": "CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl.[Cl-].[Cl-]" }, { "compound_id": 2122983, "pref_name": "AMITRIPTYLINE HYDROCHLORIDE", "inchikey": "KFYRPLNVJVHZGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N.ClH/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;/h3-6,8-12H,7,13-15H2,1-2H3;1H", "smiles": "CN(C)CCC=C1c2ccccc2CCc2ccccc21.Cl" }, { "compound_id": 2125354, "pref_name": "TALBUTAL", "inchikey": "BJVVMKUXKQHWJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O3/c1-4-6-11(7(3)5-2)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)", "smiles": "C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O" }, { "compound_id": 2324943, "pref_name": "VLX-1005", "inchikey": "OWHBVKBNNRYMIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N3O4S2/c1-28-18-7-4-5-14(20(18)25)13-22-15-9-11-16(12-10-15)30(26,27)24-21-23-17-6-2-3-8-19(17)29-21/h2-12,22,25H,13H2,1H3,(H,23,24)", "smiles": "COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O" }, { "compound_id": 2128166, "pref_name": "SELUMETINIB", "inchikey": "CYOHGALHFOKKQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15BrClFN4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26)", "smiles": "Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21" }, { "compound_id": 2321276, "pref_name": "OCTENIDINE HYDROCHLORIDE", "inchikey": "SMGTYJPMKXNQFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H62N4.2ClH/c1-3-5-7-9-15-19-27-37-35-23-31-39(32-24-35)29-21-17-13-11-12-14-18-22-30-40-33-25-36(26-34-40)38-28-20-16-10-8-6-4-2;;/h23-26,31-34H,3-22,27-30H2,1-2H3;2*1H", "smiles": "CCCCCCCCN=c1ccn(CCCCCCCCCCn2ccc(=NCCCCCCCC)cc2)cc1.Cl.Cl" }, { "compound_id": 2138070, "pref_name": "NORNICOTINE", "inchikey": "MYKUKUCHPMASKF-VIFPVBQESA-N", "inchi": "InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2/t9-/m0/s1", "smiles": "c1cncc([C@@H]2CCCN2)c1" }, { "compound_id": 2124146, "pref_name": "HALCINONIDE", "inchikey": "MUQNGPZZQDCDFT-JNQJZLCISA-N", "inchi": "InChI=1S/C24H32ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,26)17(28)11-22(16,4)24(19,31-20)18(29)12-25/h9,15-17,19,28H,5-8,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1", "smiles": "CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1" }, { "compound_id": 2319793, "pref_name": "LACTOSE, ANHYDROUS", "inchikey": "GUBGYTABKSRVRQ-DCSYEGIMSA-N", "inchi": "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1", "smiles": "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" }, { "compound_id": 2138138, "pref_name": "8-(1-HYDROXYETHYL)ETODOLAC", "inchikey": "IIJKSRXOHAISPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO4/c1-3-17(9-14(20)21)16-13(7-8-22-17)12-6-4-5-11(10(2)19)15(12)18-16/h4-6,10,18-19H,3,7-9H2,1-2H3,(H,20,21)", "smiles": "CCC1(CC(=O)O)OCCc2c1[nH]c1c(C(C)O)cccc21" }, { "compound_id": 2319592, "pref_name": "THYMOQUINONE", "inchikey": "KEQHJBNSCLWCAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3", "smiles": "CC1=CC(=O)C(C(C)C)=CC1=O" }, { "compound_id": 2126623, "pref_name": "ERAVACYCLINE", "inchikey": "HLFSMUUOKPBTSM-ISIOAQNYSA-N", "inchi": "InChI=1S/C27H31FN4O8/c1-31(2)20-13-8-11-7-12-14(28)9-15(30-16(33)10-32-5-3-4-6-32)21(34)18(12)22(35)17(11)24(37)27(13,40)25(38)19(23(20)36)26(29)39/h9,11,13,20,34,36-37,40H,3-8,10H2,1-2H3,(H2,29,39)(H,30,33)/t11-,13-,20-,27-/m0/s1", "smiles": "CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)CN5CCCC5)cc(F)c4C[C@H]3C[C@@H]12" }, { "compound_id": 2320095, "pref_name": "ANABASEINE", "inchikey": "AUBPMADJYNSPOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8H,1-2,5,7H2", "smiles": "c1cncc(C2=NCCCC2)c1" }, { "compound_id": 2324050, "pref_name": "SUCCINIC ACID", "inchikey": "KDYFGRWQOYBRFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)", "smiles": "O=C(O)CCC(=O)O" }, { "compound_id": 2128601, "pref_name": "URACIL", "inchikey": "ISAKRJDGNUQOIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)", "smiles": "O=c1cc[nH]c(=O)[nH]1" }, { "compound_id": 2123993, "pref_name": "FINASTERIDE", "inchikey": "DBEPLOCGEIEOCV-WSBQPABSSA-N", "inchi": "InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1", "smiles": "CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C" }, { "compound_id": 2321779, "pref_name": "BAVISANT", "inchikey": "BGBVSGSIXIIREO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27N3O2/c23-19(22-9-7-21(8-10-22)18-5-6-18)17-3-1-16(2-4-17)15-20-11-13-24-14-12-20/h1-4,18H,5-15H2", "smiles": "O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(C2CC2)CC1" }, { "compound_id": 2138118, "pref_name": "2-MERCAPTOPROPIONIC ACID", "inchikey": "PMNLUUOXGOOLSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)", "smiles": "CC(S)C(=O)O" }, { "compound_id": 2128002, "pref_name": "RAVUCONAZOLE", "inchikey": "OPAHEYNNJWPQPX-RCDICMHDSA-N", "inchi": "InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-7-6-17(23)8-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1", "smiles": "C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F" }, { "compound_id": 2320425, "pref_name": "ARSENIC", "inchikey": "RBFQJDQYXXHULB-UHFFFAOYSA-N", "inchi": "InChI=1S/AsH3/h1H3", "smiles": "[AsH3]" }, { "compound_id": 2321024, "pref_name": "ORNITHINE", "inchikey": "AHLPHDHHMVZTML-BYPYZUCNSA-N", "inchi": "InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1", "smiles": "NCCC[C@H](N)C(=O)O" }, { "compound_id": 2138031, "pref_name": "PHENETHYLAMINE", "inchikey": "BHHGXPLMPWCGHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2", "smiles": "NCCc1ccccc1" }, { "compound_id": 2321936, "pref_name": "PIPERAZINE", "inchikey": "GLUUGHFHXGJENI-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2", "smiles": "C1CNCCN1" }, { "compound_id": 2138370, "pref_name": "3-HYDROXY-4-METHOXYBENZYLOXYMETHY-FLUOROPHENYL PIPERIDINE", "inchikey": "HEJVUVGUVCOISV-YOEHRIQHSA-N", "inchi": "InChI=1S/C19H22FNO3/c1-23-19-7-6-16(10-18(19)22)24-12-14-11-21-9-8-17(14)13-2-4-15(20)5-3-13/h2-7,10,14,17,21-22H,8-9,11-12H2,1H3/t14-,17-/m0/s1", "smiles": "COc1ccc(OC[C@@H]2CNCC[C@H]2c2ccc(F)cc2)cc1O" }, { "compound_id": 2321916, "pref_name": "ZAMICASTAT", "inchikey": "ZSSLCFLHEFXANG-GOSISDBHSA-N", "inchi": "InChI=1S/C21H21F2N3OS/c22-16-8-15-9-18(13-27-20(15)19(23)10-16)26-17(12-25-21(26)28)6-7-24-11-14-4-2-1-3-5-14/h1-5,8,10,12,18,24H,6-7,9,11,13H2,(H,25,28)/t18-/m1/s1", "smiles": "Fc1cc(F)c2c(c1)C[C@@H](n1c(CCNCc3ccccc3)c[nH]c1=S)CO2" }, { "compound_id": 2321737, "pref_name": "IOFLUPANE", "inchikey": "HXWLAJVUJSVENX-HZMVEIRTSA-N", "inchi": "InChI=1S/C18H23FINO2/c1-23-18(22)17-15(12-3-5-13(20)6-4-12)11-14-7-8-16(17)21(14)10-2-9-19/h3-6,14-17H,2,7-11H2,1H3/t14-,15+,16+,17-/m0/s1", "smiles": "COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2CCCF" }, { "compound_id": 2125898, "pref_name": "AZILSARTAN MEDOXOMIL", "inchikey": "QJFSABGVXDWMIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H24N4O8/c1-3-38-28-31-23-10-6-9-22(27(35)39-16-24-17(2)40-30(37)41-24)25(23)34(28)15-18-11-13-19(14-12-18)20-7-4-5-8-21(20)26-32-29(36)42-33-26/h4-14H,3,15-16H2,1-2H3,(H,32,33,36)", "smiles": "CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1" }, { "compound_id": 2320264, "pref_name": "ISOMETHEPTENE", "inchikey": "XVQUOJBERHHONY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H19N/c1-8(2)6-5-7-9(3)10-4/h6,9-10H,5,7H2,1-4H3", "smiles": "CNC(C)CCC=C(C)C" }, { "compound_id": 2126480, "pref_name": "DIMIRACETAM", "inchikey": "XTXXOHPHLNROBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O2/c9-5-3-8-4(7-5)1-2-6(8)10/h4H,1-3H2,(H,7,9)", "smiles": "O=C1CN2C(=O)CCC2N1" }, { "compound_id": 2125525, "pref_name": "TRIFLUOPERAZINE HYDROCHLORIDE", "inchikey": "BXDAOUXDMHXPDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24F3N3S.2ClH/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24;;/h2-3,5-8,15H,4,9-14H2,1H3;2*1H", "smiles": "CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.Cl.Cl" }, { "compound_id": 2319825, "pref_name": "PHENCYNONATE", "inchikey": "ROZOEEGFKDFEFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H31NO3/c1-23-14-16-8-7-9-17(15-23)20(16)26-21(24)22(25,19-12-5-6-13-19)18-10-3-2-4-11-18/h2-4,10-11,16-17,19-20,25H,5-9,12-15H2,1H3", "smiles": "CN1CC2CCCC(C1)C2OC(=O)C(O)(c1ccccc1)C1CCCC1" }, { "compound_id": 2127259, "pref_name": "LUMICITABINE", "inchikey": "MJVKYGMNSQJLIN-KYZVSKTDSA-N", "inchi": "InChI=1S/C18H25ClFN3O6/c1-9(2)15(24)27-8-18(7-19)13(28-16(25)10(3)4)12(20)14(29-18)23-6-5-11(21)22-17(23)26/h5-6,9-10,12-14H,7-8H2,1-4H3,(H2,21,22,26)/t12-,13+,14-,18-/m1/s1", "smiles": "CC(C)C(=O)OC[C@@]1(CCl)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1OC(=O)C(C)C" }, { "compound_id": 2128322, "pref_name": "TAFETINIB", "inchikey": "KGSRYTUWXUESJK-FXBPSFAMSA-N", "inchi": "InChI=1S/C24H29FN4O2/c1-4-29(5-2)12-11-26-23(30)20-14(3)27-22-16(20)7-6-8-17(22)21-18-13-15(25)9-10-19(18)28-24(21)31/h9-10,13,27H,4-8,11-12H2,1-3H3,(H,26,30)(H,28,31)/b21-17-", "smiles": "CCN(CC)CCNC(=O)c1c(C)[nH]c2c1CCC/C2=C1/C(=O)Nc2ccc(F)cc21" }, { "compound_id": 2318647, "pref_name": "VELNEPERIT", "inchikey": "WGEWUYACXPEFPO-AULYBMBSSA-N", "inchi": "InChI=1S/C17H24F3N3O3S/c1-16(2,3)27(25,26)23-13-7-4-11(5-8-13)15(24)22-14-9-6-12(10-21-14)17(18,19)20/h6,9-11,13,23H,4-5,7-8H2,1-3H3,(H,21,22,24)/t11-,13-", "smiles": "CC(C)(C)S(=O)(=O)N[C@H]1CC[C@H](C(=O)Nc2ccc(C(F)(F)F)cn2)CC1" }, { "compound_id": 2318727, "pref_name": "MAVATREP", "inchikey": "ORDHXXHTBUZRCN-NTEUORMPSA-N", "inchi": "InChI=1S/C25H21F3N2O/c1-24(2,31)20-6-4-3-5-19(20)17-10-13-21-22(15-17)30-23(29-21)14-9-16-7-11-18(12-8-16)25(26,27)28/h3-15,31H,1-2H3,(H,29,30)/b14-9+", "smiles": "CC(C)(O)c1ccccc1-c1ccc2[nH]c(/C=C/c3ccc(C(F)(F)F)cc3)nc2c1" }, { "compound_id": 2137780, "pref_name": "1-(4-(4-FLUORO-2-METHYL-1H-INDOL-5-YLOXY)-5-METHYLPYRROLO[1,2-F][1,2,4]TRIAZIN-6-YLOXY)PROPAN-2-ONE", "inchikey": "YYEPDBKFCHASFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17FN4O3/c1-10-6-13-14(23-10)4-5-15(17(13)20)27-19-18-12(3)16(26-8-11(2)25)7-24(18)22-9-21-19/h4-7,9,23H,8H2,1-3H3", "smiles": "CC(=O)COc1cn2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2c1C" }, { "compound_id": 2318812, "pref_name": "OXYBENZONE", "inchikey": "DXGLGDHPHMLXJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3", "smiles": "COc1ccc(C(=O)c2ccccc2)c(O)c1" }, { "compound_id": 2125609, "pref_name": "VORINOSTAT", "inchikey": "WAEXFXRVDQXREF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)", "smiles": "O=C(CCCCCCC(=O)Nc1ccccc1)NO" }, { "compound_id": 2324173, "pref_name": "CARPHENAZINE", "inchikey": "XZSMZRXAEFNJCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H31N3O2S/c1-2-22(29)19-8-9-24-21(18-19)27(20-6-3-4-7-23(20)30-24)11-5-10-25-12-14-26(15-13-25)16-17-28/h3-4,6-9,18,28H,2,5,10-17H2,1H3", "smiles": "CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2" }, { "compound_id": 2137690, "pref_name": "CITALOPRAM-N-OXIDE", "inchikey": "DIOGFDCEWUUSBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21FN2O2/c1-23(2,24)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-25-20/h4-9,12H,3,10-11,14H2,1-2H3", "smiles": "C[N+](C)([O-])CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21" }, { "compound_id": 2319599, "pref_name": "OTERACIL", "inchikey": "RYYCJUAHISIHTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3N3O4/c8-2(9)1-5-3(10)7-4(11)6-1/h(H,8,9)(H2,5,6,7,10,11)", "smiles": "O=C(O)c1nc(=O)[nH]c(=O)[nH]1" }, { "compound_id": 2320974, "pref_name": "LY-2334737", "inchikey": "MEOYFIHNRBNEPI-UXIGCNINSA-N", "inchi": "InChI=1S/C17H25F2N3O5/c1-3-5-10(6-4-2)14(25)20-12-7-8-22(16(26)21-12)15-17(18,19)13(24)11(9-23)27-15/h7-8,10-11,13,15,23-24H,3-6,9H2,1-2H3,(H,20,21,25,26)/t11-,13-,15-/m1/s1", "smiles": "CCCC(CCC)C(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1" }, { "compound_id": 2319442, "pref_name": "OTAPLIMASTAT", "inchikey": "SJZBPVOSFYUHFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H34N6O5/c1-20(35)32(17-9-19-34-26(37)22-11-3-5-13-24(22)31-28(34)39)16-7-6-14-29-15-8-18-33-25(36)21-10-2-4-12-23(21)30-27(33)38/h2-5,10-13,29H,6-9,14-19H2,1H3,(H,30,38)(H,31,39)", "smiles": "CC(=O)N(CCCCNCCCn1c(=O)[nH]c2ccccc2c1=O)CCCn1c(=O)[nH]c2ccccc2c1=O" }, { "compound_id": 2319801, "pref_name": "PIPENZOLATE BROMIDE", "inchikey": "XEDCWWFPZMHXCM-UHFFFAOYSA-M", "inchi": "InChI=1S/C22H28NO3.BrH/c1-3-23(2)16-10-15-20(17-23)26-21(24)22(25,18-11-6-4-7-12-18)19-13-8-5-9-14-19;/h4-9,11-14,20,25H,3,10,15-17H2,1-2H3;1H/q+1;/p-1", "smiles": "CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-]" }, { "compound_id": 2126086, "pref_name": "BROTIZOLAM", "inchikey": "UMSGKTJDUHERQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10BrClN4S/c1-8-19-20-13-7-18-14(9-4-2-3-5-11(9)17)10-6-12(16)22-15(10)21(8)13/h2-6H,7H2,1H3", "smiles": "Cc1nnc2n1-c1sc(Br)cc1C(c1ccccc1Cl)=NC2" }, { "compound_id": 2128020, "pref_name": "RELUGOLIX", "inchikey": "AOMXMOCNKJTRQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H27F2N7O5S/c1-36(2)14-19-24-26(39)38(22-12-13-23(42-3)34-33-22)29(41)37(15-18-20(30)6-5-7-21(18)31)27(24)44-25(19)16-8-10-17(11-9-16)32-28(40)35-43-4/h5-13H,14-15H2,1-4H3,(H2,32,35,40)", "smiles": "CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1" }, { "compound_id": 2123132, "pref_name": "BACITRACIN ZINC", "inchikey": "UCRLQOPRDMGYOA-DFTDUNEMSA-L", "inchi": "InChI=1S/C66H103N17O16S.Zn/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)59(93)74-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)75-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-72-39)77-60(94)44(27-38-18-13-12-14-19-38)80-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)73-56(40)90;/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(H,71,89)(H,73,90)(H,74,93)(H,75,98)(H,76,97)(H,77,94)(H,78,96)(H,79,95)(H,80,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88);/q;+2/p-2/t35-,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48-,52-,53-,54-;/m0./s1", "smiles": "CC[C@H](C)[C@H](N)C1=N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@H]2CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)[O-])NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCCN)NC2=O)[C@@H](C)CC)CS1.[Zn+2]" }, { "compound_id": 2123934, "pref_name": "ETHOPROPAZINE HYDROCHLORIDE", "inchikey": "VXPCQISYVPFYRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N2S.ClH/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21;/h6-13,15H,4-5,14H2,1-3H3;1H", "smiles": "CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21.Cl" }, { "compound_id": 2321240, "pref_name": "DISTIGMINE BROMIDE", "inchikey": "GJHSNEVFXQVOHR-UHFFFAOYSA-L", "inchi": "InChI=1S/C22H32N4O4.2BrH/c1-23-13-9-11-19(17-23)29-21(27)25(3)15-7-5-6-8-16-26(4)22(28)30-20-12-10-14-24(2)18-20;;/h9-14,17-18H,5-8,15-16H2,1-4H3;2*1H/q+2;;/p-2", "smiles": "CN(CCCCCCN(C)C(=O)Oc1ccc[n+](C)c1)C(=O)Oc1ccc[n+](C)c1.[Br-].[Br-]" }, { "compound_id": 2123765, "pref_name": "DRONEDARONE HYDROCHLORIDE", "inchikey": "DWKVCQXJYURSIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H44N2O5S.ClH/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3;/h13-18,23,32H,5-12,19-22H2,1-4H3;1H", "smiles": "CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1.Cl" }, { "compound_id": 2123913, "pref_name": "ETHACRYNIC ACID", "inchikey": "AVOLMBLBETYQHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)", "smiles": "C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl" }, { "compound_id": 2318945, "pref_name": "CHLORSULFAQUINOXALINE", "inchikey": "CTSNHMQGVWXIEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClN4O2S/c15-11-2-1-3-12-14(11)17-8-13(18-12)19-22(20,21)10-6-4-9(16)5-7-10/h1-8H,16H2,(H,18,19)", "smiles": "Nc1ccc(S(=O)(=O)Nc2cnc3c(Cl)cccc3n2)cc1" }, { "compound_id": 2124441, "pref_name": "LATANOPROST", "inchikey": "GGXICVAJURFBLW-CEYXHVGTSA-N", "inchi": "InChI=1S/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b8-3-/t21-,22+,23+,24-,25+/m0/s1", "smiles": "CC(C)OC(=O)CCC/C=C\\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCc1ccccc1" }, { "compound_id": 2128042, "pref_name": "RGX-104", "inchikey": "ZLJZDYOBXVOTSA-XMMPIXPASA-N", "inchi": "InChI=1S/C34H33ClF3NO3/c1-24(18-19-42-29-16-8-10-25(20-29)21-32(40)41)39(22-28-15-9-17-31(33(28)35)34(36,37)38)23-30(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-17,20,24,30H,18-19,21-23H2,1H3,(H,40,41)/t24-/m1/s1", "smiles": "C[C@H](CCOc1cccc(CC(=O)O)c1)N(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1" }, { "compound_id": 2130822, "pref_name": "TXA127", "inchikey": "PVHLMTREZMEJCG-GDTLVBQBSA-N", "inchi": "InChI=1S/C41H62N12O11/c1-5-22(4)33(38(61)50-29(17-24-19-45-20-47-24)39(62)53-15-7-9-30(53)40(63)64)52-36(59)28(16-23-10-12-25(54)13-11-23)49-37(60)32(21(2)3)51-35(58)27(8-6-14-46-41(43)44)48-34(57)26(42)18-31(55)56/h10-13,19-22,26-30,32-33,54H,5-9,14-18,42H2,1-4H3,(H,45,47)(H,48,57)(H,49,60)(H,50,61)(H,51,58)(H,52,59)(H,55,56)(H,63,64)(H4,43,44,46)/t22-,26-,27-,28-,29-,30-,32-,33-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)O" }, { "compound_id": 2123949, "pref_name": "EVANS BLUE", "inchikey": "COXVTLYNGOIATD-HVMBLDELSA-N", "inchi": "InChI=1S/C34H28N6O14S4/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b39-37+,40-38+", "smiles": "Cc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O" }, { "compound_id": 2137834, "pref_name": "QUINONEIMINE", "inchikey": "IFMCGRMBEHWPHR-JFLMPSFJSA-N", "inchi": "InChI=1S/C22H19ClN4O4S/c1-32(29,30)9-8-24-12-16-4-7-21(31-16)14-2-5-19-17(10-14)22(26-13-25-19)27-15-3-6-20(28)18(23)11-15/h2-7,10-11,13,24H,8-9,12H2,1H3/b27-15+", "smiles": "CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(/N=C4\\C=CC(=O)C(Cl)=C4)c3c2)o1" }, { "compound_id": 2124200, "pref_name": "HYDROCORTISONE", "inchikey": "JYGXADMDTFJGBT-VWUMJDOOSA-N", "inchi": "InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1", "smiles": "C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO" }, { "compound_id": 2123950, "pref_name": "EVEROLIMUS", "inchikey": "HKVAMNSJSFKALM-GKUWKFKPSA-N", "inchi": "InChI=1S/C53H83NO14/c1-32-16-12-11-13-17-33(2)44(63-8)30-40-21-19-38(7)53(62,68-40)50(59)51(60)54-23-15-14-18-41(54)52(61)67-45(35(4)28-39-20-22-43(66-25-24-55)46(29-39)64-9)31-42(56)34(3)27-37(6)48(58)49(65-10)47(57)36(5)26-32/h11-13,16-17,27,32,34-36,38-41,43-46,48-49,55,58,62H,14-15,18-26,28-31H2,1-10H3/b13-11+,16-12+,33-17+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1", "smiles": "CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C" }, { "compound_id": 2320161, "pref_name": "CRS-3123", "inchikey": "NNTYBKTXMKBRFA-CQSZACIVSA-N", "inchi": "InChI=1S/C19H19Br2N3O2S/c20-11-8-12-14(2-6-26-18(12)13(21)9-11)22-4-1-5-23-17-10-16(25)19-15(24-17)3-7-27-19/h3,7-10,14,22H,1-2,4-6H2,(H2,23,24,25)/t14-/m1/s1", "smiles": "O=c1cc(NCCCN[C@@H]2CCOc3c(Br)cc(Br)cc32)[nH]c2ccsc12" }, { "compound_id": 2137727, "pref_name": "17-HYDROXYEXEMESTANE", "inchikey": "NFDPYPMRHKQTDM-IMAGCOIZSA-N", "inchi": "InChI=1S/C20H26O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16,18,22H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,18?,19+,20-/m0/s1", "smiles": "C=C1C[C@@H]2[C@H](CC[C@]3(C)C(O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12" }, { "compound_id": 2137710, "pref_name": "7-DEOXYDOXORUBICINOLONE", "inchikey": "IGJIPNOEJDYNRR-QUXALOBESA-N", "inchi": "InChI=1S/C21H20O8/c1-29-12-4-2-3-10-14(12)20(27)16-15(18(10)25)19(26)11-7-21(28,13(23)8-22)6-5-9(11)17(16)24/h2-4,13,22-24,26,28H,5-8H2,1H3/t13?,21-/m1/s1", "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(O)CO)CC3" }, { "compound_id": 2319933, "pref_name": "PHENYLEPHRINE BITARTRATE", "inchikey": "NHKOTKKHHYKARN-FVGYRXGTSA-N", "inchi": "InChI=1S/C9H13NO2.C4H6O6/c1-10-6-9(12)7-3-2-4-8(11)5-7;5-1(3(7)8)2(6)4(9)10/h2-5,9-12H,6H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t9-;/m0./s1", "smiles": "CNC[C@H](O)c1cccc(O)c1.O=C(O)C(O)C(O)C(=O)O" }, { "compound_id": 2126921, "pref_name": "HSD-016", "inchikey": "ZWASRJHIEFYJGL-BFUOFWGJSA-N", "inchi": "InChI=1S/C21H21F7N2O3S/c1-13-12-29(18-7-6-15(22)11-17(18)20(23,24)25)8-9-30(13)34(32,33)16-5-3-4-14(10-16)19(2,31)21(26,27)28/h3-7,10-11,13,31H,8-9,12H2,1-2H3/t13-,19-/m1/s1", "smiles": "C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc([C@@](C)(O)C(F)(F)F)c1" }, { "compound_id": 2318856, "pref_name": "SAR-405838", "inchikey": "IDKAKZRYYDCJDU-HBMMIIHUSA-N", "inchi": "InChI=1S/C29H34Cl2FN3O3/c1-28(2,3)14-22-29(19-12-7-15(30)13-21(19)34-27(29)38)23(18-5-4-6-20(31)24(18)32)25(35-22)26(37)33-16-8-10-17(36)11-9-16/h4-7,12-13,16-17,22-23,25,35-36H,8-11,14H2,1-3H3,(H,33,37)(H,34,38)/t16-,17-,22-,23-,25+,29+/m0/s1", "smiles": "CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2CC[C@H](O)CC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12" }, { "compound_id": 2318838, "pref_name": "MINOPAFANT", "inchikey": "HGOAIWZFTWACBD-RRHRGVEJSA-O", "inchi": "InChI=1S/C46H72N4O9/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-31-47-44(52)59-39-29-33-49(34-30-39)45(53)57-36-40(55-3)37-58-46(54)50(35-38-26-23-25-32-48(38)6-2)43(51)41-27-21-22-28-42(41)56-4/h21-23,25-28,32,39-40H,5-20,24,29-31,33-37H2,1-4H3/p+1/t40-/m1/s1", "smiles": "CCCCCCCCCCCCCCCCCCNC(=O)OC1CCN(C(=O)OC[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(=O)c2ccccc2OC)OC)CC1" }, { "compound_id": 2321404, "pref_name": "SULFAMETHOXYPYRIDAZINE", "inchikey": "VLYWMPOKSSWJAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)", "smiles": "COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1" }, { "compound_id": 2126894, "pref_name": "GUANABENZ", "inchikey": "WDZVGELJXXEGPV-YIXHJXPBSA-N", "inchi": "InChI=1S/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/b13-4+", "smiles": "N=C(N)N/N=C/c1c(Cl)cccc1Cl" }, { "compound_id": 2318831, "pref_name": "IODOFILTIC ACID", "inchikey": "NPCIWINHUDIWAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H35IO2/c1-19(18-22(24)25)12-10-8-6-4-2-3-5-7-9-11-13-20-14-16-21(23)17-15-20/h14-17,19H,2-13,18H2,1H3,(H,24,25)", "smiles": "CC(CCCCCCCCCCCCc1ccc(I)cc1)CC(=O)O" }, { "compound_id": 2126693, "pref_name": "FENOBAM", "inchikey": "DWPQODZAOSWNHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11ClN4O2/c1-16-6-9(17)14-10(16)15-11(18)13-8-4-2-3-7(12)5-8/h2-5H,6H2,1H3,(H2,13,14,15,17,18)", "smiles": "CN1CC(=O)N=C1NC(=O)Nc1cccc(Cl)c1" }, { "compound_id": 2137899, "pref_name": "3,3'-TRIIODOTHYRONINE", "inchikey": "CPCJBZABTUOGNM-LBPRGKRZSA-N", "inchi": "InChI=1S/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21)/t12-/m0/s1", "smiles": "N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O" }, { "compound_id": 2320098, "pref_name": "NEFOPAM HYDROCHLORIDE", "inchikey": "CNNVSINJDJNHQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19NO.ClH/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18;/h2-10,17H,11-13H2,1H3;1H", "smiles": "CN1CCOC(c2ccccc2)c2ccccc2C1.Cl" }, { "compound_id": 2324092, "pref_name": "SEPRANOLONE", "inchikey": "AURFZBICLPNKBZ-FZCSVUEKSA-N", "inchi": "InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16-,17+,18-,19-,20-,21+/m0/s1", "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C" }, { "compound_id": 2320707, "pref_name": "HYDROXYAMPHETAMINE", "inchikey": "GIKNHHRFLCDOEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3", "smiles": "CC(N)Cc1ccc(O)cc1" }, { "compound_id": 2319494, "pref_name": "XAMOTEROL", "inchikey": "DXPOSRCHIDYWHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25N3O5/c20-13-1-3-15(4-2-13)24-12-14(21)11-17-5-6-18-16(22)19-7-9-23-10-8-19/h1-4,14,17,20-21H,5-12H2,(H,18,22)", "smiles": "O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1" }, { "compound_id": 2132155, "pref_name": "PYRONARIDINE", "inchikey": "DJUFPMUQJKWIJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H32ClN5O2/c1-37-26-9-8-24-28(33-26)27(23-7-6-21(30)16-25(23)32-24)31-22-14-19(17-34-10-2-3-11-34)29(36)20(15-22)18-35-12-4-5-13-35/h6-9,14-16,36H,2-5,10-13,17-18H2,1H3,(H,31,32)", "smiles": "COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1" }, { "compound_id": 2123883, "pref_name": "ESTAZOLAM", "inchikey": "CDCHDCWJMGXXRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2", "smiles": "Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2" }, { "compound_id": 2320120, "pref_name": "PROPYL GALLATE", "inchikey": "ZTHYODDOHIVTJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3", "smiles": "CCCOC(=O)c1cc(O)c(O)c(O)c1" }, { "compound_id": 2123096, "pref_name": "ATRACURIUM BESYLATE", "inchikey": "XXZSQOVSEBAPGS-UHFFFAOYSA-L", "inchi": "InChI=1S/C53H72N2O12.2C6H6O3S/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6;2*7-10(8,9)6-4-2-1-3-5-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3;2*1-5H,(H,7,8,9)/q+2;;/p-2", "smiles": "COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1" }, { "compound_id": 2127645, "pref_name": "OSALMID", "inchikey": "LGCMKPRGGJRYGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO3/c15-10-7-5-9(6-8-10)14-13(17)11-3-1-2-4-12(11)16/h1-8,15-16H,(H,14,17)", "smiles": "O=C(Nc1ccc(O)cc1)c1ccccc1O" }, { "compound_id": 2128321, "pref_name": "TAFENOQUINE", "inchikey": "LBHLFPGPEGDCJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28F3N3O3/c1-14-11-20(32-4)30-22-18(29-15(2)7-6-10-28)13-19(31-3)23(21(14)22)33-17-9-5-8-16(12-17)24(25,26)27/h5,8-9,11-13,15,29H,6-7,10,28H2,1-4H3", "smiles": "COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1" }, { "compound_id": 2137861, "pref_name": "4-CHLOROPHENYL-1,2,3,6-TETRAHYDROPYRIDINE", "inchikey": "SXOMHACGFSJBIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12ClN/c12-11-3-1-9(2-4-11)10-5-7-13-8-6-10/h1-5,13H,6-8H2", "smiles": "Clc1ccc(C2=CCNCC2)cc1" }, { "compound_id": 2319372, "pref_name": "IBUTAMOREN MESYLATE", "inchikey": "DUGMCDWNXXFHDE-VZYDHVRKSA-N", "inchi": "InChI=1S/C27H36N4O5S.CH4O3S/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27;1-5(2,3)4/h4-12,22H,13-19,28H2,1-3H3,(H,29,33);1H3,(H,2,3,4)/t22-;/m1./s1", "smiles": "CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12.CS(=O)(=O)O" }, { "compound_id": 2138195, "pref_name": "HALOPERIDOL N-OXIDE METABOLITE", "inchikey": "PYOCZQLGNLJDON-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21ClFNO2/c22-19-7-3-16(4-8-19)17-11-14-24(26,15-12-17)13-1-2-21(25)18-5-9-20(23)10-6-18/h3-11H,1-2,12-15H2", "smiles": "O=C(CCC[N+]1([O-])CC=C(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1" }, { "compound_id": 2124398, "pref_name": "IVOSIDENIB", "inchikey": "WIJZXSAJMHAVGX-DHLKQENFSA-N", "inchi": "InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25-/m0/s1", "smiles": "N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1" }, { "compound_id": 2324252, "pref_name": "HYDROCORTISONE SODIUM SUCCINATE", "inchikey": "HHZQLQREDATOBM-CODXZCKSSA-M", "inchi": "InChI=1S/C25H34O8.Na/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30;/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30);/q;+1/p-1/t16-,17-,18-,22+,23-,24-,25-;/m0./s1", "smiles": "C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-].[Na+]" }, { "compound_id": 2123474, "pref_name": "CISATRACURIUM BESYLATE", "inchikey": "XXZSQOVSEBAPGS-DONVQRBFSA-L", "inchi": "InChI=1S/C53H72N2O12.2C6H6O3S/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6;2*7-10(8,9)6-4-2-1-3-5-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3;2*1-5H,(H,7,8,9)/q+2;;/p-2/t42-,43-,54-,55-;;/m1../s1", "smiles": "COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1" }, { "compound_id": 2123346, "pref_name": "CEFAMANDOLE NAFATE", "inchikey": "RRJHESVQVSRQEX-SUYBPPKGSA-N", "inchi": "InChI=1S/C19H18N6O6S2/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30)/t12-,14-,17-/m1/s1", "smiles": "Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](OC=O)c3ccccc3)[C@H]2SC1" }, { "compound_id": 2122976, "pref_name": "AMINOLEVULINIC ACID HYDROCHLORIDE", "inchikey": "ZLHFONARZHCSET-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NO3.ClH/c6-3-4(7)1-2-5(8)9;/h1-3,6H2,(H,8,9);1H", "smiles": "Cl.NCC(=O)CCC(=O)O" }, { "compound_id": 2128512, "pref_name": "TP-271", "inchikey": "IXMIZHVJXGKPJI-HMFHYXQTSA-N", "inchi": "InChI=1S/C27H31FN4O8/c1-31(2)19-12-8-10-7-11-13(28)9-14(30-26(39)15-5-4-6-32(15)3)20(33)17(11)21(34)16(10)23(36)27(12,40)24(37)18(22(19)35)25(29)38/h9-10,12,15,19,33,35-36,40H,4-8H2,1-3H3,(H2,29,38)(H,30,39)/t10-,12-,15-,19-,27-/m0/s1", "smiles": "CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)[C@@H]5CCCN5C)cc(F)c4C[C@H]3C[C@@H]12" }, { "compound_id": 2128250, "pref_name": "SOLITHROMYCIN", "inchikey": "IXXFZUPTQVDPPK-ZAWHAJPISA-N", "inchi": "InChI=1S/C43H65FN6O10/c1-12-32-43(8)35(50(40(55)60-43)19-14-13-18-49-23-30(46-47-49)28-16-15-17-29(45)21-28)26(4)33(51)24(2)22-41(6,56-11)37(27(5)36(53)42(7,44)39(54)58-32)59-38-34(52)31(48(9)10)20-25(3)57-38/h15-17,21,23-27,31-32,34-35,37-38,52H,12-14,18-20,22,45H2,1-11H3/t24-,25-,26+,27+,31+,32-,34-,35-,37-,38+,41-,42+,43-/m1/s1", "smiles": "CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C" }, { "compound_id": 2319452, "pref_name": "PHENINDAMINE TARTRATE", "inchikey": "WFXURHIXPXVPGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N.C4H6O6/c1-20-12-11-16-15-9-5-6-10-17(15)19(18(16)13-20)14-7-3-2-4-8-14;5-1(3(7)8)2(6)4(9)10/h2-10,19H,11-13H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)", "smiles": "CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12.O=C(O)C(O)C(O)C(=O)O" }, { "compound_id": 2319875, "pref_name": "PROPICILLIN", "inchikey": "HOCWPKXKMNXINF-XQERAMJGSA-N", "inchi": "InChI=1S/C18H22N2O5S/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24)/t11?,12-,13+,16-/m1/s1", "smiles": "CCC(Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12" }, { "compound_id": 2125142, "pref_name": "RESERPINE", "inchikey": "QEVHRUUCFGRFIF-MDEJGZGSSA-N", "inchi": "InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1", "smiles": "COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC" }, { "compound_id": 2324561, "pref_name": "SNDX-5613 FREE BASE", "inchikey": "FRVSRBKUQZKTOW-YOCNBXQISA-N", "inchi": "InChI=1S/C32H47FN6O4S/c1-5-39(23(3)4)31(40)27-17-25(33)9-12-28(27)43-29-18-34-22-35-30(29)38-20-32(21-38)13-15-37(16-14-32)19-24-7-10-26(11-8-24)36-44(41,42)6-2/h9,12,17-18,22-24,26,36H,5-8,10-11,13-16,19-21H2,1-4H3/t24-,26-", "smiles": "CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@H]3CC[C@H](NS(=O)(=O)CC)CC3)CC2)C1)C(C)C" }, { "compound_id": 2123326, "pref_name": "CARBIDOPA", "inchikey": "QTAOMKOIBXZKND-PPHPATTJSA-N", "inchi": "InChI=1S/C10H14N2O4.H2O/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6;/h2-4,12-14H,5,11H2,1H3,(H,15,16);1H2/t10-;/m0./s1", "smiles": "C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O.O" }, { "compound_id": 2138093, "pref_name": "COTININE-N-OXIDE", "inchikey": "CIPULDKLIIVIER-VIFPVBQESA-N", "inchi": "InChI=1S/C10H12N2O2/c1-11-9(4-5-10(11)13)8-3-2-6-12(14)7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1", "smiles": "CN1C(=O)CC[C@H]1c1ccc[n+]([O-])c1" }, { "compound_id": 2127405, "pref_name": "MK-5108", "inchikey": "LCVIRAZGMYMNNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27)", "smiles": "O=C(O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(Cl)c2F)CC1" }, { "compound_id": 2320408, "pref_name": "IODIPAMIDE", "inchikey": "FFINMCNLQNTKLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14I6N2O6/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34)", "smiles": "O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I" }, { "compound_id": 2126368, "pref_name": "CYPROTERONE ACETATE", "inchikey": "UWFYSQMTEOIJJG-FDTZYFLXSA-N", "inchi": "InChI=1S/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3/t14-,15+,16-,17-,18-,22-,23-,24-/m0/s1", "smiles": "CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C" }, { "compound_id": 2125974, "pref_name": "BEVIRIMAT DIMEGLUMINE", "inchikey": "TXIOIJSYWOLKNU-FLQODOFBSA-N", "inchi": "InChI=1S/C36H56O6.2C7H17NO5/c1-21(2)22-12-17-36(30(40)41)19-18-34(8)23(28(22)36)10-11-25-33(7)15-14-26(42-27(37)20-31(3,4)29(38)39)32(5,6)24(33)13-16-35(25,34)9;2*1-8-2-4(10)6(12)7(13)5(11)3-9/h22-26,28H,1,10-20H2,2-9H3,(H,38,39)(H,40,41);2*4-13H,2-3H2,1H3/t22-,23+,24-,25+,26-,28+,33-,34+,35+,36-;2*4-,5+,6+,7+/m000/s1", "smiles": "C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO" }, { "compound_id": 2127246, "pref_name": "LOSARTAN", "inchikey": "PSIFNNKUMBGKDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)", "smiles": "CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1" }, { "compound_id": 2138019, "pref_name": "INFERRED METABOLITE 1", "inchikey": "DPVAHVQLBOHLGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24FN3O4S/c1-14-29-21(23(35-14)15-8-10-16(27)11-9-15)25(32)30-12-3-2-5-17(30)13-28-24(31)18-6-4-7-19-20(18)22-26(33-19)34-22/h4,6-11,17,22,26H,2-3,5,12-13H2,1H3,(H,28,31)", "smiles": "Cc1nc(C(=O)N2CCCCC2CNC(=O)c2cccc3c2C2OC2O3)c(-c2ccc(F)cc2)s1" }, { "compound_id": 2324701, "pref_name": "PAT-1251", "inchikey": "ODGXXYXJORZPHE-ZIAGYGMSSA-N", "inchi": "InChI=1S/C18H17F4N3O3/c19-13-8-25(9-14(13)26)17(27)11-2-1-3-12(6-11)28-16-5-10(7-23)4-15(24-16)18(20,21)22/h1-6,13-14,26H,7-9,23H2/t13-,14-/m1/s1", "smiles": "NCc1cc(Oc2cccc(C(=O)N3C[C@@H](O)[C@H](F)C3)c2)nc(C(F)(F)F)c1" }, { "compound_id": 2138246, "pref_name": "ISONICOTINYL GLYCINE", "inchikey": "HKCLSDCBERVTCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-1-3-9-4-2-6/h1-4H,5H2,(H,10,13)(H,11,12)", "smiles": "O=C(O)CNC(=O)c1ccncc1" }, { "compound_id": 2319849, "pref_name": "PAEONIFLORIN", "inchikey": "YKRGDOXKVOZESV-QYDSDWLYSA-N", "inchi": "InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13+,14-,15+,16-,18+,19-,20+,21+,22-,23-/m1/s1", "smiles": "C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@@H]3C[C@@]21O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" }, { "compound_id": 2138265, "pref_name": "CALCITROIC ACID", "inchikey": "MBLYZRMZFUWLOZ-ZTIKAOTBSA-N", "inchi": "InChI=1S/C23H34O4/c1-14(11-22(26)27)19-8-9-20-16(5-4-10-23(19,20)3)6-7-17-12-18(24)13-21(25)15(17)2/h6-7,14,18-21,24-25H,2,4-5,8-13H2,1,3H3,(H,26,27)/b16-6+,17-7-/t14-,18-,19-,20+,21+,23-/m1/s1", "smiles": "C=C1/C(=C\\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC(=O)O)C[C@@H](O)C[C@@H]1O" }, { "compound_id": 2124652, "pref_name": "METHYPRYLON", "inchikey": "SIDLZWOQUZRBRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17NO2/c1-4-10(5-2)8(12)7(3)6-11-9(10)13/h7H,4-6H2,1-3H3,(H,11,13)", "smiles": "CCC1(CC)C(=O)NCC(C)C1=O" }, { "compound_id": 2124623, "pref_name": "METHIMAZOLE", "inchikey": "PMRYVIKBURPHAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)", "smiles": "Cn1cc[nH]c1=S" }, { "compound_id": 2324332, "pref_name": "ILEPATRIL", "inchikey": "FXKFFTMLFPWYFH-RDGPPVDQSA-N", "inchi": "InChI=1S/C22H28N2O5S/c1-12(2)19(30-13(3)25)20(26)23-16-11-14-7-4-5-8-15(14)17-9-6-10-18(22(28)29)24(17)21(16)27/h4-5,7-8,12,16-19H,6,9-11H2,1-3H3,(H,23,26)(H,28,29)/t16-,17+,18-,19-/m0/s1", "smiles": "CC(=O)S[C@H](C(=O)N[C@H]1Cc2ccccc2[C@H]2CCC[C@@H](C(=O)O)N2C1=O)C(C)C" }, { "compound_id": 2319496, "pref_name": "IBOGAINE", "inchikey": "HSIBGVUMFOSJPD-NXWOVTFFSA-N", "inchi": "InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13-,17-,20-/m0/s1", "smiles": "CC[C@H]1C[C@H]2C[C@H]3c4[nH]c5ccc(OC)cc5c4CCN(C2)[C@@H]13" }, { "compound_id": 2324844, "pref_name": "NV-5138", "inchikey": "HRFIMCJTDKEPPV-BYPYZUCNSA-N", "inchi": "InChI=1S/C7H13F2NO2/c1-7(2,6(8)9)3-4(10)5(11)12/h4,6H,3,10H2,1-2H3,(H,11,12)/t4-/m0/s1", "smiles": "CC(C)(C[C@H](N)C(=O)O)C(F)F" }, { "compound_id": 2318639, "pref_name": "ALCLOFENAC", "inchikey": "ARHWPKZXBHOEEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h2-4,6H,1,5,7H2,(H,13,14)", "smiles": "C=CCOc1ccc(CC(=O)O)cc1Cl" }, { "compound_id": 2137860, "pref_name": "FENOFIBRYL GLUCURONIDE", "inchikey": "BHOJZVSZYFTIOZ-DAZJWRSOSA-N", "inchi": "InChI=1S/C23H23ClO10/c1-23(2,22(31)33-21-18(28)16(26)17(27)19(32-21)20(29)30)34-14-9-5-12(6-10-14)15(25)11-3-7-13(24)8-4-11/h3-10,16-19,21,26-28H,1-2H3,(H,29,30)/t16-,17-,18+,19-,21?/m0/s1", "smiles": "CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O" }, { "compound_id": 2137821, "pref_name": "REDUCED HALOPERIDOL", "inchikey": "WNZBBTJFOIOEMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,20,25-26H,1-2,11-15H2", "smiles": "OC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1" }, { "compound_id": 2138355, "pref_name": "INFERRED METABOLITE 2", "inchikey": "CCMPYQFRMCWPRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26FN3O4S/c1-16-29-23(24(35-16)17-8-10-18(27)11-9-17)26(34)30-13-3-2-5-19(30)15-28-25(33)21-6-4-7-22(32)20(21)12-14-31/h4,6-11,14,19,32H,2-3,5,12-13,15H2,1H3,(H,28,33)", "smiles": "Cc1nc(C(=O)N2CCCCC2CNC(=O)c2cccc(O)c2CC=O)c(-c2ccc(F)cc2)s1" }, { "compound_id": 2324955, "pref_name": "TILPISERTIB", "inchikey": "VFGSKBLZRDRHOI-ZAGPDIDGSA-N", "inchi": "InChI=1S/C33H33ClN8O/c1-32(2,3)18-37-28-20(15-35)16-36-29-25(28)10-21(11-26(29)34)38-30(27-17-42(40-39-27)33-12-19(13-33)14-33)23-6-5-7-24-22(23)8-9-41(4)31(24)43/h5-11,16-17,19,30,38H,12-14,18H2,1-4H3,(H,36,37)/t19?,30-,33?/m0/s1", "smiles": "Cn1ccc2c([C@H](Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)c3cn(C45CC(C4)C5)nn3)cccc2c1=O" }, { "compound_id": 2319575, "pref_name": "SODIUM GLUCONATE", "inchikey": "MSXHSNHNTORCAW-GGLLEASOSA-M", "inchi": "InChI=1S/C6H10O7.Na/c7-1-2(8)4(5(10)11)13-6(12)3(1)9;/h1-4,6-9,12H,(H,10,11);/q;+1/p-1/t1-,2-,3+,4-,6-;/m0./s1", "smiles": "O=C([O-])[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O.[Na+]" }, { "compound_id": 2321753, "pref_name": "CIMETROPIUM", "inchikey": "QVVOZYKELHAIPX-WVHCHWADSA-N", "inchi": "InChI=1S/C21H28NO4/c1-22(11-13-7-8-13)17-9-15(10-18(22)20-19(17)26-20)25-21(24)16(12-23)14-5-3-2-4-6-14/h2-6,13,15-20,23H,7-12H2,1H3/q+1/t15-,16-,17-,18+,19-,20+,22?/m1/s1", "smiles": "C[N+]1(CC2CC2)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21" }, { "compound_id": 2321727, "pref_name": "MAGNESIUM VALPROATE", "inchikey": "LKLLHOIUJVEAGU-UHFFFAOYSA-L", "inchi": "InChI=1S/2C8H16O2.Mg/c2*1-3-5-7(6-4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2", "smiles": "CCCC(CCC)C(=O)[O-].CCCC(CCC)C(=O)[O-].[Mg+2]" }, { "compound_id": 2318931, "pref_name": "TEMAFLOXACIN", "inchikey": "QKDHBVNJCZBTMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18F3N3O3/c1-11-9-26(5-4-25-11)19-8-18-13(7-16(19)24)20(28)14(21(29)30)10-27(18)17-3-2-12(22)6-15(17)23/h2-3,6-8,10-11,25H,4-5,9H2,1H3,(H,29,30)", "smiles": "CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1" }, { "compound_id": 2128256, "pref_name": "SORBINIL", "inchikey": "LXANPKRCLVQAOG-NSHDSACASA-N", "inchi": "InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1", "smiles": "O=C1NC(=O)[C@@]2(CCOc3ccc(F)cc32)N1" }, { "compound_id": 2322228, "pref_name": "NM-404 I-124", "inchikey": "ZOAIEFWMQLYMTF-PEHXSSJGSA-N", "inchi": "InChI=1S/C29H53INO4P/c1-31(2,3)25-27-35-36(32,33)34-26-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-28-21-23-29(30)24-22-28/h21-24H,4-20,25-27H2,1-3H3/i30-3", "smiles": "C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCCCCCc1ccc([124I])cc1" }, { "compound_id": 2126628, "pref_name": "ERITORAN", "inchikey": "BPSMYQFMCXXNPC-MFCPCZTFSA-N", "inchi": "InChI=1S/C66H126N2O19P2/c1-7-11-15-19-22-25-26-27-28-29-30-32-34-38-42-46-57(70)67-60-64(82-49-47-54(80-6)45-41-36-18-14-10-4)62(86-88(73,74)75)56(51-79-5)85-65(60)83-52-55-61(72)63(81-48-43-39-35-24-21-17-13-9-3)59(66(84-55)87-89(76,77)78)68-58(71)50-53(69)44-40-37-33-31-23-20-16-12-8-2/h25-26,54-56,59-66,72H,7-24,27-52H2,1-6H3,(H,67,70)(H,68,71)(H2,73,74,75)(H2,76,77,78)/b26-25-/t54-,55-,56-,59-,60-,61-,62-,63-,64-,65-,66-/m1/s1", "smiles": "CCCCCC/C=C\\CCCCCCCCCC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](NC(=O)CC(=O)CCCCCCCCCCC)[C@@H](OCCCCCCCCCC)[C@@H]2O)O[C@H](COC)[C@@H](OP(=O)(O)O)[C@@H]1OCC[C@@H](CCCCCCC)OC" }, { "compound_id": 2123422, "pref_name": "CHLOROTRIANISENE", "inchikey": "BFPSDSIWYFKGBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21ClO3/c1-25-19-10-4-16(5-11-19)22(17-6-12-20(26-2)13-7-17)23(24)18-8-14-21(27-3)15-9-18/h4-15H,1-3H3", "smiles": "COc1ccc(C(Cl)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1" }, { "compound_id": 2123254, "pref_name": "BUPROPION HYDROBROMIDE", "inchikey": "WSTCENNATOVXKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18ClNO.BrH/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10;/h5-9,15H,1-4H3;1H", "smiles": "Br.CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1" }, { "compound_id": 2123606, "pref_name": "DEFERASIROX", "inchikey": "BOFQWVMAQOTZIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)", "smiles": "O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1" }, { "compound_id": 2122882, "pref_name": "ADAPALENE", "inchikey": "LZCDAPDGXCYOEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H28O3/c1-31-26-7-6-23(21-2-3-22-12-24(27(29)30)5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,29,30)", "smiles": "COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2" }, { "compound_id": 2128468, "pref_name": "TILUDRONIC ACID", "inchikey": "DKJJVAGXPKPDRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9ClO6P2S/c8-5-1-3-6(4-2-5)17-7(15(9,10)11)16(12,13)14/h1-4,7H,(H2,9,10,11)(H2,12,13,14)", "smiles": "O=P(O)(O)C(Sc1ccc(Cl)cc1)P(=O)(O)O" }, { "compound_id": 2125676, "pref_name": "ACAMPROSATE", "inchikey": "AFCGFAGUEYAMAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)", "smiles": "CC(=O)NCCCS(=O)(=O)O" }, { "compound_id": 2320920, "pref_name": "TOREFORANT", "inchikey": "FCRFVPZAXGJLPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H32N6/c1-15-12-16(2)21-20(13-15)27-22(28-21)19-14-25-23(26-17(19)3)24-9-5-6-18-7-10-29(4)11-8-18/h12-14,18H,5-11H2,1-4H3,(H,27,28)(H,24,25,26)", "smiles": "Cc1cc(C)c2nc(-c3cnc(NCCCC4CCN(C)CC4)nc3C)[nH]c2c1" }, { "compound_id": 2323925, "pref_name": "TILARGININE", "inchikey": "NTNWOCRCBQPEKQ-YFKPBYRVSA-N", "inchi": "InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1", "smiles": "CNC(=N)NCCC[C@H](N)C(=O)O" }, { "compound_id": 2320154, "pref_name": "IMARIKIREN", "inchikey": "RHIBAIKQWJNESW-YADHBBJMSA-N", "inchi": "InChI=1S/C27H41N5O4/c1-20(2)19-32(22-16-21(17-28-18-22)26(33)30-11-14-36-15-12-30)27(34)25-29-23-8-4-5-9-24(23)31(25)10-6-7-13-35-3/h4-5,8-9,20-22,28H,6-7,10-19H2,1-3H3/t21-,22+/m1/s1", "smiles": "COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nc2ccccc21" }, { "compound_id": 2125700, "pref_name": "ADIPIPLON", "inchikey": "UAMAIHOEGLEXSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18FN7/c1-3-5-13-15(22-11-26-17(13)23-12(2)24-26)10-25-9-8-21-18(25)16-14(19)6-4-7-20-16/h4,6-9,11H,3,5,10H2,1-2H3", "smiles": "CCCc1c(Cn2ccnc2-c2ncccc2F)ncn2nc(C)nc12" }, { "compound_id": 2320009, "pref_name": "ABAMETAPIR", "inchikey": "PTRATZCAGVBFIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2/c1-9-3-5-11(13-7-9)12-6-4-10(2)8-14-12/h3-8H,1-2H3", "smiles": "Cc1ccc(-c2ccc(C)cn2)nc1" }, { "compound_id": 2123631, "pref_name": "DESOXIMETASONE", "inchikey": "VWVSBHGCDBMOOT-IIEHVVJPSA-N", "inchi": "InChI=1S/C22H29FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,12,15-16,18-19,24,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18+,19-,20+,21+,22+/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO" }, { "compound_id": 2320917, "pref_name": "PRATOSARTAN", "inchikey": "KCTFTBCZZUBAKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26N6O/c1-2-7-23-26-21-10-5-6-11-22(32)24(21)31(23)16-17-12-14-18(15-13-17)19-8-3-4-9-20(19)25-27-29-30-28-25/h3-4,8-9,12-15H,2,5-7,10-11,16H2,1H3,(H,27,28,29,30)", "smiles": "CCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C(=O)CCCC2" }, { "compound_id": 2124742, "pref_name": "NATAMYCIN", "inchikey": "NCXMLFZGDNKEPB-FFPOYIOWSA-N", "inchi": "InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,32+,33-/m1/s1", "smiles": "C[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@H]3O[C@@H]3/C=C/C(=O)O1)C[C@H](O)[C@H]2C(=O)O" }, { "compound_id": 2324115, "pref_name": "TRAMETINIB DIMETHYL SULFOXIDE", "inchikey": "OQUFJVRYDFIQBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H23FIN5O4.C2H6OS/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34;1-4(2)3/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34);1-2H3", "smiles": "CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1.C[S+](C)[O-]" }, { "compound_id": 2123724, "pref_name": "DIPHENYLPYRALINE HYDROCHLORIDE", "inchikey": "LPRLDRXGWKXRMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23NO.ClH/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17;/h2-11,18-19H,12-15H2,1H3;1H", "smiles": "CN1CCC(OC(c2ccccc2)c2ccccc2)CC1.Cl" }, { "compound_id": 2138144, "pref_name": "VINCRISTINE_M1", "inchikey": "GHCGXAFOOQYBDC-QPSORRKESA-N", "inchi": "InChI=1S/C45H54N4O10/c1-7-28(52)20-27-23-44(40(53)57-5,36-30(14-17-46-24-27)29-12-9-10-13-33(29)47-36)32-21-31-34(22-35(32)56-4)49(25-50)38-43(31)16-19-48-18-11-15-42(8-2,37(43)48)39(59-26(3)51)45(38,55)41(54)58-6/h9-13,15,21-22,25,27,37-39,46-47,55H,7-8,14,16-20,23-24H2,1-6H3/t27-,37+,38-,39-,42-,43-,44+,45+/m1/s1", "smiles": "CCC(=O)C[C@H]1CNCCc2c([nH]c3ccccc23)[C@@](C(=O)OC)(c2cc3c(cc2OC)N(C=O)[C@H]2[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]32[C@@H]54)C1" }, { "compound_id": 2137719, "pref_name": "((S)-1-{(1S,2S)-1-BENZYL-2-HYDROXY-3-[N'-((S)-2-METHOXYCARBONYLAMINO-3,3-DIMETHYL-BUTYRYL)-N-(4-PYRIDIN-2-YL-BENZYL)-HYDRAZINO]-PROPYLCARBAMOYL}-3-HYDROXY-2-HYDROXYMETHYL-2-METHYL-PROPYL)-CARBAMIC ACID METHYL ESTER", "inchikey": "LVOLKWCMALJDSO-GASGPIRDSA-N", "inchi": "InChI=1S/C38H52N6O9/c1-37(2,3)31(41-35(50)52-5)34(49)43-44(21-26-15-17-27(18-16-26)28-14-10-11-19-39-28)22-30(47)29(20-25-12-8-7-9-13-25)40-33(48)32(42-36(51)53-6)38(4,23-45)24-46/h7-19,29-32,45-47H,20-24H2,1-6H3,(H,40,48)(H,41,50)(H,42,51)(H,43,49)/t29-,30-,31+,32+/m0/s1", "smiles": "COC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)(CO)CO)C(C)(C)C" }, { "compound_id": 2124223, "pref_name": "HYDROXYAMPHETAMINE HYDROBROMIDE", "inchikey": "RZCJLMTXBMNRAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO.BrH/c1-7(10)6-8-2-4-9(11)5-3-8;/h2-5,7,11H,6,10H2,1H3;1H", "smiles": "Br.CC(N)Cc1ccc(O)cc1" }, { "compound_id": 2324961, "pref_name": "SB-756050", "inchikey": "GJUFPAZNBPFNRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28N2O8S2/c1-28-18-8-6-16(14-20(18)30-3)32(24,25)22-10-5-11-23(13-12-22)33(26,27)17-7-9-19(29-2)21(15-17)31-4/h6-9,14-15H,5,10-13H2,1-4H3", "smiles": "COc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1OC" }, { "compound_id": 2321144, "pref_name": "MARVELON", "inchikey": "MXBCYQUALCBQIJ-RYVPXURESA-N", "inchi": "InChI=1S/C22H30O.C20H24O2/c1-4-21-14-15(3)20-17-9-7-6-8-16(17)10-11-18(20)19(21)12-13-22(21,23)5-2;1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h2,8,17-20,23H,3-4,6-7,9-14H2,1H3;1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t17-,18-,19-,20+,21-,22-;16-,17-,18+,19+,20+/m01/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3C(=C)C[C@@]21CC.C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C" }, { "compound_id": 2125795, "pref_name": "ANAMORELIN", "inchikey": "VQPFSIRUEPQQPP-MXBOTTGLSA-N", "inchi": "InChI=1S/C31H42N6O3/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39)/t26-,31-/m1/s1", "smiles": "CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1" }, { "compound_id": 2320836, "pref_name": "DIMETHYLAMINOETHANOL", "inchikey": "UEEJHVSXFDXPFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3", "smiles": "CN(C)CCO" }, { "compound_id": 2137688, "pref_name": "2-(4-(4-FLUORO-2-METHYL-1H-INDOL-5-YLOXY)-5-METHYLPYRROLO[1,2-F][1,2,4]TRIAZIN-6-YLOXY)ACETIC ACID", "inchikey": "IMSSWPIYKUYCCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15FN4O4/c1-9-5-11-12(22-9)3-4-13(16(11)19)27-18-17-10(2)14(26-7-15(24)25)6-23(17)21-8-20-18/h3-6,8,22H,7H2,1-2H3,(H,24,25)", "smiles": "Cc1cc2c(F)c(Oc3ncnn4cc(OCC(=O)O)c(C)c34)ccc2[nH]1" }, { "compound_id": 2321277, "pref_name": "BENTAMAPIMOD", "inchikey": "XCPPIJCBCWUBNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23N5O2S/c26-15-20(24-28-22-3-1-2-4-23(22)33-24)21-9-10-27-25(29-21)32-17-19-7-5-18(6-8-19)16-30-11-13-31-14-12-30/h1-10,20H,11-14,16-17H2", "smiles": "N#CC(c1ccnc(OCc2ccc(CN3CCOCC3)cc2)n1)c1nc2ccccc2s1" }, { "compound_id": 2320421, "pref_name": "VALEMETOSTAT", "inchikey": "SSDRNUPMYCFXGM-UYPAYLBCSA-N", "inchi": "InChI=1S/C26H34ClN3O4/c1-14-11-15(2)29-25(32)20(14)13-28-24(31)19-12-21(27)23-22(16(19)3)33-26(4,34-23)17-7-9-18(10-8-17)30(5)6/h11-12,17-18H,7-10,13H2,1-6H3,(H,28,31)(H,29,32)/t17-,18-,26-/m1/s1", "smiles": "Cc1cc(C)c(CNC(=O)c2cc(Cl)c3c(c2C)O[C@@](C)([C@H]2CC[C@H](N(C)C)CC2)O3)c(=O)[nH]1" }, { "compound_id": 2128550, "pref_name": "TRIMEGESTONE", "inchikey": "JUNDJWOLDSCTFK-MTZCLOFQSA-N", "inchi": "InChI=1S/C22H30O3/c1-13(23)20(25)22(3)11-9-19-18-6-4-14-12-15(24)5-7-16(14)17(18)8-10-21(19,22)2/h12-13,18-19,23H,4-11H2,1-3H3/t13-,18+,19-,21-,22+/m0/s1", "smiles": "C[C@H](O)C(=O)[C@@]1(C)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CC[C@@]21C" }, { "compound_id": 2125421, "pref_name": "TERBUTALINE SULFATE", "inchikey": "KFVSLSTULZVNPG-UHFFFAOYSA-N", "inchi": "InChI=1S/2C12H19NO3.H2O4S/c2*1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8;1-5(2,3)4/h2*4-6,11,13-16H,7H2,1-3H3;(H2,1,2,3,4)", "smiles": "CC(C)(C)NCC(O)c1cc(O)cc(O)c1.CC(C)(C)NCC(O)c1cc(O)cc(O)c1.O=S(=O)(O)O" }, { "compound_id": 2127409, "pref_name": "MK-8245", "inchikey": "UJEAABFSXKCSGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16BrFN6O4/c18-12-2-1-10(19)7-13(12)28-11-3-5-24(6-4-11)15-8-14(29-22-15)17-20-23-25(21-17)9-16(26)27/h1-2,7-8,11H,3-6,9H2,(H,26,27)", "smiles": "O=C(O)Cn1nnc(-c2cc(N3CCC(Oc4cc(F)ccc4Br)CC3)no2)n1" }, { "compound_id": 2125262, "pref_name": "SODIUM MONOFLUOROPHOSPHATE", "inchikey": "BFDWBSRJQZPEEB-UHFFFAOYSA-L", "inchi": "InChI=1S/FH2O3P.2Na/c1-5(2,3)4;;/h(H2,2,3,4);;/q;2*+1/p-2", "smiles": "O=P([O-])([O-])F.[Na+].[Na+]" }, { "compound_id": 2126511, "pref_name": "DOVITINIB LACTATE", "inchikey": "QDPVYZNVVQQULH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21FN6O.C3H6O3.H2O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29;1-2(4)3(5)6;/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29);2,4H,1H3,(H,5,6);1H2", "smiles": "CC(O)C(=O)O.CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1.O" }, { "compound_id": 2123355, "pref_name": "CEFOPERAZONE SODIUM", "inchikey": "NCFTXMQPRQZFMZ-WERGMSTESA-M", "inchi": "InChI=1S/C25H27N9O8S2.Na/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2;/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41);/q;+1/p-1/t15-,16-,22-;/m1./s1", "smiles": "CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O.[Na+]" }, { "compound_id": 2123117, "pref_name": "AZATHIOPRINE SODIUM", "inchikey": "WISNYKIQFMKSDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6N7O2S.Na/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8;/h2-4H,1H3;/q-1;+1", "smiles": "Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[n-]c12.[Na+]" }, { "compound_id": 2123116, "pref_name": "AZATHIOPRINE", "inchikey": "LMEKQMALGUDUQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)", "smiles": "Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12" }, { "compound_id": 2124397, "pref_name": "IVERMECTIN", "inchikey": "SPBDXSGPUHCETR-JFUDTMANSA-N", "inchi": "InChI=1S/C48H74O14.C47H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38;1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3;11-14,18,24-25,27,29-30,32-44,48-49,51H,15-17,19-23H2,1-10H3/b13-12+,27-15+,32-14+;12-11+,26-14+,31-13+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+;25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m00/s1", "smiles": "CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2.CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3/C(C)=C/C[C@@H]4C[C@@H](C[C@]5(CC[C@H](C)[C@@H](C(C)C)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OC/C(=C\\C=C\\[C@@H]3C)[C@@]45O)C[C@@H]2OC)O[C@@H](C)[C@@H]1O" }, { "compound_id": 2127486, "pref_name": "NARATRIPTAN", "inchikey": "AMKVXSZCKVJAGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3", "smiles": "CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1" }, { "compound_id": 2127097, "pref_name": "KETANSERIN", "inchikey": "FPCCSQOGAWCVBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)", "smiles": "O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1" }, { "compound_id": 2124781, "pref_name": "NITROFURANTOIN", "inchikey": "NXFQHRVNIOXGAQ-YCRREMRBSA-N", "inchi": "InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/b9-3+", "smiles": "O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1" }, { "compound_id": 2127946, "pref_name": "PSORALEN", "inchikey": "ZCCUUQDIBDJBTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H", "smiles": "O=c1ccc2cc3ccoc3cc2o1" }, { "compound_id": 2127238, "pref_name": "LONIDAMINE", "inchikey": "WDRYRZXSPDWGEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10Cl2N2O2/c16-10-6-5-9(12(17)7-10)8-19-13-4-2-1-3-11(13)14(18-19)15(20)21/h1-7H,8H2,(H,20,21)", "smiles": "O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12" }, { "compound_id": 2319545, "pref_name": "ERGOLOID", "inchikey": "ZQLJWTRXKINMIN-BEJKIDSHSA-N", "inchi": "InChI=1S/C35H41N5O5.2C32H43N5O5.C31H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34;1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20;1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20;1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41);6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38);7,9-10,15,17-18,20,22,24-25,27,33,41H,6,8,11-14,16H2,1-5H3,(H,34,38);6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37)/t23-,25-,27-,28+,29+,34-,35+;20-,22-,24-,25+,26+,31-,32+;18?,20-,22-,24-,25+,27+,31-,32+;19-,21-,23-,24+,26+,30-,31+/m1111/s1", "smiles": "CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O.CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CCC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12" }, { "compound_id": 2128081, "pref_name": "ROLOFYLLINE", "inchikey": "PJBFVWGQFLYWCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)", "smiles": "CCCn1c(=O)c2nc(C34CC5CC(CC3C5)C4)[nH]c2n(CCC)c1=O" }, { "compound_id": 2324231, "pref_name": "ENSARTINIB", "inchikey": "GLYMPHUVMRFTFV-QLFBSQMISA-N", "inchi": "InChI=1S/C26H27Cl2FN6O3/c1-13-11-35(12-14(2)31-13)26(37)16-4-6-17(7-5-16)32-25(36)20-10-21(24(30)34-33-20)38-15(3)22-18(27)8-9-19(29)23(22)28/h4-10,13-15,31H,11-12H2,1-3H3,(H2,30,34)(H,32,36)/t13-,14+,15-/m1/s1", "smiles": "C[C@H]1CN(C(=O)c2ccc(NC(=O)c3cc(O[C@H](C)c4c(Cl)ccc(F)c4Cl)c(N)nn3)cc2)C[C@@H](C)N1" }, { "compound_id": 2124935, "pref_name": "PENTAZOCINE LACTATE", "inchikey": "QNLDTXPVZPRSAM-DTOXXUQYSA-N", "inchi": "InChI=1S/C19H27NO.C3H6O3/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19;1-2(4)3(5)6/h5-7,12,14,18,21H,8-11H2,1-4H3;2,4H,1H3,(H,5,6)/t14-,18+,19+;/m0./s1", "smiles": "CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C.CC(O)C(=O)O" }, { "compound_id": 2124404, "pref_name": "KETOCONAZOLE", "inchikey": "XMAYWYJOQHXEEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3", "smiles": "CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1" }, { "compound_id": 2319248, "pref_name": "PHENOTHRIN", "inchikey": "SBNFWQZLDJGRLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3", "smiles": "CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C" }, { "compound_id": 2319606, "pref_name": "DASOLAMPANEL", "inchikey": "LAKQPSQCICNZII-NOHGZBONSA-N", "inchi": "InChI=1S/C17H20ClN5O3/c18-12-2-1-3-14(15(12)16-20-22-23-21-16)26-11-5-4-9-8-19-13(17(24)25)7-10(9)6-11/h1-3,9-11,13,19H,4-8H2,(H,24,25)(H,20,21,22,23)/t9-,10+,11-,13-/m0/s1", "smiles": "O=C(O)[C@@H]1C[C@H]2C[C@@H](Oc3cccc(Cl)c3-c3nnn[nH]3)CC[C@H]2CN1" }, { "compound_id": 2126845, "pref_name": "GIMATECAN", "inchikey": "UIVFUQKYVFCEKJ-OPTOVBNMSA-N", "inchi": "InChI=1S/C25H25N3O5/c1-5-25(31)18-10-20-21-16(12-28(20)22(29)17(18)13-32-23(25)30)15(11-26-33-24(2,3)4)14-8-6-7-9-19(14)27-21/h6-11,31H,5,12-13H2,1-4H3/b26-11+/t25-/m0/s1", "smiles": "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OC(C)(C)C" }, { "compound_id": 2128481, "pref_name": "TIROFIBAN", "inchikey": "COKMIXFXJJXBQG-NRFANRHFSA-N", "inchi": "InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1", "smiles": "CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O" }, { "compound_id": 2319260, "pref_name": "AZD-1656", "inchikey": "FJEJHJINOKKDCW-INIZCTEOSA-N", "inchi": "InChI=1S/C24H26N6O5/c1-15-10-27-21(12-25-15)29-23(31)17-7-18(34-16(2)14-33-3)9-19(8-17)35-22-13-26-20(11-28-22)24(32)30-5-4-6-30/h7-13,16H,4-6,14H2,1-3H3,(H,27,29,31)/t16-/m0/s1", "smiles": "COC[C@H](C)Oc1cc(Oc2cnc(C(=O)N3CCC3)cn2)cc(C(=O)Nc2cnc(C)cn2)c1" }, { "compound_id": 2126229, "pref_name": "CHLORMADINONE ACETATE", "inchikey": "QMBJSIBWORFWQT-DFXBJWIESA-N", "inchi": "InChI=1S/C23H29ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,16-18H,5-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1", "smiles": "CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C" }, { "compound_id": 2125518, "pref_name": "TRIAZOLAM", "inchikey": "JOFWLTCLBGQGBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3", "smiles": "Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2" }, { "compound_id": 2138235, "pref_name": "PENICILLAMINE DISULPHIDE", "inchikey": "POYPKGFSZHXASD-OLQVQODUSA-N", "inchi": "InChI=1S/C10H20N2O4S2/c1-9(2,5(11)7(13)14)17-18-10(3,4)6(12)8(15)16/h5-6H,11-12H2,1-4H3,(H,13,14)(H,15,16)/t5-,6+", "smiles": "CC(C)(SSC(C)(C)[C@H](N)C(=O)O)[C@@H](N)C(=O)O" }, { "compound_id": 2127888, "pref_name": "PPI-2458", "inchikey": "QBDVVYNLLXGUGN-XGTBZJOHSA-N", "inchi": "InChI=1S/C22H36N2O6/c1-12(2)7-8-15-21(5,30-15)18-17(27-6)14(9-10-22(18)11-28-22)29-20(26)24-16(13(3)4)19(23)25/h7,13-18H,8-11H2,1-6H3,(H2,23,25)(H,24,26)/t14-,15-,16-,17-,18-,21+,22+/m1/s1", "smiles": "CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)N[C@@H](C(N)=O)C(C)C)CO2" }, { "compound_id": 2127717, "pref_name": "PEGAMOTECAN", "inchikey": "DZNNFZGDBUXWMV-ZUWDIFAMSA-N", "inchi": "InChI=1S/C52H48N6O14/c1-5-51(35-19-39-43-31(17-29-11-7-9-13-37(29)55-43)21-57(39)45(61)33(35)23-69-49(51)65)71-47(63)27(3)53-41(59)25-67-15-16-68-26-42(60)54-28(4)48(64)72-52(6-2)36-20-40-44-32(18-30-12-8-10-14-38(30)56-44)22-58(40)46(62)34(36)24-70-50(52)66/h7-14,17-20,27-28H,5-6,15-16,21-26H2,1-4H3,(H,53,59)(H,54,60)/t27-,28-,51-,52-/m0/s1", "smiles": "CC[C@@]1(OC(=O)[C@H](C)NC(=O)COCCOCC(=O)N[C@@H](C)C(=O)O[C@]2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3cc4ccccc4nc3-2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1" }, { "compound_id": 2126985, "pref_name": "ILS-920", "inchikey": "MEHAQNIQDYZFHE-KRWDJPGYSA-N", "inchi": "InChI=1S/C58H88N2O14/c1-34-26-44-22-23-46(60(74-44)42-16-12-11-13-17-42)35(2)28-38(5)52(63)54(71-10)53(64)39(6)29-36(3)49(62)33-50(37(4)30-41-20-24-48(61)51(31-41)70-9)72-57(67)47-18-14-15-25-59(47)56(66)55(65)58(68)40(7)19-21-43(73-58)32-45(27-34)69-8/h11-13,16-17,26,29,35-38,40-41,43-48,50-51,53-54,61,64,68H,14-15,18-25,27-28,30-33H2,1-10H3/b34-26-,39-29+/t35-,36+,37+,38+,40+,41-,43-,44+,45+,46-,47-,48+,50-,51+,53+,54-,58+/m0/s1", "smiles": "CO[C@@H]1C/C(C)=C\\[C@H]2CC[C@@H]([C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C/[C@@H](C)C(=O)C[C@@H]([C@H](C)C[C@@H]3CC[C@@H](O)[C@H](OC)C3)OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]3(O)O[C@@H](CC[C@H]3C)C1)N(c1ccccc1)O2" }, { "compound_id": 2128443, "pref_name": "TEZACITABINE", "inchikey": "GFFXZLZWLOBBLO-ASKVSEFXSA-N", "inchi": "InChI=1S/C10H12FN3O4/c11-3-5-8(16)6(4-15)18-9(5)14-2-1-7(12)13-10(14)17/h1-3,6,8-9,15-16H,4H2,(H2,12,13,17)/b5-3+/t6-,8+,9-/m1/s1", "smiles": "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)/C2=C\\F)c(=O)n1" }, { "compound_id": 2138175, "pref_name": "BENZYLPENICILLIN_M6", "inchikey": "PKQDPOZSOAILHJ-HBLHAUERSA-N", "inchi": "InChI=1S/C22H28N2O11S/c1-22(2)16(20(33)35-21-14(28)12(26)13(27)15(34-21)19(31)32)24-17(36-22)11(18(29)30)23-10(25)8-9-6-4-3-5-7-9/h3-7,11-17,21,24,26-28H,8H2,1-2H3,(H,23,25)(H,29,30)(H,31,32)/t11-,12-,13-,14+,15-,16-,17+,21+/m0/s1", "smiles": "CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)O)N[C@H]1C(=O)O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O" }, { "compound_id": 2321944, "pref_name": "LAPACHONE", "inchikey": "QZPQTZZNNJUOLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3", "smiles": "CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O" }, { "compound_id": 2324212, "pref_name": "SILVER DIAMMINE FLUORIDE", "inchikey": "FJKGRAZQBBWYLG-UHFFFAOYSA-M", "inchi": "InChI=1S/Ag.FH.2H3N/h;1H;2*1H3/q+1;;;/p-1", "smiles": "F[Ag].N.N" }, { "compound_id": 2138006, "pref_name": "4-CARBOXY PYRAZOLE", "inchikey": "IMBBXSASDSZJSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4N2O2/c7-4(8)3-1-5-6-2-3/h1-2H,(H,5,6)(H,7,8)", "smiles": "O=C(O)c1cn[nH]c1" }, { "compound_id": 2126942, "pref_name": "HYDROXYCHLOROQUINE", "inchikey": "XXSMGPRMXLTPCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)", "smiles": "CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12" }, { "compound_id": 2324241, "pref_name": "PROCALCITONIN", "inchikey": "CWCXERYKLSEGEZ-KDKHKZEGSA-N", "inchi": "InChI=1S/C153H228N40O47S3/c1-17-76(8)120(146(233)164-67-115(207)185-119(75(6)7)145(232)163-64-113(205)167-78(10)152(239)192-50-29-38-107(192)143(230)165-68-118(211)212)187-126(213)77(9)168-147(234)122(80(12)196)188-132(219)93(45-47-110(157)202)172-144(231)108-39-30-51-193(108)153(240)104(58-86-35-25-20-26-36-86)182-150(237)124(82(14)198)190-140(227)100(59-88-63-160-72-166-88)178-134(221)97(55-84-31-21-18-22-32-84)176-129(216)91(37-27-28-49-154)170-137(224)102(61-112(159)204)179-135(222)98(56-85-33-23-19-24-34-85)177-138(225)103(62-117(209)210)180-130(217)92(44-46-109(156)201)173-149(236)123(81(13)197)189-139(226)99(57-87-40-42-89(200)43-41-87)181-148(235)121(79(11)195)186-116(208)66-162-128(215)95(53-73(2)3)174-131(218)94(48-52-241-16)171-142(229)106-71-243-242-70-90(155)127(214)161-65-114(206)169-101(60-111(158)203)136(223)175-96(54-74(4)5)133(220)183-105(69-194)141(228)191-125(83(15)199)151(238)184-106/h18-26,31-36,40-43,63,72-83,90-108,119-125,194-200H,17,27-30,37-39,44-62,64-71,154-155H2,1-16H3,(H2,156,201)(H2,157,202)(H2,158,203)(H2,159,204)(H,160,166)(H,161,214)(H,162,215)(H,163,232)(H,164,233)(H,165,230)(H,167,205)(H,168,234)(H,169,206)(H,170,224)(H,171,229)(H,172,231)(H,173,236)(H,174,218)(H,175,223)(H,176,216)(H,177,225)(H,178,221)(H,179,222)(H,180,217)(H,181,235)(H,182,237)(H,183,220)(H,184,238)(H,185,207)(H,186,208)(H,187,213)(H,188,219)(H,189,226)(H,190,227)(H,191,228)(H,209,210)(H,211,212)/t76-,77-,78-,79+,80+,81+,82+,83+,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,119-,120-,121-,122-,123-,124-,125-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CSSC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)C(C)C" }, { "compound_id": 2123945, "pref_name": "ETOPOSIDE", "inchikey": "VJJPUSNTGOMMGY-MRVIYFEKSA-N", "inchi": "InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1", "smiles": 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2123384, "pref_name": "CEPHRADINE", "inchikey": "RDLPVSKMFDYCOR-UEKVPHQBSA-N", "inchi": "InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1", "smiles": "CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1" }, { "compound_id": 2126179, "pref_name": "CEFEPIME", "inchikey": "HVFLCNVBZFFHBT-ZKDACBOMSA-N", "inchi": "InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/b23-12-/t13-,17-/m1/s1", "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1" }, { "compound_id": 2127416, "pref_name": "MMI-0100", "inchikey": "NXUWTKIOMJSLSV-DEEZXRHXSA-N", "inchi": 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"smiles": "CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O)C(C)C" }, { "compound_id": 2127057, "pref_name": "IROSUSTAT", "inchikey": "DSLPMJSGSBLWRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)", "smiles": "NS(=O)(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCCC3" }, { "compound_id": 2320102, "pref_name": "OLACAFTOR", "inchikey": "NHOUNZMCSIHKHJ-FQEVSTJZSA-N", "inchi": "InChI=1S/C29H34FN3O4S/c1-19(2)18-37-23-14-21(13-22(30)15-23)26-12-11-25(27(31-26)33-17-20(3)16-29(33,4)5)28(34)32-38(35,36)24-9-7-6-8-10-24/h6-15,19-20H,16-18H2,1-5H3,(H,32,34)/t20-/m0/s1", "smiles": 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"compound_id": 2137996, "pref_name": "4-PYR", "inchikey": "KTLRWTOPTKGYQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O2/c1-9-3-2-6(10)5(4-9)7(8)11/h2-4H,1H3,(H2,8,11)", "smiles": "Cn1ccc(=O)c(C(N)=O)c1" }, { "compound_id": 2125128, "pref_name": "RANOLAZINE", "inchikey": "XKLMZUWKNUAPSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29)", "smiles": "COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1" }, { "compound_id": 2320404, "pref_name": "METHOXYPHENAMINE", "inchikey": "OEHAYUOVELTAPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO/c1-9(12-2)8-10-6-4-5-7-11(10)13-3/h4-7,9,12H,8H2,1-3H3", "smiles": "CNC(C)Cc1ccccc1OC" }, { "compound_id": 2127394, "pref_name": "MK-0777", "inchikey": "QKIWQBLNTSQOLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22FN7O/c1-5-27-17(22-12-23-27)11-29-19-14(20(2,3)4)10-16-24-25-18(28(16)26-19)13-8-6-7-9-15(13)21/h6-10,12H,5,11H2,1-4H3", "smiles": 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"InChI=1S/C23H22Cl2F3NO3/c1-12(23(26,27)28)21(14-4-7-16(24)8-5-14)22(32)29-19-10-15(6-9-18(19)25)17(11-20(30)31)13-2-3-13/h4-10,12-13,17,21H,2-3,11H2,1H3,(H,29,32)(H,30,31)/t12-,17+,21+/m1/s1", "smiles": "C[C@H]([C@H](C(=O)Nc1cc([C@@H](CC(=O)O)C2CC2)ccc1Cl)c1ccc(Cl)cc1)C(F)(F)F" }, { "compound_id": 2319642, "pref_name": "BRIVUDINE", "inchikey": "ODZBBRURCPAEIQ-PIXDULNESA-N", "inchi": "InChI=1S/C11H13BrN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18)/b2-1+/t7-,8+,9+/m0/s1", "smiles": "O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br" }, { "compound_id": 2318826, "pref_name": "AZD-9977", "inchikey": "MBKYLPOPYYLTNW-ZDUSSCGKSA-N", "inchi": "InChI=1S/C20H18FN3O5/c1-22-18(25)8-13-9-28-17-7-12(21)3-4-15(17)24(13)20(27)11-2-5-16-14(6-11)23-19(26)10-29-16/h2-7,13H,8-10H2,1H3,(H,22,25)(H,23,26)/t13-/m0/s1", "smiles": "CNC(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2" }, { "compound_id": 2321058, "pref_name": "TOTROMBOPAG", "inchikey": "IIBBJCNVTRCTDV-QYQHSDTDSA-N", "inchi": "InChI=1S/C25H22N8O2/c1-14-10-11-19(12-15(14)2)33-25(35)22(16(3)30-33)27-26-21-9-5-8-20(23(21)34)17-6-4-7-18(13-17)24-28-31-32-29-24/h4-13,26,34H,1-3H3,(H,28,29,31,32)/b27-22-", "smiles": "CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\\Nc1cccc(-c2cccc(-c3nnn[nH]3)c2)c1O" }, { "compound_id": 2126965, "pref_name": "ICOTINIB", "inchikey": "QQLKULDARVNMAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21N3O4/c1-2-16-4-3-5-17(12-16)25-22-18-13-20-21(14-19(18)23-15-24-22)29-11-9-27-7-6-26-8-10-28-20/h1,3-5,12-15H,6-11H2,(H,23,24,25)", "smiles": "C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1" }, { "compound_id": 2127750, "pref_name": "PERILLYL ALCOHOL", "inchikey": "NDTYTMIUWGWIMO-SNVBAGLBSA-N", "inchi": "InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m1/s1", "smiles": "C=C(C)[C@@H]1CC=C(CO)CC1" }, { "compound_id": 2127562, "pref_name": "NOMEGESTROL ACETATE", "inchikey": "IIVBFTNIGYRNQY-YQLZSBIMSA-N", "inchi": "InChI=1S/C23H30O4/c1-13-11-20-18(17-6-5-16(26)12-19(13)17)7-9-22(4)21(20)8-10-23(22,14(2)24)27-15(3)25/h11-12,17-18,20-21H,5-10H2,1-4H3/t17-,18-,20-,21+,22+,23+/m1/s1", "smiles": "CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C" }, { "compound_id": 2324341, "pref_name": "FAMOTIDINE", "inchikey": "XUFQPHANEAPEMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)", "smiles": "NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1" }, { "compound_id": 2128686, "pref_name": "VOLASERTIB", "inchikey": "SXNJFOWDRLKDSF-STROYTFGSA-N", "inchi": "InChI=1S/C34H50N8O3/c1-6-28-33(44)39(4)29-20-35-34(38-31(29)42(28)22(2)3)37-27-14-9-24(19-30(27)45-5)32(43)36-25-10-12-26(13-11-25)41-17-15-40(16-18-41)21-23-7-8-23/h9,14,19-20,22-23,25-26,28H,6-8,10-13,15-18,21H2,1-5H3,(H,36,43)(H,35,37,38)/t25-,26-,28-/m1/s1", "smiles": "CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)N[C@H]4CC[C@H](N5CCN(CC6CC6)CC5)CC4)cc3OC)nc2N1C(C)C" }, { "compound_id": 2318674, "pref_name": "PENTAERYTHRITOL TETRANITRATE", "inchikey": "TZRXHJWUDPFEEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8N4O12/c10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)15)4-21-9(16)17/h1-4H2", "smiles": "O=[N+]([O-])OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]" }, { "compound_id": 2124151, "pref_name": "HALOPERIDOL DECANOATE", "inchikey": "GUTXTARXLVFHDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H41ClFNO3/c1-2-3-4-5-6-7-8-11-30(36)37-31(26-14-16-27(32)17-15-26)20-23-34(24-21-31)22-9-10-29(35)25-12-18-28(33)19-13-25/h12-19H,2-11,20-24H2,1H3", "smiles": "CCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1" }, { "compound_id": 2318898, "pref_name": "SAR-407899", "inchikey": "IPEXHQGMTHOKQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O2/c17-14-13-2-1-12(9-10(13)3-8-16-14)18-11-4-6-15-7-5-11/h1-3,8-9,11,15H,4-7H2,(H,16,17)", "smiles": "O=c1[nH]ccc2cc(OC3CCNCC3)ccc12" }, { "compound_id": 2138008, "pref_name": "S-METHYL-D-PENICILLAMINE", "inchikey": "XSMLYGQTOGLZDA-BYPYZUCNSA-N", "inchi": "InChI=1S/C6H13NO2S/c1-6(2,10-3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9)/t4-/m0/s1", "smiles": "CSC(C)(C)[C@@H](N)C(=O)O" }, { "compound_id": 2137928, "pref_name": "6-ALPHA -HYDROXYPACLITAXEL", "inchikey": "NDCWHEDPSFRTDA-DVSFGLITSA-N", "inchi": "InChI=1S/C47H51NO15/c1-24-30(61-43(57)33(51)32(27-16-10-7-11-17-27)48-41(55)28-18-12-8-13-19-28)22-47(58)40(62-42(56)29-20-14-9-15-21-29)36-45(6,38(54)35(60-25(2)49)31(24)44(47,4)5)37(53)34(52)39-46(36,23-59-39)63-26(3)50/h7-21,30,32-37,39-40,51-53,58H,22-23H2,1-6H3,(H,48,55)/t30-,32-,33+,34?,35+,36-,37-,39+,40-,45-,46+,47+/m0/s1", "smiles": "CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C(O)[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C" }, { "compound_id": 2124989, "pref_name": "PIPERACILLIN SODIUM", "inchikey": "WCMIIGXFCMNQDS-IDYPWDAWSA-M", "inchi": "InChI=1S/C23H27N5O7S.Na/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28;/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34);/q;+1/p-1/t13-,14-,15+,20-;/m1./s1", "smiles": "CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)[O-])C(C)(C)S[C@H]23)c2ccccc2)C(=O)C1=O.[Na+]" }, { "compound_id": 2127427, "pref_name": "MOMETASONE", "inchikey": "QLIIKPVHVRXHRI-CXSFZGCWSA-N", "inchi": "InChI=1S/C22H28Cl2O4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CCl" }, { "compound_id": 2128346, "pref_name": "TALAZOPARIB", "inchikey": "HWGQMRYQVZSGDQ-HZPDHXFCSA-N", "inchi": "InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1", "smiles": "Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1" }, { "compound_id": 2127572, "pref_name": "NP-G2-044", "inchikey": "XLLRLAABUFOJPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16F3N3O2/c1-13-16(10-11-29-13)20(28)25-19-17-4-2-3-5-18(17)27(26-19)12-14-6-8-15(9-7-14)21(22,23)24/h2-11H,12H2,1H3,(H,25,26,28)", "smiles": "Cc1occc1C(=O)Nc1nn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12" }, { "compound_id": 2127096, "pref_name": "KETAMINE", "inchikey": "YQEZLKZALYSWHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3", "smiles": "CNC1(c2ccccc2Cl)CCCCC1=O" }, { "compound_id": 2137758, "pref_name": "MONO-GLUCURONIDE CONJUGATE METABOLITE", "inchikey": "LJMPVHCKUXKZAV-YTXXKCOASA-N", "inchi": "InChI=1S/C24H28O8/c1-3-17(13-5-9-15(25)10-6-13)18(4-2)14-7-11-16(12-8-14)31-24-21(28)19(26)20(27)22(32-24)23(29)30/h5-12,19-22,24-28H,3-4H2,1-2H3,(H,29,30)/b18-17+/t19-,20-,21+,22-,24?/m0/s1", "smiles": "CC/C(=C(/CC)c1ccc(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1ccc(O)cc1" }, { "compound_id": 2322102, "pref_name": "ETALOCIB", "inchikey": "YFIZRWPXUYFCSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H33FO6/c1-3-9-25-29(12-7-13-30(25)40-31-11-6-5-10-26(31)33(36)37)38-18-8-19-39-32-21-28(35)27(20-22(32)4-2)23-14-16-24(34)17-15-23/h5-7,10-17,20-21,35H,3-4,8-9,18-19H2,1-2H3,(H,36,37)", "smiles": "CCCc1c(OCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)cccc1Oc1ccccc1C(=O)O" }, { "compound_id": 2126538, "pref_name": "EDIVOXETINE", "inchikey": "CPBHSHYQQLFAPW-ZWKOTPCHSA-N", "inchi": "InChI=1S/C18H26FNO4/c1-22-16-3-2-15(19)10-13(16)11-18(21,14-4-7-23-8-5-14)17-12-20-6-9-24-17/h2-3,10,14,17,20-21H,4-9,11-12H2,1H3/t17-,18+/m0/s1", "smiles": "COc1ccc(F)cc1C[C@@](O)(C1CCOCC1)[C@@H]1CNCCO1" }, { "compound_id": 2125118, "pref_name": "RALOXIFENE HYDROCHLORIDE", "inchikey": "BKXVVCILCIUCLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27NO4S.ClH/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29;/h4-13,18,30-31H,1-3,14-17H2;1H", "smiles": "Cl.O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12" }, { "compound_id": 2319063, "pref_name": "ETOGLUCID", "inchikey": "UMILHIMHKXVDGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O6/c1(13-3-5-15-7-11-9-17-11)2-14-4-6-16-8-12-10-18-12/h11-12H,1-10H2", "smiles": "C(COCCOCC1CO1)OCCOCC1CO1" }, { "compound_id": 2128239, "pref_name": "SODIUM PICOSULFATE", "inchikey": "GOZDTZWAMGHLDY-UHFFFAOYSA-L", "inchi": "InChI=1S/C18H15NO8S2.2Na/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25;;/h1-12,18H,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2", "smiles": "O=S(=O)([O-])Oc1ccc(C(c2ccc(OS(=O)(=O)[O-])cc2)c2ccccn2)cc1.[Na+].[Na+]" }, { "compound_id": 2123423, "pref_name": "CHLOROXINE", "inchikey": "WDFKMLRRRCGAKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H", "smiles": "Oc1c(Cl)cc(Cl)c2cccnc12" }, { "compound_id": 2324012, "pref_name": "BELVARAFENIB", "inchikey": "KVCQTKNUUQOELD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16ClFN6OS/c1-11-5-6-13-12(7-8-27-22(13)30-16-4-2-3-15(24)17(16)25)18(11)31-23(32)14-9-33-20-19(14)28-10-29-21(20)26/h2-10H,1H3,(H,27,30)(H,31,32)(H2,26,28,29)", "smiles": "Cc1ccc2c(Nc3cccc(Cl)c3F)nccc2c1NC(=O)c1csc2c(N)ncnc12" }, { "compound_id": 2125931, "pref_name": "BEGACESTAT", "inchikey": "PSXOKXJMVRSARX-SCSAIBSYSA-N", "inchi": "InChI=1S/C9H8ClF6NO3S2/c10-5-1-2-6(21-5)22(19,20)17-4(3-18)7(8(11,12)13)9(14,15)16/h1-2,4,7,17-18H,3H2/t4-/m1/s1", "smiles": "O=S(=O)(N[C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1" }, { "compound_id": 2319196, "pref_name": "C-188-9", "inchikey": "QDCJDYWGYVPBDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H21NO5S/c1-33-18-11-13-19(14-12-18)34(31,32)28-24-16-23(27(30)22-9-5-4-8-21(22)24)26-20-7-3-2-6-17(20)10-15-25(26)29/h2-16,28-30H,1H3", "smiles": "COc1ccc(S(=O)(=O)Nc2cc(-c3c(O)ccc4ccccc34)c(O)c3ccccc23)cc1" }, { "compound_id": 2127251, "pref_name": "LTX-109", "inchikey": "ZVOYWSKEBVVLGW-ZDCRTTOTSA-N", "inchi": "InChI=1S/C43H69N11O3/c1-41(2,3)27-23-28-29(35(43(7,8)9)54-34(28)30(24-27)42(4,5)6)25-33(53-36(55)31(44)17-13-20-50-39(45)46)38(57)52-32(18-14-21-51-40(47)48)37(56)49-22-19-26-15-11-10-12-16-26/h10-12,15-16,23-24,31-33,54H,13-14,17-22,25,44H2,1-9H3,(H,49,56)(H,52,57)(H,53,55)(H4,45,46,50)(H4,47,48,51)/t31-,32-,33-/m0/s1", "smiles": "CC(C)(C)c1cc(C(C)(C)C)c2[nH]c(C(C)(C)C)c(C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCc3ccccc3)c2c1" }, { "compound_id": 2124152, "pref_name": "HALOPERIDOL LACTATE", "inchikey": "BVUSNQJCSYDJJG-WNQIDUERSA-N", "inchi": "InChI=1S/C21H23ClFNO2.C3H6O3/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16;1-2(4)3(5)6/h3-10,26H,1-2,11-15H2;2,4H,1H3,(H,5,6)/t;2-/m.0/s1", "smiles": "C[C@H](O)C(=O)O.O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1" }, { "compound_id": 2123789, "pref_name": "EDOXABAN TOSYLATE", "inchikey": "ZLFZITWZOYXXAW-QXXZOGQOSA-N", "inchi": "InChI=1S/C24H30ClN7O4S.C7H8O3S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23;1-6-2-4-7(5-3-6)11(8,9)10/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34);2-5H,1H3,(H,8,9,10)/t13-,15-,17+;/m0./s1", "smiles": "CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1.Cc1ccc(S(=O)(=O)O)cc1" }, { "compound_id": 2321383, "pref_name": "SOTICLESTAT", "inchikey": "XKUZMIUSBMCVPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23N3O2/c27-22(20-7-4-12-25-21(20)19-8-13-24-14-9-19)26-15-10-23(28,11-16-26)17-18-5-2-1-3-6-18/h1-9,12-14,28H,10-11,15-17H2", "smiles": "O=C(c1cccnc1-c1ccncc1)N1CCC(O)(Cc2ccccc2)CC1" }, { "compound_id": 2125991, "pref_name": "BINODENOSON", "inchikey": "XJFMHMFFBSOEPR-DNZQAUTHSA-N", "inchi": "InChI=1S/C17H25N7O4/c18-14-11-15(22-17(21-14)23-20-6-9-4-2-1-3-5-9)24(8-19-11)16-13(27)12(26)10(7-25)28-16/h6,8-10,12-13,16,25-27H,1-5,7H2,(H3,18,21,22,23)/b20-6+/t10-,12-,13-,16-/m1/s1", "smiles": "Nc1nc(N/N=C/C2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" }, { "compound_id": 2123714, "pref_name": "DINOPROSTONE", "inchikey": "XEYBRNLFEZDVAW-ARSRFYASSA-N", "inchi": "InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1", "smiles": "CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\\CCCC(=O)O" }, { "compound_id": 2125081, "pref_name": "PROPOXYPHENE HYDROCHLORIDE", "inchikey": "QMQBBUPJKANITL-MYXGOWFTSA-N", "inchi": "InChI=1S/C22H29NO2.ClH/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;/h6-15,18H,5,16-17H2,1-4H3;1H/t18-,22+;/m1./s1", "smiles": "CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C.Cl" }, { "compound_id": 2320571, "pref_name": "ITX-5061", "inchikey": "ICIJBYYMEBOTQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H37N3O7S.ClH/c1-30(2,3)20-18-24(28(38-4)25(19-20)32-41(5,36)37)31-29(35)27(34)23-10-11-26(22-9-7-6-8-21(22)23)40-17-14-33-12-15-39-16-13-33;/h6-11,18-19,32H,12-17H2,1-5H3,(H,31,35);1H", "smiles": "COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O.Cl" }, { "compound_id": 2123003, "pref_name": "AMODIAQUINE HYDROCHLORIDE", "inchikey": "YVNAYSHNIILOJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22ClN3O.2ClH.2H2O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19;;;;/h5-12,25H,3-4,13H2,1-2H3,(H,22,23);2*1H;2*1H2", "smiles": "CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O.Cl.Cl.O.O" }, { "compound_id": 2122946, "pref_name": "AMIFAMPRIDINE", "inchikey": "OYTKINVCDFNREN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7N3/c6-4-1-2-8-3-5(4)7/h1-3H,7H2,(H2,6,8)", "smiles": "Nc1ccncc1N" }, { "compound_id": 2321801, "pref_name": "SF-1126", "inchikey": "SVNJBEMPMKWDCO-KCHLEUMXSA-N", "inchi": "InChI=1S/C39H48N8O14/c40-39(41)42-13-5-10-26(36(55)43-20-31(51)45-27(18-33(52)53)37(56)46-28(21-48)38(57)58)44-30(50)11-12-34(54)60-22-47(14-16-59-17-15-47)32-19-29(49)25-9-4-8-24(35(25)61-32)23-6-2-1-3-7-23/h1-4,6-9,19,26-28,48H,5,10-18,20-22H2,(H9-,40,41,42,43,44,45,46,50,51,52,53,55,56,57,58)/t26-,27-,28-/m0/s1", "smiles": "N=C(N)NCCC[C@H](NC(=O)CCC(=O)OC[N+]1(c2cc(=O)c3cccc(-c4ccccc4)c3o2)CCOCC1)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)[O-]" }, { "compound_id": 2324307, "pref_name": "AZILSARTAN", "inchikey": "KGSXMPPBFPAXLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20N4O5/c1-2-33-24-26-20-9-5-8-19(23(30)31)21(20)29(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-25(32)34-28-22/h3-13H,2,14H2,1H3,(H,30,31)(H,27,28,32)", "smiles": "CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2noc(O)n2)cc1" }, { "compound_id": 2131836, "pref_name": "PYRONARIDINE TETRAPHOSPHATE", "inchikey": "YKUQEKXHQFYULM-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H32ClN5O2.4H3O4P/c1-37-26-9-8-24-28(33-26)27(23-7-6-21(30)16-25(23)32-24)31-22-14-19(17-34-10-2-3-11-34)29(36)20(15-22)18-35-12-4-5-13-35;4*1-5(2,3)4/h6-9,14-16,36H,2-5,10-13,17-18H2,1H3,(H,31,32);4*(H3,1,2,3,4)", "smiles": "COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O" }, { "compound_id": 2319333, "pref_name": "BALIPODECT", "inchikey": "KVHRYLNQDWXAGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17FN6O2/c1-32-21-15-29(19-9-8-17(14-18(19)24)28-13-5-11-25-28)27-22(23(21)31)20-10-12-26-30(20)16-6-3-2-4-7-16/h2-15H,1H3", "smiles": "COc1cn(-c2ccc(-n3cccn3)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O" }, { "compound_id": 2318696, "pref_name": "SULFATHIAZOLE", "inchikey": "JNMRHUJNCSQMMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)", "smiles": "Nc1ccc(S(=O)(=O)Nc2nccs2)cc1" }, { "compound_id": 2127161, "pref_name": "LEMBOREXANT", "inchikey": "MUGXRYIUWFITCP-PGRDOPGGSA-N", "inchi": "InChI=1S/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(15-4-3-5-16(23)8-15)9-18(22)21(29)28-20-7-6-17(24)10-26-20/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,28,29)/t18-,22+/m0/s1", "smiles": "Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1" }, { "compound_id": 2129069, "pref_name": "GLP-1", "inchikey": "UCZDWGAJSOUHOU-VDBPWWIZSA-N", "inchi": "InChI=1S/C144H218N38O43/c1-17-74(10)115(140(221)161-78(14)121(202)168-101(58-84-61-153-89-36-25-24-35-87(84)89)130(211)170-97(54-71(4)5)131(212)179-113(72(6)7)138(219)167-90(37-26-28-50-145)123(204)154-64-108(191)163-95(143(224)225)39-30-52-152-144(149)150)181-132(213)99(55-81-31-20-18-21-32-81)171-128(209)94(46-49-111(195)196)166-127(208)91(38-27-29-51-146)164-119(200)76(12)158-118(199)75(11)160-126(207)93(44-47-106(148)189)162-107(190)63-156-125(206)96(53-70(2)3)169-129(210)98(57-83-40-42-86(188)43-41-83)172-135(216)103(66-183)175-137(218)105(68-185)176-139(220)114(73(8)9)180-134(215)102(60-112(197)198)173-136(217)104(67-184)177-142(223)117(80(16)187)182-133(214)100(56-82-33-22-19-23-34-82)174-141(222)116(79(15)186)178-109(192)65-155-124(205)92(45-48-110(193)194)165-120(201)77(13)159-122(203)88(147)59-85-62-151-69-157-85/h18-25,31-36,40-43,61-62,69-80,88,90-105,113-117,153,183-188H,17,26-30,37-39,44-60,63-68,145-147H2,1-16H3,(H2,148,189)(H,151,157)(H,154,204)(H,155,205)(H,156,206)(H,158,199)(H,159,203)(H,160,207)(H,161,221)(H,162,190)(H,163,191)(H,164,200)(H,165,201)(H,166,208)(H,167,219)(H,168,202)(H,169,210)(H,170,211)(H,171,209)(H,172,216)(H,173,217)(H,174,222)(H,175,218)(H,176,220)(H,177,223)(H,178,192)(H,179,212)(H,180,215)(H,181,213)(H,182,214)(H,193,194)(H,195,196)(H,197,198)(H,224,225)(H4,149,150,152)/t74-,75-,76-,77-,78-,79+,80+,88-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,113-,114-,115-,116-,117-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C" }, { "compound_id": 2123914, "pref_name": "ETHAMBUTOL HYDROCHLORIDE", "inchikey": "ZVRRAFGIXXGENK-IYPAPVHQSA-N", "inchi": "InChI=1S/C10H24N2O2.ClH/c1-3-9(7-13)11-5-6-12-10(4-2)8-14;/h9-14H,3-8H2,1-2H3;1H/t9-,10-;/m0./s1", "smiles": "CC[C@@H](CO)NCCN[C@@H](CC)CO.Cl" }, { "compound_id": 2321933, "pref_name": "BALAPIRAVIR", "inchikey": "VKXWOLCNTHXCLF-DXEZIKHYSA-N", "inchi": "InChI=1S/C21H30N6O8/c1-10(2)17(28)32-9-21(25-26-23)15(34-19(30)12(5)6)14(33-18(29)11(3)4)16(35-21)27-8-7-13(22)24-20(27)31/h7-8,10-12,14-16H,9H2,1-6H3,(H2,22,24,31)/t14-,15+,16-,21-/m1/s1", "smiles": "CC(C)C(=O)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C" }, { "compound_id": 2321038, "pref_name": "VILOXAZINE", "inchikey": "YWPHCCPCQOJSGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO3/c1-2-15-12-5-3-4-6-13(12)17-10-11-9-14-7-8-16-11/h3-6,11,14H,2,7-10H2,1H3", "smiles": "CCOc1ccccc1OCC1CNCCO1" }, { "compound_id": 2127824, "pref_name": "PHYSOSTIGMINE", "inchikey": "PIJVFDBKTWXHHD-HIFRSBDPSA-N", "inchi": "InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1", "smiles": "CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C" }, { "compound_id": 2138192, "pref_name": "GENTISIC ACID", "inchikey": "WXTMDXOMEHJXQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)", "smiles": "O=C(O)c1cc(O)ccc1O" }, { "compound_id": 2129729, "pref_name": "INDACATEROL", "inchikey": "QZZUEBNBZAPZLX-QFIPXVFZSA-N", "inchi": "InChI=1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/t22-/m0/s1", "smiles": "CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2" }, { "compound_id": 2319258, "pref_name": "GUAIACOL", "inchikey": "LHGVFZTZFXWLCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3", "smiles": "COc1ccccc1O" }, { "compound_id": 2322455, "pref_name": "P", "inchikey": "NSMXQKNUPPXBRG-VIFPVBQESA-N", "inchi": "InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3/t9-/m0/s1", "smiles": "C[C@H](O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O" }, { "compound_id": 2138232, "pref_name": "MODAFINIL ACID", "inchikey": "QARQPIWTMBRJFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O3S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17)", "smiles": "O=C(O)C[S+]([O-])C(c1ccccc1)c1ccccc1" }, { "compound_id": 2125776, "pref_name": "AMLODIPINE", "inchikey": "HTIQEAQVCYTUBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3", "smiles": "CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl" }, { "compound_id": 2319580, "pref_name": "SIMOTAXEL", "inchikey": "SLGIWUWTSWJBQE-VLCCYYTCSA-N", "inchi": "InChI=1S/C46H57NO15S/c1-23(2)58-42(55)47-33(29-18-13-19-63-29)34(50)41(54)59-28-21-46(56)38(61-40(53)27-14-9-8-10-15-27)36-44(7,30(49)20-31-45(36,22-57-31)62-25(4)48)37(51)35(32(24(28)3)43(46,5)6)60-39(52)26-16-11-12-17-26/h8-10,13-15,18-19,23,26,28,30-31,33-36,38,49-50,56H,11-12,16-17,20-22H2,1-7H3,(H,47,55)/t28-,30-,31+,33-,34+,35+,36-,38-,44+,45-,46+/m0/s1", "smiles": "CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)C3CCCC3)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)C)c4cccs4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C" }, { "compound_id": 2321640, "pref_name": "SALCAPROZIC ACID", "inchikey": "NJEKDCUDSORUJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21NO4/c17-13-9-6-5-8-12(13)15(20)16-11-7-3-1-2-4-10-14(18)19/h5-6,8-9,17H,1-4,7,10-11H2,(H,16,20)(H,18,19)", "smiles": "O=C(O)CCCCCCCNC(=O)c1ccccc1O" }, { "compound_id": 2322335, "pref_name": "FLUORESCEIN LISICOL", "inchikey": "KHNJPPGHIWPDLG-DXNXUNFASA-N", "inchi": "InChI=1S/C51H63N3O11S/c1-26(33-14-15-37-45-38(25-43(59)50(33,37)3)49(2)18-17-31(57)20-27(49)21-40(45)58)7-16-44(60)54-39(46(61)62)6-4-5-19-52-48(66)53-28-8-11-34-32(22-28)47(63)65-51(34)35-12-9-29(55)23-41(35)64-42-24-30(56)10-13-36(42)51/h8-13,22-24,26-27,31,33,37-40,43,45,55-59H,4-7,14-21,25H2,1-3H3,(H,54,60)(H,61,62)(H2,52,53,66)/t26-,27+,31-,33-,37+,38+,39+,40-,43+,45+,49+,50-/m1/s1", "smiles": "C[C@H](CCC(=O)N[C@@H](CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O" }, { "compound_id": 2127864, "pref_name": "PLAZOMICIN", "inchikey": "IYDYFVUFSPQPPV-PEXOCOHZSA-N", "inchi": "InChI=1S/C25H48N6O10/c1-25(37)11-38-24(18(35)21(25)29-2)41-20-15(31-22(36)16(33)5-6-26)9-14(28)19(17(20)34)40-23-13(27)4-3-12(39-23)10-30-7-8-32/h3,13-21,23-24,29-30,32-35,37H,4-11,26-28H2,1-2H3,(H,31,36)/t13-,14+,15-,16+,17+,18-,19-,20+,21-,23-,24-,25+/m1/s1", "smiles": "CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CNCCO)=CC[C@H]3N)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CCN)OC[C@]1(C)O" }, { "compound_id": 2318708, "pref_name": "BALAMAPIMOD", "inchikey": "CVAKNHIXTWLGJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H32ClN7OS/c1-36-14-9-33-30(36)40-28-6-5-21(15-24(28)31)35-29-20(18-32)19-34-25-17-26(27(39-2)16-23(25)29)38-12-7-22(8-13-38)37-10-3-4-11-37/h5-6,9,14-17,19,22H,3-4,7-8,10-13H2,1-2H3,(H,34,35)", "smiles": "COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1N1CCC(N2CCCC2)CC1" }, { "compound_id": 2128671, "pref_name": "VINDESINE", "inchikey": "HHJUWIANJFBDHT-ZVTSDNJWSA-N", "inchi": "InChI=1S/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/t25-,34-,35+,36+,39-,40+,41+,42-,43-/m0/s1", "smiles": "CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1" }, { "compound_id": 2130138, "pref_name": "SITAGLIPTIN", "inchikey": "MFFMDFFZMYYVKS-SECBINFHSA-N", "inchi": "InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1", "smiles": "N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F" }, { "compound_id": 2126865, "pref_name": "GLUTAMINE", "inchikey": "ZDXPYRJPNDTMRX-VKHMYHEASA-N", "inchi": "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1", "smiles": "NC(=O)CC[C@H](N)C(=O)O" }, { "compound_id": 2124651, "pref_name": "METHYLTESTOSTERONE", "inchikey": "GCKMFJBGXUYNAG-HLXURNFRSA-N", "inchi": "InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1", "smiles": "C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C" }, { "compound_id": 2320361, "pref_name": "AZD7009", "inchikey": "JRHUUZPSMQIWBQ-PELRDEGISA-N", "inchi": "InChI=1S/C23H34N4O5/c1-23(2,3)32-22(29)25-8-9-26-12-20-14-27(15-21(13-26)31-20)11-18(28)16-30-19-6-4-17(10-24)5-7-19/h4-7,18,20-21,28H,8-9,11-16H2,1-3H3,(H,25,29)/t18-,20?,21?/m0/s1", "smiles": "CC(C)(C)OC(=O)NCCN1CC2CN(C[C@H](O)COc3ccc(C#N)cc3)CC(C1)O2" }, { "compound_id": 2123210, "pref_name": "BISOPROLOL FUMARATE", "inchikey": "VMDFASMUILANOL-WXXKFALUSA-N", "inchi": "InChI=1S/2C18H31NO4.C4H4O4/c2*1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4;5-3(6)1-2-4(7)8/h2*5-8,14-15,17,19-20H,9-13H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+", "smiles": "CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.O=C(O)/C=C/C(=O)O" }, { "compound_id": 2128735, "pref_name": "ZOLPIDEM", "inchikey": "ZAFYATHCZYHLPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3", "smiles": "Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1" }, { "compound_id": 2127302, "pref_name": "MAX-40279", "inchikey": "AVIOBQFPAGEICQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23FN6OS/c1-13-20(17-4-3-14(23)9-18(17)30-2)21-19(31-13)11-25-22(28-21)27-15-10-26-29(12-15)16-5-7-24-8-6-16/h3-4,9-12,16,24H,5-8H2,1-2H3,(H,25,27,28)", "smiles": "COc1cc(F)ccc1-c1c(C)sc2cnc(Nc3cnn(C4CCNCC4)c3)nc12" }, { "compound_id": 2123703, "pref_name": "DIGOXIN", "inchikey": "LTMHDMANZUZIPE-PUGKRICDSA-N", "inchi": "InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1", "smiles": "C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](O)[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O" }, { "compound_id": 2138267, "pref_name": "4-GLUTATHIONYL CYCLOPHOSPHAMIDE", "inchikey": "CXEDBYAXQXFDHD-XNZWOTSQSA-N", "inchi": "InChI=1S/C17H30Cl2N5O8PS/c18-4-6-24(7-5-19)33(31)23-14(3-8-32-33)34-10-12(16(28)21-9-15(26)27)22-13(25)2-1-11(20)17(29)30/h11-12,14H,1-10,20H2,(H,21,28)(H,22,25)(H,23,31)(H,26,27)(H,29,30)/t11-,12-,14?,33?/m0/s1", "smiles": "N[C@@H](CCC(=O)N[C@@H](CSC1CCOP(=O)(N(CCCl)CCCl)N1)C(=O)NCC(=O)O)C(=O)O" }, { "compound_id": 2321496, "pref_name": "BUCETIN", "inchikey": "LIAWQASKBFCRNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14/h4-7,9,14H,3,8H2,1-2H3,(H,13,15)", "smiles": "CCOc1ccc(NC(=O)CC(C)O)cc1" }, { "compound_id": 2319449, "pref_name": "FLOXACILLIN", "inchikey": "UIOFUWFRIANQPC-JKIFEVAISA-N", "inchi": "InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1", "smiles": "Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12" }, { "compound_id": 2126695, "pref_name": "FENOVERINE", "inchikey": "UBAJTZKNDCEGKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H25N3O3S/c30-26(29-20-5-1-3-7-24(20)33-25-8-4-2-6-21(25)29)17-28-13-11-27(12-14-28)16-19-9-10-22-23(15-19)32-18-31-22/h1-10,15H,11-14,16-18H2", "smiles": "O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N1c2ccccc2Sc2ccccc21" }, { "compound_id": 2324016, "pref_name": "BLARCAMESINE", "inchikey": "BOTHKNZTGGXFEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23NO/c1-20(2)15-18-13-14-21-19(18,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18H,13-15H2,1-2H3", "smiles": "CN(C)CC1CCOC1(c1ccccc1)c1ccccc1" }, { "compound_id": 2125294, "pref_name": "SPECTINOMYCIN HYDROCHLORIDE", "inchikey": "BIPVCOUVVAMJMZ-MTTMTQIXSA-N", "inchi": "InChI=1S/C14H24N2O7.ClH/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14;/h5,7-13,15-16,18-20H,4H2,1-3H3;1H/t5-,7-,8+,9+,10+,11-,12-,13+,14+;/m1./s1", "smiles": "CN[C@H]1[C@@H](O)[C@@H](NC)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12.Cl" }, { "compound_id": 2132587, "pref_name": "BMS-906024", "inchikey": "AYOUDDAETNMCBW-GSHUGGBRSA-N", "inchi": "InChI=1S/C26H26F6N4O3/c1-36-19-10-6-5-9-18(19)20(15-7-3-2-4-8-15)34-22(24(36)39)35-23(38)17(12-14-26(30,31)32)16(21(33)37)11-13-25(27,28)29/h2-10,16-17,22H,11-14H2,1H3,(H2,33,37)(H,35,38)/t16-,17+,22+/m0/s1", "smiles": "CN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(N)=O)N=C(c2ccccc2)c2ccccc21" }, { "compound_id": 2138215, "pref_name": "7-DEOXYDOXORUBICINONE", "inchikey": "QHGFPRZWWKUHKF-OAQYLSRUSA-N", "inchi": "InChI=1S/C21H18O8/c1-29-12-4-2-3-10-14(12)20(27)16-15(18(10)25)19(26)11-7-21(28,13(23)8-22)6-5-9(11)17(16)24/h2-4,22,24,26,28H,5-8H2,1H3/t21-/m1/s1", "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)CC3" }, { "compound_id": 2321166, "pref_name": "PAMAPIMOD", "inchikey": "JYYLVUFNAHSSFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20F2N4O4/c1-25-17-11(10-22-19(24-17)23-13(4-6-26)5-7-27)8-16(18(25)28)29-15-3-2-12(20)9-14(15)21/h2-3,8-10,13,26-27H,4-7H2,1H3,(H,22,23,24)", "smiles": "Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC(CCO)CCO)nc21" }, { "compound_id": 2319914, "pref_name": ".ALPHA.-TOCOPHERYLOXYACETIC ACID", "inchikey": "LCFWOFKPFDWYLR-CEFNRUSXSA-N", "inchi": "InChI=1S/C31H52O4/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-18-31(8)19-17-27-26(7)29(34-20-28(32)33)24(5)25(6)30(27)35-31/h21-23H,9-20H2,1-8H3,(H,32,33)/t22-,23-,31-/m1/s1", "smiles": "Cc1c(C)c2c(c(C)c1OCC(=O)O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2" }, { "compound_id": 2137756, "pref_name": "ADIPIC ACID", "inchikey": "WNLRTRBMVRJNCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)", "smiles": "O=C(O)CCCCC(=O)O" }, { "compound_id": 2318698, "pref_name": "CARBAPENEM", "inchikey": "BSIMZHVOQZIAOY-SCSAIBSYSA-N", "inchi": "InChI=1S/C7H7NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h2,4H,1,3H2,(H,10,11)/t4-/m1/s1", "smiles": "O=C(O)C1=CC[C@@H]2CC(=O)N12" }, { "compound_id": 2125909, "pref_name": "BALAGLITAZONE", "inchikey": "IETKPTYAGKZLKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17N3O4S/c1-23-17(21-15-5-3-2-4-14(15)19(23)25)11-27-13-8-6-12(7-9-13)10-16-18(24)22-20(26)28-16/h2-9,16H,10-11H2,1H3,(H,22,24,26)", "smiles": "Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccccc2c1=O" }, { "compound_id": 2123851, "pref_name": "EPROSARTAN MESYLATE", "inchikey": "DJSLTDBPKHORNY-XMMWENQYSA-N", "inchi": "InChI=1S/C23H24N2O4S.CH4O3S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27;1-5(2,3)4/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29);1H3,(H,2,3,4)/b18-12+;", "smiles": "CCCCc1ncc(/C=C(\\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1.CS(=O)(=O)O" }, { "compound_id": 2321552, "pref_name": "GASTRIN", "inchikey": "AOXOCDRNSPFDPE-UKEONUMOSA-N", "inchi": "InChI=1S/C97H126N20O32S/c1-49(2)39-68(114-95(147)71(43-54-46-101-60-18-11-9-16-57(54)60)116-97(149)73-19-12-37-117(73)75(120)48-103-85(137)58(98)24-30-76(121)122)93(145)110-65(29-35-81(131)132)91(143)109-64(28-34-80(129)130)90(142)108-63(27-33-79(127)128)89(141)107-62(26-32-78(125)126)88(140)106-61(25-31-77(123)124)87(139)104-50(3)84(136)113-69(41-52-20-22-55(118)23-21-52)86(138)102-47-74(119)105-70(42-53-45-100-59-17-10-8-15-56(53)59)94(146)111-66(36-38-150-4)92(144)115-72(44-82(133)134)96(148)112-67(83(99)135)40-51-13-6-5-7-14-51/h5-11,13-18,20-23,45-46,49-50,58,61-73,100-101,118H,12,19,24-44,47-48,98H2,1-4H3,(H2,99,135)(H,102,138)(H,103,137)(H,104,139)(H,105,119)(H,106,140)(H,107,141)(H,108,142)(H,109,143)(H,110,145)(H,111,146)(H,112,148)(H,113,136)(H,114,147)(H,115,144)(H,116,149)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)/t50-,58+,61-,62-,63-,64+,65+,66-,67-,68+,69-,70-,71+,72-,73+/m1/s1", "smiles": "CSCC[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(N)=O" }, { "compound_id": 2138369, "pref_name": "O-DESMETHYL INDOMETHACIN", "inchikey": "KMLNWQPYFBIALN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14ClNO4/c1-10-14(9-17(22)23)15-8-13(21)6-7-16(15)20(10)18(24)11-2-4-12(19)5-3-11/h2-8,21H,9H2,1H3,(H,22,23)", "smiles": "Cc1c(CC(=O)O)c2cc(O)ccc2n1C(=O)c1ccc(Cl)cc1" }, { "compound_id": 2128522, "pref_name": "TRANYLCYPROMINE", "inchikey": "IGLYMJRIWWIQQE-QUOODJBBSA-N", "inchi": "InChI=1S/2C9H11N/c2*10-9-6-8(9)7-4-2-1-3-5-7/h2*1-5,8-9H,6,10H2/t2*8-,9+/m10/s1", "smiles": "N[C@@H]1C[C@H]1c1ccccc1.N[C@H]1C[C@@H]1c1ccccc1" }, { "compound_id": 2129357, "pref_name": "ANLOTINIB", "inchikey": "KSMZEXLVHXZPEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22FN3O3/c1-13-9-15-16(27-13)3-4-19(22(15)24)30-18-5-8-26-17-11-21(20(28-2)10-14(17)18)29-12-23(25)6-7-23/h3-5,8-11,27H,6-7,12,25H2,1-2H3", "smiles": "COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ccnc2cc1OCC1(N)CC1" }, { "compound_id": 2321501, "pref_name": "AZD-3759", "inchikey": "MXDSJQHFFDGFDK-CYBMUJFWSA-N", "inchi": "InChI=1S/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/t13-/m1/s1", "smiles": "COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C" }, { "compound_id": 2320575, "pref_name": "FENBUFEN", "inchikey": "ZPAKPRAICRBAOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)", "smiles": "O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1" }, { "compound_id": 2127989, "pref_name": "RADOTINIB", "inchikey": "DUPWHXBITIZIKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H21F3N8O/c1-16-3-4-18(9-23(16)37-26-33-6-5-22(36-26)24-13-31-7-8-32-24)25(39)35-20-10-19(27(28,29)30)11-21(12-20)38-14-17(2)34-15-38/h3-15H,1-2H3,(H,35,39)(H,33,36,37)", "smiles": "Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cnccn5)n4)c3)cc(C(F)(F)F)c2)cn1" }, { "compound_id": 2323723, "pref_name": "ALEXITOL SODIUM", "inchikey": "FBPFZTCFMRRESA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2", "smiles": "OCC(O)C(O)C(O)C(O)CO" }, { "compound_id": 2320551, "pref_name": "LATREPIRDINE", "inchikey": "JNODQFNWMXFMEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25N3/c1-15-4-7-20-18(12-15)19-14-23(3)10-9-21(19)24(20)11-8-17-6-5-16(2)22-13-17/h4-7,12-13H,8-11,14H2,1-3H3", "smiles": "Cc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)CCN(C)C1" }, { "compound_id": 2124584, "pref_name": "MEPERIDINE HYDROCHLORIDE", "inchikey": "WCNLCIJMFAJCPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21NO2.ClH/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13;/h4-8H,3,9-12H2,1-2H3;1H", "smiles": "CCOC(=O)C1(c2ccccc2)CCN(C)CC1.Cl" }, { "compound_id": 2320169, "pref_name": "SOLRIAMFETOL HYDROCHLORIDE", "inchikey": "KAOVAAHCFNYXNJ-SBSPUUFOSA-N", "inchi": "InChI=1S/C10H14N2O2.ClH/c11-9(7-14-10(12)13)6-8-4-2-1-3-5-8;/h1-5,9H,6-7,11H2,(H2,12,13);1H/t9-;/m1./s1", "smiles": "Cl.NC(=O)OC[C@H](N)Cc1ccccc1" }, { "compound_id": 2321648, "pref_name": "CARBARIL", "inchikey": "CVXBEEMKQHEXEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)", "smiles": "CNC(=O)Oc1cccc2ccccc12" }, { "compound_id": 2137869, "pref_name": "2-ETHYL-2-METHYL-3-HYDROXYSUCCINIMIDE", "inchikey": "SSUHRQWVHLYBBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO3/c1-3-7(2)4(9)5(10)8-6(7)11/h4,9H,3H2,1-2H3,(H,8,10,11)", "smiles": "CCC1(C)C(=O)NC(=O)C1O" }, { "compound_id": 2320610, "pref_name": "ALPIDEM", "inchikey": "JRTIDHTUMYMPRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23Cl2N3O/c1-3-11-25(12-4-2)20(27)13-18-21(15-5-7-16(22)8-6-15)24-19-10-9-17(23)14-26(18)19/h5-10,14H,3-4,11-13H2,1-2H3", "smiles": "CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12" }, { "compound_id": 2126852, "pref_name": "GLECAPREVIR", "inchikey": "MLSQGNCUYAMAHD-ITNVBOSISA-N", "inchi": "InChI=1S/C38H46F4N6O9S/c1-35(2,3)28-32(50)48-19-20(17-24(48)30(49)46-37(18-21(37)29(39)40)33(51)47-58(53,54)36(4)14-15-36)56-31-27(43-22-9-5-6-10-23(22)44-31)38(41,42)13-8-16-55-25-11-7-12-26(25)57-34(52)45-28/h5-6,8-10,13,20-21,24-26,28-29H,7,11-12,14-19H2,1-4H3,(H,45,52)(H,46,49)(H,47,51)/b13-8+/t20-,21+,24+,25-,26-,28-,37-/m1/s1", "smiles": "CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)N(C2)C1=O" }, { "compound_id": 2320344, "pref_name": "ABROCITINIB", "inchikey": "IUEWXNHSKRWHDY-PHIMTYICSA-N", "inchi": "InChI=1S/C14H21N5O2S/c1-3-6-22(20,21)18-10-7-11(8-10)19(2)14-12-4-5-15-13(12)16-9-17-14/h4-5,9-11,18H,3,6-8H2,1-2H3,(H,15,16,17)/t10-,11+", "smiles": "CCCS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1" }, { "compound_id": 2125554, "pref_name": "TUBOCURARINE CHLORIDE", "inchikey": "MHXYWXHKLBMJKL-QBYKQQEBSA-N", "inchi": "InChI=1S/C37H40N2O6.ClH/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33;/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41);1H/t28-,29+;/m0./s1", "smiles": "COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C.[Cl-]" }, { "compound_id": 2324161, "pref_name": "M-(18F)-FLUOROBENZYLGUANIDINE", "inchikey": "HNPHEZIYSZIWHH-RVRFMXCPSA-N", "inchi": "InChI=1S/C8H10FN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)/i9-1", "smiles": "N=C(N)NCc1cccc([18F])c1" }, { "compound_id": 2123576, "pref_name": "DACOMITINIB", "inchikey": "BSPLGGCPNTZPIH-IPZCTEOASA-N", "inchi": "InChI=1S/C24H25ClFN5O2.H2O/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31;/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29);1H2/b6-5+;", "smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1.O" }, { "compound_id": 2125890, "pref_name": "AVORALSTAT", "inchikey": "TUWMKPVJGGWGNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27N5O5/c1-3-16-12-21(26(34)32-18-8-6-17(7-9-18)25(29)30)20(13-23(16)38-2)19-10-11-22(33-24(19)28(36)37)27(35)31-14-15-4-5-15/h3,6-13,15H,1,4-5,14H2,2H3,(H3,29,30)(H,31,35)(H,32,34)(H,36,37)", "smiles": "C=Cc1cc(C(=O)Nc2ccc(C(=N)N)cc2)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)O)cc1OC" }, { "compound_id": 2324189, "pref_name": "PYROPHOSPHORIC ACID", "inchikey": "XPPKVPWEQAFLFU-UHFFFAOYSA-N", "inchi": "InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)", "smiles": "O=P(O)(O)OP(=O)(O)O" }, { "compound_id": 2137708, "pref_name": "(2S,3S,4S,5R,6S)-6-(2-AMINO-5-(2-(2-HYDROXY-2-PHENYLETHYLAMINO)ETHYL)PHENOXY)-3,4,5-TRIHYDROXYTETRAHYDRO-2H-PYRAN-2-CARBOXYLIC ACID", "inchikey": "RTUDXGJPMYKMKG-VLUVEEBQSA-N", "inchi": "InChI=1S/C22H28N2O8/c23-14-7-6-12(8-9-24-11-15(25)13-4-2-1-3-5-13)10-16(14)31-22-19(28)17(26)18(27)20(32-22)21(29)30/h1-7,10,15,17-20,22,24-28H,8-9,11,23H2,(H,29,30)/t15?,17-,18-,19+,20-,22+/m0/s1", "smiles": "Nc1ccc(CCNCC(O)c2ccccc2)cc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O" }, { "compound_id": 2321104, "pref_name": "SUCRALOSE", "inchikey": "BAQAVOSOZGMPRM-KBFHZYTNSA-N", "inchi": "InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5+,6+,7-,8+,9+,10+,11-,12+/m1/s1", "smiles": "OC[C@@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H]1Cl" }, { "compound_id": 2137962, "pref_name": "3'-HYDROXY SIMVASTATIN", "inchikey": "ZHTMJJNBYMYMRV-OCBGJMJYSA-N", "inchi": "InChI=1S/C25H38O6/c1-6-25(4,5)24(29)31-21-10-14(2)9-16-11-20(27)15(3)19(23(16)21)8-7-18-12-17(26)13-22(28)30-18/h9,11,15,17-21,23,26-27H,6-8,10,12-13H2,1-5H3/t15-,17-,18-,19+,20?,21+,23+/m1/s1", "smiles": "CCC(C)(C)C(=O)O[C@H]1CC(C)=CC2=CC(O)[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21" }, { "compound_id": 2126838, "pref_name": "GEPIRONE", "inchikey": "QOIGKGMMAGJZNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H29N5O2/c1-19(2)14-16(25)24(17(26)15-19)9-4-3-8-22-10-12-23(13-11-22)18-20-6-5-7-21-18/h5-7H,3-4,8-15H2,1-2H3", "smiles": "CC1(C)CC(=O)N(CCCCN2CCN(c3ncccn3)CC2)C(=O)C1" }, { "compound_id": 2137726, "pref_name": "THREOHYDROBUPROPION", "inchikey": "NDPTTXIBLSWNSF-BXKDBHETSA-N", "inchi": "InChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3/t9-,12-/m1/s1", "smiles": "C[C@@H](NC(C)(C)C)[C@@H](O)c1cccc(Cl)c1" }, { "compound_id": 2123351, "pref_name": "CEFIXIME", "inchikey": "OKBVVJOGVLARMR-QSWIMTSFSA-N", "inchi": "InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1", "smiles": "C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\\OCC(=O)O)c3csc(N)n3)[C@H]2SC1" }, { "compound_id": 2324633, "pref_name": "GOZETOTIDE ALF-18", "inchikey": "XIWCYNLURQSGJS-OECGVUFTSA-K", "inchi": "InChI=1S/C44H62N6O17.Al.FH/c51-34-13-8-28(22-30(34)24-49(26-40(59)60)20-21-50(27-41(61)62)25-31-23-29(9-14-35(31)52)11-16-38(55)56)10-15-37(54)46-18-4-1-2-7-36(53)45-19-5-3-6-32(42(63)64)47-44(67)48-33(43(65)66)12-17-39(57)58;;/h8-9,13-14,22-23,32-33,51-52H,1-7,10-12,15-21,24-27H2,(H,45,53)(H,46,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H2,47,48,67);;1H/q;+3;/p-3/t32-,33-;;/m0../s1/i;;1-1", "smiles": "O=C([O-])CN(CCN(CC(=O)[O-])Cc1cc(CCC(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)ccc1O)Cc1cc(CCC(=O)O)ccc1O.[18F-].[Al+3]" }, { "compound_id": 2126993, "pref_name": "IMG-7289", "inchikey": "KQKBMHGOHXOHTD-KKUQBAQOSA-N", "inchi": "InChI=1S/C28H34FN7O2/c1-34-15-17-35(18-16-34)28(38)25(3-2-12-30-26-19-24(26)20-4-8-22(29)9-5-20)32-27(37)21-6-10-23(11-7-21)36-14-13-31-33-36/h4-11,13-14,24-26,30H,2-3,12,15-19H2,1H3,(H,32,37)/t24-,25-,26+/m0/s1", "smiles": "CN1CCN(C(=O)[C@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(-n3ccnn3)cc2)CC1" }, { "compound_id": 2137674, "pref_name": "N-METHYLSCOPINE", "inchikey": "IHDIVGVZYGVCEG-ZFGVLOSHSA-N", "inchi": "InChI=1S/C9H16NO2/c1-10(2)6-3-5(11)4-7(10)9-8(6)12-9/h5-9,11H,3-4H2,1-2H3/q+1/t5-,6-,7+,8-,9+", "smiles": "C[N+]1(C)[C@H]2C[C@H](O)C[C@@H]1[C@H]1O[C@@H]21" }, { "compound_id": 2322268, "pref_name": "FEXAPOTIDE", "inchikey": "BROGCIMRGWLMOO-SJPGHYFNSA-N", "inchi": "InChI=1S/C90H163N27O25S/c1-15-48(12)68(95)84(137)110-60(41-67(123)124)81(134)105-55(28-31-64(93)119)75(128)104-56(29-32-65(94)120)77(130)115-69(47(10)11)85(138)111-59(39-45(6)7)80(133)113-62(42-118)82(135)103-54(27-23-37-101-90(98)99)76(129)116-70(49(13)16-2)86(139)108-52(25-19-21-35-92)73(126)109-58(38-44(4)5)79(132)106-57(30-33-66(121)122)78(131)117-71(50(14)17-3)87(140)107-51(24-18-20-34-91)72(125)102-53(26-22-36-100-89(96)97)74(127)114-63(43-143)83(136)112-61(88(141)142)40-46(8)9/h44-63,68-71,118,143H,15-43,91-92,95H2,1-14H3,(H2,93,119)(H2,94,120)(H,102,125)(H,103,135)(H,104,128)(H,105,134)(H,106,132)(H,107,140)(H,108,139)(H,109,126)(H,110,137)(H,111,138)(H,112,136)(H,113,133)(H,114,127)(H,115,130)(H,116,129)(H,117,131)(H,121,122)(H,123,124)(H,141,142)(H4,96,97,100)(H4,98,99,101)/t48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,68-,69-,70-,71-/m0/s1", "smiles": "CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC)[C@@H](C)CC)C(C)C" }, { "compound_id": 2133366, "pref_name": "ADEFOVIR", "inchikey": "SUPKOOSCJHTBAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)", "smiles": "Nc1ncnc2c1ncn2CCOCP(=O)(O)O" }, { "compound_id": 2319300, "pref_name": "GW590735", "inchikey": "ILUPZUOBHCUBKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21F3N2O4S/c1-13-18(33-20(28-13)15-6-8-16(9-7-15)23(24,25)26)19(29)27-12-14-4-10-17(11-5-14)32-22(2,3)21(30)31/h4-11H,12H2,1-3H3,(H,27,29)(H,30,31)", "smiles": "Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1" }, { "compound_id": 2138241, "pref_name": "GLUCURONIDE CONJUGATE OF ACETAMINOPHEN", "inchikey": "IPROLSVTVHAQLE-BYNIDDHOSA-N", "inchi": "InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14+/m0/s1", "smiles": "CC(=O)Nc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1" }, { "compound_id": 2321848, "pref_name": "FORMONONETIN", "inchikey": "HKQYGTCOTHHOMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3", "smiles": "COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1" }, { "compound_id": 2124655, "pref_name": "METOCLOPRAMIDE HYDROCHLORIDE", "inchikey": "KJBLQGHJOCAOJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22ClN3O2.ClH.H2O/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3;;/h8-9H,4-7,16H2,1-3H3,(H,17,19);1H;1H2", "smiles": "CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC.Cl.O" }, { "compound_id": 2127276, "pref_name": "MAGNESIUM CHLORIDE", "inchikey": "DHRRIBDTHFBPNG-UHFFFAOYSA-L", "inchi": "InChI=1S/2ClH.Mg.6H2O/h2*1H;;6*1H2/q;;+2;;;;;;/p-2", "smiles": "O.O.O.O.O.O.[Cl-].[Cl-].[Mg+2]" }, { "compound_id": 2123659, "pref_name": "DEXTROSE", "inchikey": "WQZGKKKJIJFFOK-GASJEMHNSA-N", "inchi": "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1", "smiles": "OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O" }, { "compound_id": 2137633, "pref_name": "5 BETA,3 ALPHA TETRAHYDRONORETHINDRONE GLUCURONIDE CONJUGATE", "inchikey": "PBDWQQNKJZGOEK-QYCSEOFDSA-N", "inchi": "InChI=1S/C26H38O8/c1-3-26(32)11-9-18-17-6-4-13-12-14(5-7-15(13)16(17)8-10-25(18,26)2)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h1,13-22,24,27-29,32H,4-12H2,2H3,(H,30,31)/t13-,14-,15+,16-,17-,18+,19+,20+,21-,22+,24?,25+,26+/m1/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@H]4[C@H]3CC[C@@]21C" }, { "compound_id": 2125539, "pref_name": "TRIOXSALEN", "inchikey": "FMHHVULEAZTJMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3", "smiles": "Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1" }, { "compound_id": 2320956, "pref_name": "MESTEROLONE", "inchikey": "UXYRZJKIQKRJCF-TZPFWLJSSA-N", "inchi": "InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1", "smiles": "C[C@H]1CC(=O)C[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]12C" }, { "compound_id": 2321582, "pref_name": "GSK-2245035", "inchikey": "LFMPVTVPXHNXOT-HNNXBMFYSA-N", "inchi": "InChI=1S/C20H34N6O2/c1-3-10-15(2)28-19-23-17(21)16-18(24-19)26(20(27)22-16)14-9-5-8-13-25-11-6-4-7-12-25/h15H,3-14H2,1-2H3,(H,22,27)(H2,21,23,24)/t15-/m0/s1", "smiles": "CCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CCCCCN3CCCCC3)c2n1" }, { "compound_id": 2138189, "pref_name": "COTININE GLUCURONIDE", "inchikey": "FSAIHGBLYDYYTE-PWWIAGGISA-N", "inchi": "InChI=1S/C17H23N2O6/c1-9(20)16-14(23)13(22)15(24)17(25-16)19-7-3-4-10(8-19)11-5-6-12(21)18(11)2/h3-4,7-8,11,13-17,22-24H,5-6H2,1-2H3/q+1/t11-,13-,14-,15+,16+,17?/m0/s1", "smiles": "CC(=O)[C@H]1OC([n+]2cccc([C@@H]3CCC(=O)N3C)c2)[C@H](O)[C@@H](O)[C@@H]1O" }, { "compound_id": 2321032, "pref_name": "AMPELOPSIN", "inchikey": "KJXSIXMJHKAJOD-LSDHHAIUSA-N", "inchi": "InChI=1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H/t14-,15+/m0/s1", "smiles": "O=C1c2c(O)cc(O)cc2O[C@H](c2cc(O)c(O)c(O)c2)[C@H]1O" }, { "compound_id": 2320635, "pref_name": "SAPITINIB", "inchikey": "DFJSJLGUIXFDJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25ClFN5O3/c1-26-21(31)12-30-8-6-14(7-9-30)33-20-10-15-18(11-19(20)32-2)27-13-28-23(15)29-17-5-3-4-16(24)22(17)25/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,26,31)(H,27,28,29)", "smiles": "CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1" }, { "compound_id": 2324409, "pref_name": "DOTHIEPIN", "inchikey": "PHTUQLWOUWZIMZ-GZTJUZNOSA-N", "inchi": "InChI=1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+", "smiles": "CN(C)CC/C=C1\\c2ccccc2CSc2ccccc21" }, { "compound_id": 2320887, "pref_name": "BORNEOL", "inchikey": "DTGKSKDOIYIVQL-WEDXCCLWSA-N", "inchi": "InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m1/s1", "smiles": "CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)C2" }, { "compound_id": 2129304, "pref_name": "APRICOXIB", "inchikey": "JTMITOKKUMVWRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O3S/c1-3-24-17-8-4-15(5-9-17)19-12-14(2)13-21(19)16-6-10-18(11-7-16)25(20,22)23/h4-13H,3H2,1-2H3,(H2,20,22,23)", "smiles": "CCOc1ccc(-c2cc(C)cn2-c2ccc(S(N)(=O)=O)cc2)cc1" }, { "compound_id": 2320087, "pref_name": "PD-0166285", "inchikey": "NADLBPWBFGTESN-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27Cl2N5O2.2ClH/c1-4-33(5-2)13-14-35-19-11-9-18(10-12-19)30-26-29-16-17-15-20(25(34)32(3)24(17)31-26)23-21(27)7-6-8-22(23)28;;/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,29,30,31);2*1H", "smiles": "CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1.Cl.Cl" }, { "compound_id": 2319163, "pref_name": "LEVOGLUCOSE", "inchikey": "WQZGKKKJIJFFOK-ZZWDRFIYSA-N", "inchi": "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m0/s1", "smiles": "OC[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@H]1O" }, { "compound_id": 2125807, "pref_name": "ANISODAMINE", "inchikey": "WTQYWNWRJNXDEG-RBZJEDDUSA-N", "inchi": "InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13-,14+,15+,16-/m0/s1", "smiles": "CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@@H](O)C2" }, { "compound_id": 2320834, "pref_name": "DIPHENYLPYRALINE", "inchikey": "OWQUZNMMYNAXSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23NO/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3", "smiles": "CN1CCC(OC(c2ccccc2)c2ccccc2)CC1" }, { "compound_id": 2323667, "pref_name": "LANREOTIDE ACETATE", "inchikey": "DEXPIBGCLCPUHE-UISHROKMSA-N", "inchi": "InChI=1S/C54H69N11O10S2.C2H4O2/c1-29(2)45-54(75)63-44(53(74)65-46(30(3)66)47(57)68)28-77-76-27-43(62-48(69)38(56)23-32-15-18-33-10-4-5-11-34(33)22-32)52(73)60-41(24-31-16-19-36(67)20-17-31)50(71)61-42(25-35-26-58-39-13-7-6-12-37(35)39)51(72)59-40(49(70)64-45)14-8-9-21-55;1-2(3)4/h4-7,10-13,15-20,22,26,29-30,38,40-46,58,66-67H,8-9,14,21,23-25,27-28,55-56H2,1-3H3,(H2,57,68)(H,59,72)(H,60,73)(H,61,71)(H,62,69)(H,63,75)(H,64,70)(H,65,74);1H3,(H,3,4)/t30-,38-,40+,41+,42-,43+,44+,45+,46+;/m1./s1", "smiles": "CC(=O)O.CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC1=O" }, { "compound_id": 2128639, "pref_name": "VB-201", "inchikey": "JGGNOCUEWOGWPL-MUUNZHRXSA-N", "inchi": "InChI=1S/C29H60NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-35-26-28(36-24-20-18-21-29(31)32)27-38-39(33,34)37-25-22-30(2,3)4/h28H,5-27H2,1-4H3,(H-,31,32,33,34)/t28-/m1/s1", "smiles": "CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OCCCCC(=O)O" }, { "compound_id": 2124803, "pref_name": "NORTRIPTYLINE HYDROCHLORIDE", "inchikey": "SHAYBENGXDALFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N.ClH/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19;/h2-5,7-11,20H,6,12-14H2,1H3;1H", "smiles": "CNCCC=C1c2ccccc2CCc2ccccc21.Cl" }, { "compound_id": 2318840, "pref_name": "AZD-3839", "inchikey": "MRXBCEQZNKUUIP-DEOSSOPVSA-N", "inchi": "InChI=1S/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32)/t24-/m0/s1", "smiles": "NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21" }, { "compound_id": 2133987, "pref_name": "VANCOMYCIN", "inchikey": "MYPYJXKWCTUITO-LYRMYLQWSA-N", "inchi": "InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1", "smiles": "CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O" }, { "compound_id": 2321995, "pref_name": "POLDINE METHYLSULFATE", "inchikey": "DQHAZEKGLAMVFA-UHFFFAOYSA-M", "inchi": "InChI=1S/C21H26NO3.CH4O4S/c1-22(2)15-9-14-19(22)16-25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18;1-5-6(2,3)4/h3-8,10-13,19,24H,9,14-16H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1", "smiles": "COS(=O)(=O)[O-].C[N+]1(C)CCCC1COC(=O)C(O)(c1ccccc1)c1ccccc1" }, { "compound_id": 2127660, "pref_name": "OXFENDAZOLE", "inchikey": "BEZZFPOZAYTVHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)", "smiles": "COC(=O)Nc1nc2cc([S+]([O-])c3ccccc3)ccc2[nH]1" }, { "compound_id": 2318577, "pref_name": "RAZUPROTAFIB", "inchikey": "KWJDHELCGJFUHW-SFTDATJTSA-N", "inchi": "InChI=1S/C26H26N4O6S3/c1-36-26(32)29-21(15-17-6-3-2-4-7-17)24(31)27-20(22-16-38-25(28-22)23-8-5-13-37-23)14-18-9-11-19(12-10-18)30-39(33,34)35/h2-13,16,20-21,30H,14-15H2,1H3,(H,27,31)(H,29,32)(H,33,34,35)/t20-,21-/m0/s1", "smiles": "COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2cccs2)n1" }, { "compound_id": 2322166, "pref_name": "ACOZIBOROLE", "inchikey": "PTYGDEXEGLDNAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14BF4NO3/c1-16(2)12-6-4-10(8-14(12)18(25)26-16)23-15(24)11-5-3-9(19)7-13(11)17(20,21)22/h3-8,25H,1-2H3,(H,23,24)", "smiles": "CC1(C)OB(O)c2cc(NC(=O)c3ccc(F)cc3C(F)(F)F)ccc21" }, { "compound_id": 2126820, "pref_name": "GCC-4401C", "inchikey": "YSNDMQDQQLSJMR-UQKRIMTDSA-N", "inchi": "InChI=1S/C18H18ClN5O3S.CH4O3S/c19-16-6-5-15(28-16)17(25)21-9-14-10-23(18(26)27-14)12-1-3-13(4-2-12)24-8-7-20-11-22-24;1-5(2,3)4/h1-6,11,14H,7-10H2,(H,20,22)(H,21,25);1H3,(H,2,3,4)/t14-;/m0./s1", "smiles": "CS(=O)(=O)O.O=C(NC[C@H]1CN(c2ccc(N3CCNC=N3)cc2)C(=O)O1)c1ccc(Cl)s1" }, { "compound_id": 2128260, "pref_name": "SOTALOL", "inchikey": "ZBMZVLHSJCTVON-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3", "smiles": "CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1" }, { "compound_id": 2321718, "pref_name": "NM-404 I-131", "inchikey": "ZOAIEFWMQLYMTF-YRKXUXMHSA-N", "inchi": "InChI=1S/C29H53INO4P/c1-31(2,3)25-27-35-36(32,33)34-26-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-28-21-23-29(30)24-22-28/h21-24H,4-20,25-27H2,1-3H3/i30+4", "smiles": "C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCCCCCc1ccc([131I])cc1" }, { "compound_id": 2123726, "pref_name": "DIPYRIDAMOLE", "inchikey": "IZEKFCXSFNUWAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2", "smiles": "OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1" }, { "compound_id": 2138103, "pref_name": "6'-HYDROXYDOXAZOSIN", "inchikey": "UQIVDURXFIFFOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25N5O6/c1-31-17-10-14-15(11-18(17)32-2)25-23(26-21(14)24)28-7-5-27(6-8-28)22(30)20-12-33-19-9-13(29)3-4-16(19)34-20/h3-4,9-11,20,29H,5-8,12H2,1-2H3,(H2,24,25,26)", "smiles": "COc1cc2nc(N3CCN(C(=O)C4COc5cc(O)ccc5O4)CC3)nc(N)c2cc1OC" }, { "compound_id": 2323976, "pref_name": "ALANINE", "inchikey": "QNAYBMKLOCPYGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)", "smiles": "CC(N)C(=O)O" }, { "compound_id": 2123942, "pref_name": "ETODOLAC", "inchikey": "NNYBQONXHNTVIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)", "smiles": "CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3" }, { "compound_id": 2137743, "pref_name": "5-(2-CHLOROBENZYL)THIENO[3,2-C]PYRIDIN-5-IUM", "inchikey": "OQXLLGWEACZMFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-8,10H,9H2/q+1", "smiles": "Clc1ccccc1C[n+]1ccc2sccc2c1" }, { "compound_id": 2125347, "pref_name": "TADALAFIL", "inchikey": "WOXKDUGGOYFFRN-IIBYNOLFSA-N", "inchi": "InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1", "smiles": "CN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc3c(c2)OCO3)C1=O" }, { "compound_id": 2123092, "pref_name": "ATORVASTATIN CALCIUM", "inchikey": "FQCKMBLVYCEXJB-MNSAWQCASA-L", "inchi": "InChI=1S/2C33H35FN2O5.Ca/c2*1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/q;;+2/p-2/t2*26-,27-;/m11./s1", "smiles": "CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Ca+2]" }, { "compound_id": 2318609, "pref_name": "GUANINE", "inchikey": "UYTPUPDQBNUYGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)", "smiles": "Nc1nc2[nH]cnc2c(=O)[nH]1" }, { "compound_id": 2321188, "pref_name": "EZATIOSTAT", "inchikey": "GWEJFLVSOGNLSS-WPFOTENUSA-N", "inchi": "InChI=1S/C27H35N3O6S/c1-3-35-26(33)21(28)15-16-23(31)29-22(18-37-17-19-11-7-5-8-12-19)25(32)30-24(27(34)36-4-2)20-13-9-6-10-14-20/h5-14,21-22,24H,3-4,15-18,28H2,1-2H3,(H,29,31)(H,30,32)/t21-,22-,24+/m0/s1", "smiles": "CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1" }, { "compound_id": 2123562, "pref_name": "CYCLOTHIAZIDE", "inchikey": "BOCUKUHCLICSIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16ClN3O4S2/c15-10-5-11-13(6-12(10)23(16,19)20)24(21,22)18-14(17-11)9-4-7-1-2-8(9)3-7/h1-2,5-9,14,17-18H,3-4H2,(H2,16,19,20)", "smiles": "NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O" }, { "compound_id": 2124631, "pref_name": "METHOXYFLURANE", "inchikey": "RFKMCNOHBTXSMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4Cl2F2O/c1-8-3(6,7)2(4)5/h2H,1H3", "smiles": "COC(F)(F)C(Cl)Cl" }, { "compound_id": 2123037, "pref_name": "ARBUTAMINE HYDROCHLORIDE", "inchikey": "ATBUNPBAFFCFKY-FERBBOLQSA-N", "inchi": "InChI=1S/C18H23NO4.ClH/c20-15-7-4-13(5-8-15)3-1-2-10-19-12-18(23)14-6-9-16(21)17(22)11-14;/h4-9,11,18-23H,1-3,10,12H2;1H/t18-;/m0./s1", "smiles": "Cl.Oc1ccc(CCCCNC[C@H](O)c2ccc(O)c(O)c2)cc1" }, { "compound_id": 2127249, "pref_name": "LOXOPROFEN", "inchikey": "YMBXTVYHTMGZDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)", "smiles": "CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1" }, { "compound_id": 2318869, "pref_name": "FALLYPRIDE", "inchikey": "OABRYNHZQBZDMG-INIZCTEOSA-N", "inchi": "InChI=1S/C20H29FN2O3/c1-4-10-23-11-6-8-16(23)14-22-20(24)17-12-15(7-5-9-21)13-18(25-2)19(17)26-3/h4,12-13,16H,1,5-11,14H2,2-3H3,(H,22,24)/t16-/m0/s1", "smiles": "C=CCN1CCC[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC" }, { "compound_id": 2124771, "pref_name": "NIFEDIPINE", "inchikey": "HYIMSNHJOBLJNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3", "smiles": "COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]" }, { "compound_id": 2124241, "pref_name": "IBUPROFEN SODIUM", "inchikey": "PTTPUWGBPLLBKW-UHFFFAOYSA-M", "inchi": "InChI=1S/C13H18O2.Na/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;/h4-7,9-10H,8H2,1-3H3,(H,14,15);/q;+1/p-1", "smiles": "CC(C)Cc1ccc(C(C)C(=O)[O-])cc1.[Na+]" }, { "compound_id": 2323719, "pref_name": "PHENOBARBITAL", "inchikey": "DDBREPKUVSBGFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)", "smiles": "CCC1(c2ccccc2)C(=O)NC(=O)NC1=O" }, { "compound_id": 2128220, "pref_name": "SLX-4090", "inchikey": "AZUIUVJESCFSLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H25F3N2O4/c1-39-27-9-5-8-26(28(27)20-10-13-23(14-11-20)31(32,33)34)29(37)35-24-15-12-22-19-36(17-16-21(22)18-24)30(38)40-25-6-3-2-4-7-25/h2-15,18H,16-17,19H2,1H3,(H,35,37)", "smiles": "COc1cccc(C(=O)Nc2ccc3c(c2)CCN(C(=O)Oc2ccccc2)C3)c1-c1ccc(C(F)(F)F)cc1" }, { "compound_id": 2320486, "pref_name": "ARUNDINE", "inchikey": "VFTRKSBEFQDZKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2", "smiles": "c1ccc2c(Cc3c[nH]c4ccccc34)c[nH]c2c1" }, { "compound_id": 2125466, "pref_name": "TIMOLOL MALEATE", "inchikey": "WLRMANUAADYWEA-NWASOUNVSA-N", "inchi": "InChI=1S/C13H24N4O3S.C4H4O4/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17;5-3(6)1-2-4(7)8/h10,14,18H,4-9H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t10-;/m0./s1", "smiles": "CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1.O=C(O)/C=C\\C(=O)O" }, { "compound_id": 2319938, "pref_name": "CHLORHEXIDINE HYDROCHLORIDE", "inchikey": "WJLVQTJZDCGNJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30Cl2N10.2ClH/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;;/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*1H", "smiles": "Cl.Cl.N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1" }, { "compound_id": 2124925, "pref_name": "PENICILLIN G BENZATHINE", "inchikey": "JTFXYBGKLCCFSP-LQDWTQKMSA-N", "inchi": "InChI=1S/C16H18N2O4S.C16H20N2/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,17-18H,11-14H2/t11-,12+,14-;/m1./s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.c1ccc(CNCCNCc2ccccc2)cc1" }, { "compound_id": 2138182, "pref_name": "N-[2-(ETHYLAMINO)ETHYL]-5-[(Z)-(5-FLUORO-2-OXOINDOLIN-3-YLIDENE)METHYL]-2,4-DIMETHYL-1H-PYRROLE-3-CARBOXAMIDE", "inchikey": "LIZNIAKSBJKPQC-GDNBJRDFSA-N", "inchi": "InChI=1S/C20H23FN4O2/c1-4-22-7-8-23-20(27)18-11(2)17(24-12(18)3)10-15-14-9-13(21)5-6-16(14)25-19(15)26/h5-6,9-10,22,24H,4,7-8H2,1-3H3,(H,23,27)(H,25,26)/b15-10-", "smiles": "CCNCCNC(=O)c1c(C)[nH]c(/C=C2\\C(=O)Nc3ccc(F)cc32)c1C" }, { "compound_id": 2324941, "pref_name": "INZOMELID", "inchikey": "MTOUOUSKXWSTAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N4O3S/c1-12(2)23-10-9-17(21-23)27(25,26)22-19(24)20-18-15-7-3-5-13(15)11-14-6-4-8-16(14)18/h9-12H,3-8H2,1-2H3,(H2,20,22,24)", "smiles": "CC(C)n1ccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1" }, { "compound_id": 2138136, "pref_name": "N2,N4-DIMETHYLMELAMINE", "inchikey": "CHOSFPFCXKKOHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10N6/c1-7-4-9-3(6)10-5(8-2)11-4/h1-2H3,(H4,6,7,8,9,10,11)", "smiles": "CNc1nc(N)nc(NC)n1" }, { "compound_id": 2126903, "pref_name": "HE3286", "inchikey": "JJKOQZHWYLMASZ-FJWDNACWSA-N", "inchi": "InChI=1S/C21H30O3/c1-4-21(24)10-7-16-18-15(6-9-20(16,21)3)19(2)8-5-14(22)11-13(19)12-17(18)23/h1,12,14-18,22-24H,5-11H2,2-3H3/t14-,15-,16-,17-,18+,19-,20-,21-/m0/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)CC1=C[C@@H]3O" }, { "compound_id": 2319018, "pref_name": "INGENOL DISOXATE", "inchikey": "GLIUZQUNUNICGS-XUBYYPQFSA-N", "inchi": "InChI=1S/C28H37NO7/c1-7-18-20(19(8-2)36-29-18)25(33)35-24-13(3)11-27-14(4)9-17-21(26(17,5)6)16(23(27)32)10-15(12-30)22(31)28(24,27)34/h10-11,14,16-17,21-22,24,30-31,34H,7-9,12H2,1-6H3/t14-,16+,17-,21+,22-,24+,27+,28+/m1/s1", "smiles": "CCc1noc(CC)c1C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C" }, { "compound_id": 2321005, "pref_name": "PIPECURONIUM", "inchikey": "OWWLUIWOFHMHOQ-XGHATYIMSA-N", "inchi": "InChI=1S/C35H62N4O4/c1-24(40)42-32-21-26-9-10-27-28(35(26,4)23-31(32)37-15-19-39(7,8)20-16-37)11-12-34(3)29(27)22-30(33(34)43-25(2)41)36-13-17-38(5,6)18-14-36/h26-33H,9-23H2,1-8H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1", "smiles": "CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H](N3CC[N+](C)(C)CC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CC[N+](C)(C)CC1" }, { "compound_id": 2320306, "pref_name": "DOFEQUIDAR", "inchikey": "KLWUUPVJTLHYIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H31N3O3/c34-25(22-36-28-15-7-14-27-26(28)13-8-16-31-27)21-32-17-19-33(20-18-32)30(35)29(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-16,25,29,34H,17-22H2", "smiles": "O=C(C(c1ccccc1)c1ccccc1)N1CCN(CC(O)COc2cccc3ncccc23)CC1" }, { "compound_id": 2324380, "pref_name": "ALT-2074", "inchikey": "FXRYWOJYVGJZLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NSe/c1-10(2)7-11-12-9-6-4-3-5-8(9)10/h3-6,11H,7H2,1-2H3", "smiles": "CC1(C)CN[Se]c2ccccc21" }, { "compound_id": 2320116, "pref_name": "UAB-30", "inchikey": "PPGNMFUMZSAZCW-VOYUZAMQSA-N", "inchi": "InChI=1S/C20H22O2/c1-15(7-5-8-16(2)14-20(21)22)13-18-11-6-10-17-9-3-4-12-19(17)18/h3-5,7-9,12-14H,6,10-11H2,1-2H3,(H,21,22)/b8-5+,15-7-,16-14+,18-13+", "smiles": "CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\\CCCc2ccccc21" }, { "compound_id": 2124566, "pref_name": "MECLIZINE HYDROCHLORIDE", "inchikey": "KDLHYOMCWBWLMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H27ClN2.2ClH.H2O/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23;;;/h2-13,18,25H,14-17,19H2,1H3;2*1H;1H2", "smiles": "Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1.Cl.Cl.O" }, { "compound_id": 2321492, "pref_name": "MANNOSE-6-PHOSPHATE", "inchikey": "NBSCHQHZLSJFNQ-PQMKYFCFSA-N", "inchi": "InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6+/m1/s1", "smiles": "O=P(O)(O)OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O" }, { "compound_id": 2124370, "pref_name": "ISAVUCONAZONIUM SULFATE", "inchikey": "LWXUIUUOMSMZKJ-KLFWAVJMSA-M", "inchi": "InChI=1S/C35H35F2N8O5S.H2O4S/c1-22(33-42-30(18-51-33)25-9-7-24(15-38)8-10-25)35(48,28-14-27(36)11-12-29(28)37)19-45-21-44(20-41-45)23(2)50-34(47)43(4)32-26(6-5-13-40-32)17-49-31(46)16-39-3;1-5(2,3)4/h5-14,18,20-23,39,48H,16-17,19H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1/t22-,23?,35+;/m0./s1", "smiles": "CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1.O=S(=O)([O-])O" }, { "compound_id": 2125508, "pref_name": "TRAVOPROST", "inchikey": "MKPLKVHSHYCHOC-AHTXBMBWSA-N", "inchi": "InChI=1S/C26H35F3O6/c1-17(2)35-25(33)11-6-4-3-5-10-21-22(24(32)15-23(21)31)13-12-19(30)16-34-20-9-7-8-18(14-20)26(27,28)29/h3,5,7-9,12-14,17,19,21-24,30-32H,4,6,10-11,15-16H2,1-2H3/b5-3-,13-12+/t19-,21-,22-,23+,24-/m1/s1", "smiles": "CC(C)OC(=O)CCC/C=C\\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1cccc(C(F)(F)F)c1" }, { "compound_id": 2319285, "pref_name": "TAZEMETOSTAT HYDROBROMIDE", "inchikey": "UQRICAQPWZSJNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H44N4O4.BrH/c1-5-38(29-10-14-41-15-11-29)32-20-28(27-8-6-26(7-9-27)22-37-12-16-42-17-13-37)19-30(25(32)4)33(39)35-21-31-23(2)18-24(3)36-34(31)40;/h6-9,18-20,29H,5,10-17,21-22H2,1-4H3,(H,35,39)(H,36,40);1H", "smiles": "Br.CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1" }, { "compound_id": 2318732, "pref_name": "FLOSEQUINAN", "inchikey": "UYGONJYYUKVHDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10FNO2S/c1-13-6-10(16(2)15)11(14)8-4-3-7(12)5-9(8)13/h3-6H,1-2H3", "smiles": "Cn1cc([S+](C)[O-])c(=O)c2ccc(F)cc21" }, { "compound_id": 2122866, "pref_name": "ACETYLCYSTEINE", "inchikey": "PWKSKIMOESPYIA-BYPYZUCNSA-N", "inchi": "InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1", "smiles": "CC(=O)N[C@@H](CS)C(=O)O" }, { "compound_id": 2124622, "pref_name": "METHICILLIN SODIUM", "inchikey": "MGFZNWDWOKASQZ-UMLIZJHQSA-M", "inchi": "InChI=1S/C17H20N2O6S.Na/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4;/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23);/q;+1/p-1/t11-,12+,15-;/m1./s1", "smiles": "COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12.[Na+]" }, { "compound_id": 2128311, "pref_name": "SUTEZOLID", "inchikey": "FNDDDNOJWPQCBZ-ZDUSSCGKSA-N", "inchi": "InChI=1S/C16H20FN3O3S/c1-11(21)18-9-13-10-20(16(22)23-13)12-2-3-15(14(17)8-12)19-4-6-24-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1", "smiles": "CC(=O)NC[C@H]1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1" }, { "compound_id": 2125469, "pref_name": "TIOCONAZOLE", "inchikey": "QXHHHPZILQDDPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2", "smiles": "Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1" }, { "compound_id": 2127179, "pref_name": "LEUPROLIDE", "inchikey": "GFIJNRVAKGFPGQ-LIJARHBVSA-N", "inchi": "InChI=1S/C59H84N16O12/c1-6-63-57(86)48-14-10-22-75(48)58(87)41(13-9-21-64-59(60)61)68-51(80)42(23-32(2)3)69-52(81)43(24-33(4)5)70-53(82)44(25-34-15-17-37(77)18-16-34)71-56(85)47(30-76)74-54(83)45(26-35-28-65-39-12-8-7-11-38(35)39)72-55(84)46(27-36-29-62-31-66-36)73-50(79)40-19-20-49(78)67-40/h7-8,11-12,15-18,28-29,31-33,40-48,65,76-77H,6,9-10,13-14,19-27,30H2,1-5H3,(H,62,66)(H,63,86)(H,67,78)(H,68,80)(H,69,81)(H,70,82)(H,71,85)(H,72,84)(H,73,79)(H,74,83)(H4,60,61,64)/t40-,41-,42-,43+,44-,45-,46-,47-,48-/m0/s1", "smiles": "CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1" }, { "compound_id": 2137848, "pref_name": "OXYMETHOLONE_M4", "inchikey": "VPBIAZSHYWEGQR-VWJMYWFESA-N", "inchi": "InChI=1S/C19H30O5/c1-17-8-6-14-12(13(17)7-9-18(17,2)24)5-4-11(10-15(20)21)19(14,3)16(22)23/h11-14,24H,4-10H2,1-3H3,(H,20,21)(H,22,23)/t11-,12-,13-,14-,17-,18-,19-/m0/s1", "smiles": "C[C@]1(C(=O)O)[C@H](CC(=O)O)CC[C@@H]2[C@@H]1CC[C@@]1(C)[C@H]2CC[C@]1(C)O" }, { "compound_id": 2320875, "pref_name": "ALANOSINE", "inchikey": "MLFKVJCWGUZWNV-REOHCLBHSA-N", "inchi": "InChI=1S/C3H7N3O4/c4-2(3(7)8)1-6(10)5-9/h2,10H,1,4H2,(H,7,8)/t2-/m0/s1", "smiles": "N[C@@H](CN(O)N=O)C(=O)O" }, { "compound_id": 2322203, "pref_name": "SCY 635", "inchikey": "AQHMBDAHQGYLIU-XNFHFXFQSA-N", "inchi": "InChI=1S/C66H120N12O13S/c1-27-29-30-42(13)53(79)52-57(83)69-45(28-2)59(85)78(26)65(92-32-31-71(18)19)64(90)75(23)49(36-66(16,17)91)56(82)70-50(40(9)10)62(88)72(20)46(33-37(3)4)55(81)67-43(14)54(80)68-44(15)58(84)73(21)47(34-38(5)6)60(86)74(22)48(35-39(7)8)61(87)76(24)51(41(11)12)63(89)77(52)25/h27,29,37-53,65,79,91H,28,30-36H2,1-26H3,(H,67,81)(H,68,80)(H,69,83)(H,70,82)/b29-27+/t42-,43+,44-,45+,46+,47+,48+,49+,50+,51+,52+,53-,65-/m1/s1", "smiles": "C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](SCCN(C)C)C(=O)N(C)[C@@H](CC(C)(C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C" }, { "compound_id": 2125399, "pref_name": "TEDIZOLID PHOSPHATE", "inchikey": "QCGUSIANLFXSGE-GFCCVEGCSA-N", "inchi": "InChI=1S/C17H16FN6O6P/c1-23-21-16(20-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(30-17(24)25)9-29-31(26,27)28/h2-7,12H,8-9H2,1H3,(H2,26,27,28)/t12-/m1/s1", "smiles": "Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](COP(=O)(O)O)OC4=O)cc3F)cn2)n1" }, { "compound_id": 2320608, "pref_name": "OUABAIN", "inchikey": "TYBARJRCFHUHSN-DMJRSANLSA-N", "inchi": "InChI=1S/C29H44O12.8H2O/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31;;;;;;;;/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3;8*1H2/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-;;;;;;;;/m0......../s1", "smiles": "C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O.O.O.O.O.O.O.O.O" }, { "compound_id": 2319189, "pref_name": "UK-500001", "inchikey": "OHIUQAZROSYCMC-CALCHBBNSA-N", "inchi": "InChI=1S/C26H24F3N3O4/c1-14-2-9-23(33)19(10-14)24(34)31-16-3-5-17(6-4-16)32-25(35)20-11-15(27)13-30-26(20)36-18-7-8-21(28)22(29)12-18/h2,7-13,16-17,33H,3-6H2,1H3,(H,31,34)(H,32,35)/t16-,17+", "smiles": "Cc1ccc(O)c(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3ccc(F)c(F)c3)CC2)c1" }, { "compound_id": 2324203, "pref_name": "TOZADENANT", "inchikey": "XNBRWUQWSKXMPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26N4O4S/c1-19(25)5-7-23(8-6-19)18(24)21-17-20-15-14(26-2)4-3-13(16(15)28-17)22-9-11-27-12-10-22/h3-4,25H,5-12H2,1-2H3,(H,20,21,24)", "smiles": "COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(C)(O)CC3)nc12" }, { "compound_id": 2324133, "pref_name": "NINTEDANIB ESYLATE", "inchikey": "MMMVNAGRWOJNMW-FJBFXRHMSA-N", "inchi": "InChI=1S/C31H33N5O4.C2H6O3S/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38;1-2-6(3,4)5/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38);2H2,1H3,(H,3,4,5)/b29-28-;", "smiles": "CCS(=O)(=O)O.COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1" }, { "compound_id": 2123691, "pref_name": "DICYCLOMINE HYDROCHLORIDE", "inchikey": "GUBNMFJOJGDCEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H35NO2.ClH/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17;/h17H,3-16H2,1-2H3;1H", "smiles": "CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1.Cl" }, { "compound_id": 2123501, "pref_name": "CLONIDINE", "inchikey": "GJSURZIOUXUGAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)", "smiles": "Clc1cccc(Cl)c1N=C1NCCN1" }, { "compound_id": 2137659, "pref_name": "CYCLOSPORINE_M203_218", "inchikey": "BEDOPNJARNLRIQ-ZGBBRUJZSA-N", "inchi": "InChI=1S/C62H109N11O14/c1-24-42-58(83)67(17)32-47(74)68(18)43(28-33(2)3)55(80)66-49(37(10)11)61(86)69(19)44(29-34(4)5)54(79)63-40(15)53(78)64-41(16)57(82)70(20)45(30-35(6)7)59(84)71(21)46(31-36(8)9)60(85)72(22)50(38(12)13)62(87)73(23)51(56(81)65-42)52(77)39(14)26-25-27-48(75)76/h25,27,33-46,49-52,77H,24,26,28-32H2,1-23H3,(H,63,79)(H,64,78)(H,65,81)(H,66,80)(H,75,76)/b27-25+/t39-,40+,41-,42+,43+,44+,45+,46+,49+,50+,51+,52-/m1/s1", "smiles": "CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C/C=C/C(=O)O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O" }, { "compound_id": 2125111, "pref_name": "QUINIDINE GLUCONATE", "inchikey": "XHKUDCCTVQUHJQ-LCYSNFERSA-N", "inchi": "InChI=1S/C20H24N2O2.C6H12O7/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;7-1-2(8)3(9)4(10)5(11)6(12)13/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;2-5,7-11H,1H2,(H,12,13)/t13-,14-,19+,20-;2-,3-,4+,5-/m01/s1", "smiles": "C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO" }, { "compound_id": 2320401, "pref_name": "MAGALDRATE", "inchikey": "SPPNVMTVMQOKSC-UHFFFAOYSA-A", "inchi": "InChI=1S/5Al.10Mg.2H2O4S.32H2O/c;;;;;;;;;;;;;;;2*1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;;;;;;2*(H2,1,2,3,4);32*1H2/q5*+3;10*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-35", "smiles": "O.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-]" }, { "compound_id": 2318860, "pref_name": "GINSENOSIDE RD", "inchikey": "RLDVZILFNVRJTL-IWFVLDDISA-N", "inchi": "InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-42-39(60)36(57)33(54)26(20-50)62-42)23-11-16-47(7)31(23)24(52)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)64-43-40(37(58)34(55)27(21-51)63-43)65-41-38(59)35(56)32(53)25(19-49)61-41/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,45-,46+,47+,48-/m0/s1", "smiles": "CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C" }, { "compound_id": 2319824, "pref_name": "PYRITHIONE", "inchikey": "YBBJKCMMCRQZMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H", "smiles": "On1ccccc1=S" }, { "compound_id": 2324099, "pref_name": "TELOTRISTAT ETIPRATE", "inchikey": "XSFPZBUIBYMVEA-CELUQASASA-N", "inchi": "InChI=1S/C27H26ClF3N6O3.C9H9NO3/c1-3-39-25(38)20(32)12-16-4-6-17(7-5-16)21-14-23(35-26(33)34-21)40-24(27(29,30)31)19-9-8-18(28)13-22(19)37-11-10-15(2)36-37;11-8(12)6-10-9(13)7-4-2-1-3-5-7/h4-11,13-14,20,24H,3,12,32H2,1-2H3,(H2,33,34,35);1-5H,6H2,(H,10,13)(H,11,12)/t20-,24+;/m0./s1", "smiles": "CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)cc1.O=C(O)CNC(=O)c1ccccc1" }, { "compound_id": 2128060, "pref_name": "RIMIDUCID", "inchikey": "GQLCLPLEEOUJQC-ZTQDTCGGSA-N", "inchi": "InChI=1S/C78H98N4O20/c1-13-57(53-43-67(93-7)73(97-11)68(44-53)94-8)75(85)81-37-17-15-25-59(81)77(87)101-61(31-27-49-29-33-63(89-3)65(39-49)91-5)51-21-19-23-55(41-51)99-47-71(83)79-35-36-80-72(84)48-100-56-24-20-22-52(42-56)62(32-28-50-30-34-64(90-4)66(40-50)92-6)102-78(88)60-26-16-18-38-82(60)76(86)58(14-2)54-45-69(95-9)74(98-12)70(46-54)96-10/h19-24,29-30,33-34,39-46,57-62H,13-18,25-28,31-32,35-38,47-48H2,1-12H3,(H,79,83)(H,80,84)/t57-,58-,59-,60-,61+,62+/m0/s1", "smiles": "CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)NCCNC(=O)COc2cccc([C@@H](CCc3ccc(OC)c(OC)c3)OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](CC)c3cc(OC)c(OC)c(OC)c3)c2)c1)c1cc(OC)c(OC)c(OC)c1" }, { "compound_id": 2319309, "pref_name": "CYSTINE", "inchikey": "LEVWYRKDKASIDU-IMJSIDKUSA-N", "inchi": "InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1", "smiles": "N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O" }, { "compound_id": 2323684, "pref_name": "VASOPRESSIN", "inchikey": "KBZOIRJILGZLEJ-LGYYRGKSSA-N", "inchi": "InChI=1S/C46H65N15O12S2/c47-27-22-74-75-23-33(45(73)61-17-5-9-34(61)44(72)56-28(8-4-16-53-46(51)52)39(67)54-21-37(50)65)60-43(71)32(20-36(49)64)59-40(68)29(14-15-35(48)63)55-41(69)31(18-24-6-2-1-3-7-24)58-42(70)30(57-38(27)66)19-25-10-12-26(62)13-11-25/h1-3,6-7,10-13,27-34,62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H2,50,65)(H,54,67)(H,55,69)(H,56,72)(H,57,66)(H,58,70)(H,59,68)(H,60,71)(H4,51,52,53)/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1", "smiles": "N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O" }, { "compound_id": 2125862, "pref_name": "ATALUREN", "inchikey": "OOUGLTULBSNHNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9FN2O3/c16-12-7-2-1-6-11(12)14-17-13(18-21-14)9-4-3-5-10(8-9)15(19)20/h1-8H,(H,19,20)", "smiles": "O=C(O)c1cccc(-c2noc(-c3ccccc3F)n2)c1" }, { "compound_id": 2126369, "pref_name": "CYSTEAMINE", "inchikey": "UFULAYFCSOUIOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2", "smiles": "NCCS" }, { "compound_id": 2132404, "pref_name": "AZD1446", "inchikey": "GTUIQNHJSXQMKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13ClN2O2/c12-10-2-1-9(16-10)11(15)14-5-7-3-13-4-8(7)6-14/h1-2,7-8,13H,3-6H2", "smiles": "O=C(c1ccc(Cl)o1)N1CC2CNCC2C1" }, { "compound_id": 2127826, "pref_name": "PIBOSEROD", "inchikey": "KVCSJPATKXABRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H31N3O2/c1-2-3-11-24-13-9-17(10-14-24)16-23-21(26)20-18-7-4-5-8-19(18)25-12-6-15-27-22(20)25/h4-5,7-8,17H,2-3,6,9-16H2,1H3,(H,23,26)", "smiles": "CCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1" }, { "compound_id": 2124800, "pref_name": "NORFLOXACIN", "inchikey": "OGJPXUAPXNRGGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)", "smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21" }, { "compound_id": 2128145, "pref_name": "SB-649868", "inchikey": "ZJXIUGNEAIHSBI-IBGZPJMESA-N", "inchi": "InChI=1S/C26H24FN3O3S/c1-16-29-23(24(34-16)17-8-10-18(27)11-9-17)26(32)30-13-3-2-5-19(30)15-28-25(31)21-6-4-7-22-20(21)12-14-33-22/h4,6-12,14,19H,2-3,5,13,15H2,1H3,(H,28,31)/t19-/m0/s1", "smiles": "Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c2cccc3occc23)c(-c2ccc(F)cc2)s1" }, { "compound_id": 2323685, "pref_name": "SIVELESTAT SODIUM", "inchikey": "ZAIFANJZUGNYCK-UHFFFAOYSA-M", "inchi": "InChI=1S/C20H22N2O7S.Na/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24;/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24);/q;+1/p-1", "smiles": "CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)[O-])cc1.[Na+]" }, { "compound_id": 2318787, "pref_name": "GZ-389988", "inchikey": "HVRWZFQFSQUILC-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26N6O3/c1-31-15-20(13-29-31)19-11-22-25(28-12-19)32(26(27)30-22)14-18-6-9-23(24(10-18)34-3)35-16-17-4-7-21(33-2)8-5-17/h4-13,15H,14,16H2,1-3H3,(H2,27,30)", "smiles": "COc1ccc(COc2ccc(Cn3c(N)nc4cc(-c5cnn(C)c5)cnc43)cc2OC)cc1" }, { "compound_id": 2321949, "pref_name": "MANDELIC ACID", "inchikey": "IWYDHOAUDWTVEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)", "smiles": "O=C(O)C(O)c1ccccc1" }, { "compound_id": 2319949, "pref_name": "ECHOTHIOPHATE", "inchikey": "BJOLKYGKSZKIGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H23NO3PS/c1-6-12-14(11,13-7-2)15-9-8-10(3,4)5/h6-9H2,1-5H3/q+1", "smiles": "CCOP(=O)(OCC)SCC[N+](C)(C)C" }, { "compound_id": 2319245, "pref_name": "TANSHINONE IIA SULFONATE", "inchikey": "AZEZEAABTDXEHR-UHFFFAOYSA-M", "inchi": "InChI=1S/C19H18O6S.Na/c1-9-13-15(20)16(21)14-10-5-4-8-19(2,3)12(10)7-6-11(14)17(13)25-18(9)26(22,23)24;/h6-7H,4-5,8H2,1-3H3,(H,22,23,24);/q;+1/p-1", "smiles": "Cc1c(S(=O)(=O)[O-])oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C.[Na+]" }, { "compound_id": 2127581, "pref_name": "OBP-801", "inchikey": "XFLBOEMFLGLWFF-HDXRNPEWSA-N", "inchi": "InChI=1S/C20H31N3O6S2/c1-11(2)18-15(24)9-17(26)29-13-6-4-5-7-30-31-10-14(20(28)23-18)22-19(27)12(3)21-16(25)8-13/h4,6,11-15,18,24H,5,7-10H2,1-3H3,(H,21,25)(H,22,27)(H,23,28)/b6-4+/t12-,13-,14-,15+,18-/m1/s1", "smiles": "CC(C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C)C(=O)N2)OC(=O)C[C@@H]1O" }, { "compound_id": 2123815, "pref_name": "EMTRICITABINE", "inchikey": "XQSPYNMVSIKCOC-NTSWFWBYSA-N", "inchi": "InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1", "smiles": "Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F" }, { "compound_id": 2323799, "pref_name": "REMIMAZOLAM", "inchikey": "CYHWMBVXXDIZNZ-KRWDZBQOSA-N", "inchi": "InChI=1S/C21H19BrN4O2/c1-13-12-24-21-17(7-9-19(27)28-2)25-20(16-5-3-4-10-23-16)15-11-14(22)6-8-18(15)26(13)21/h3-6,8,10-12,17H,7,9H2,1-2H3/t17-/m0/s1", "smiles": "COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21" }, { "compound_id": 2319817, "pref_name": "LYSINE", "inchikey": "KDXKERNSBIXSRK-YFKPBYRVSA-N", "inchi": "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1", "smiles": "NCCCC[C@H](N)C(=O)O" }, { "compound_id": 2321981, "pref_name": "QUINESTRADOL", "inchikey": "ODYKCPYPRCJXLY-PZORDLPLSA-N", "inchi": "InChI=1S/C23H32O3/c1-23-11-10-18-17-9-7-16(26-15-4-2-3-5-15)12-14(17)6-8-19(18)20(23)13-21(24)22(23)25/h7,9,12,15,18-22,24-25H,2-6,8,10-11,13H2,1H3/t18-,19-,20+,21-,22+,23+/m1/s1", "smiles": "C[C@]12CC[C@@H]3c4ccc(OC5CCCC5)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O" }, { "compound_id": 2123450, "pref_name": "CHOLINE C-11", "inchikey": "SGMZJAMFUVOLNK-ULWFUOSBSA-M", "inchi": "InChI=1S/C5H14NO.ClH/c1-6(2,3)4-5-7;/h7H,4-5H2,1-3H3;1H/q+1;/p-1/i1-1;", "smiles": "C[N+](C)([11CH3])CCO.[Cl-]" }, { "compound_id": 2320805, "pref_name": "PHENOXYETHANOL", "inchikey": "QCDWFXQBSFUVSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2", "smiles": "OCCOc1ccccc1" }, { "compound_id": 2324592, "pref_name": "SABIZABULIN", "inchikey": "WQGVHOVEXMOLOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N3O4/c1-26-17-8-12(9-18(27-2)20(17)28-3)19(25)16-11-23-21(24-16)14-10-22-15-7-5-4-6-13(14)15/h4-11,22H,1-3H3,(H,23,24)", "smiles": "COc1cc(C(=O)c2c[nH]c(-c3c[nH]c4ccccc34)n2)cc(OC)c1OC" }, { "compound_id": 2320539, "pref_name": "ALUMINUM ACETATE", "inchikey": "WCOATMADISNSBV-UHFFFAOYSA-K", "inchi": "InChI=1S/3C2H4O2.Al/c3*1-2(3)4;/h3*1H3,(H,3,4);/q;;;+3/p-3", "smiles": "CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Al+3]" }, { "compound_id": 2133340, "pref_name": "COUMARIN", "inchikey": "ZYGHJZDHTFUPRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H", "smiles": "O=c1ccc2ccccc2o1" }, { "compound_id": 2126019, "pref_name": "BMS-275183", "inchikey": "AHXICHPPXIGCBN-GPWPDEGDSA-N", "inchi": "InChI=1S/C43H59NO16/c1-21-24(57-35(50)28(47)31(38(3,4)5)44-36(51)59-39(6,7)8)19-43(53)33(58-34(49)23-16-14-13-15-17-23)30-41(11,32(48)29(56-22(2)45)27(21)40(43,9)10)25(46)18-26-42(30,20-55-26)60-37(52)54-12/h13-17,24-26,28-31,33,46-47,53H,18-20H2,1-12H3,(H,44,51)/t24-,25-,26+,28+,29+,30-,31+,33-,41+,42-,43+/m0/s1", "smiles": "COC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C" }, { "compound_id": 2125867, "pref_name": "ATN-161", "inchikey": "MMHDBUJXLOFTLC-WOYTXXSLSA-N", "inchi": "InChI=1S/C23H35N9O8S/c1-11(34)32-4-2-3-17(32)23(40)29-14(5-12-7-26-10-27-12)20(37)30-15(8-33)21(38)31-16(9-41)22(39)28-13(19(25)36)6-18(24)35/h7,10,13-17,33,41H,2-6,8-9H2,1H3,(H2,24,35)(H2,25,36)(H,26,27)(H,28,39)(H,29,40)(H,30,37)(H,31,38)/t13-,14-,15-,16-,17-/m0/s1", "smiles": "CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(N)=O" }, { "compound_id": 2126734, "pref_name": "FLORBETAPIR", "inchikey": "YNDIAUKFXKEXSV-NSCUHMNNSA-N", "inchi": "InChI=1S/C20H25FN2O3/c1-22-19-7-4-17(5-8-19)2-3-18-6-9-20(23-16-18)26-15-14-25-13-12-24-11-10-21/h2-9,16,22H,10-15H2,1H3/b3-2+", "smiles": "CNc1ccc(/C=C/c2ccc(OCCOCCOCCF)nc2)cc1" }, { "compound_id": 2138313, "pref_name": "BETA-OXIDATION METABOLITE", "inchikey": "MDKKLGMBTLCUOE-GSZKFUDVSA-N", "inchi": "InChI=1S/C23H32O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16,19-20,22,24H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,19-,20-,22-/m0/s1", "smiles": "CC[C@H](C)C(=O)O[C@H]1CC(=O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)CC(=O)CC(=O)O)[C@H]21" }, { "compound_id": 2125464, "pref_name": "TILUDRONATE DISODIUM", "inchikey": "SKUHWSDHMJMHIW-UHFFFAOYSA-L", "inchi": "InChI=1S/C7H9ClO6P2S.2Na/c8-5-1-3-6(4-2-5)17-7(15(9,10)11)16(12,13)14;;/h1-4,7H,(H2,9,10,11)(H2,12,13,14);;/q;2*+1/p-2", "smiles": "O=P([O-])(O)C(Sc1ccc(Cl)cc1)P(=O)([O-])O.[Na+].[Na+]" }, { "compound_id": 2324033, "pref_name": "AT-13148", "inchikey": "IIRWNGPLJQXWFJ-KRWDZBQOSA-N", "inchi": "InChI=1S/C17H16ClN3O/c18-16-7-5-15(6-8-16)17(22,11-19)14-3-1-12(2-4-14)13-9-20-21-10-13/h1-10,22H,11,19H2,(H,20,21)/t17-/m0/s1", "smiles": "NC[C@@](O)(c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1" }, { "compound_id": 2123424, "pref_name": "CHLORPHENESIN CARBAMATE", "inchikey": "SKPLBLUECSEIFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12ClNO4/c11-7-1-3-9(4-2-7)15-5-8(13)6-16-10(12)14/h1-4,8,13H,5-6H2,(H2,12,14)", "smiles": "NC(=O)OCC(O)COc1ccc(Cl)cc1" }, { "compound_id": 2125481, "pref_name": "TOFACITINIB CITRATE", "inchikey": "SYIKUFDOYJFGBQ-YLAFAASESA-N", "inchi": "InChI=1S/C16H20N6O.C6H8O7/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t11-,13+;/m1./s1", "smiles": "C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O" }, { "compound_id": 2319302, "pref_name": "NAFTAZONE", "inchikey": "TZGBBMBARSFJBG-UKTHLTGXSA-N", "inchi": "InChI=1S/C11H9N3O2/c12-11(16)14-13-9-6-5-7-3-1-2-4-8(7)10(9)15/h1-6H,(H3,12,14,16)/b13-9+", "smiles": "NC(=O)N/N=C1\\C=Cc2ccccc2C1=O" }, { "compound_id": 2126694, "pref_name": "FENOLDOPAM", "inchikey": "TVURRHSHRRELCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2", "smiles": "Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1" }, { "compound_id": 2128344, "pref_name": "TALAPORFIN SODIUM", "inchikey": "KPALSRNVSRWOPA-YJFNSWLASA-J", "inchi": "InChI=1S/C38H41N5O9.4Na/c1-7-20-16(3)24-12-26-18(5)22(9-10-32(45)46)35(42-26)23(11-31(44)41-30(37(49)50)15-33(47)48)36-34(38(51)52)19(6)27(43-36)14-29-21(8-2)17(4)25(40-29)13-28(20)39-24;;;;/h7,12-14,18,22,30,39,43H,1,8-11,15H2,2-6H3,(H,41,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52);;;;/q;4*+1/p-4/b24-12-,25-13-,26-12-,27-14-,28-13-,29-14-,35-23-,36-23-;;;;/t18-,22-,30-;;;;/m0..../s1", "smiles": "C=Cc1c(C)c2cc3nc(c(CC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)[O-])[C@@H](CCC(=O)[O-])[C@@H]3C.[Na+].[Na+].[Na+].[Na+]" }, { "compound_id": 2124248, "pref_name": "IDELALISIB", "inchikey": "IFSDAJWBUCMOAH-HNNXBMFYSA-N", "inchi": "InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1", "smiles": "CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1" }, { "compound_id": 2318633, "pref_name": "TARTRATE", "inchikey": "FEWJPZIEWOKRBE-JCYAYHJZSA-N", "inchi": "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1", "smiles": "O=C(O)[C@H](O)[C@@H](O)C(=O)O" }, { "compound_id": 2320868, "pref_name": "DEXPRAMIPEXOLE DIHYDROCHLORIDE", "inchikey": "APVQOOKHDZVJEX-LSBIWMFESA-N", "inchi": "InChI=1S/C10H17N3S.2ClH.H2O/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8;;;/h7,12H,2-6H2,1H3,(H2,11,13);2*1H;1H2/t7-;;;/m1.../s1", "smiles": "CCCN[C@@H]1CCc2nc(N)sc2C1.Cl.Cl.O" }, { "compound_id": 2124408, "pref_name": "KETOTIFEN FUMARATE", "inchikey": "YNQQEYBLVYAWNX-WLHGVMLRSA-N", "inchi": "InChI=1S/C19H19NOS.C4H4O4/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19;5-3(6)1-2-4(7)8/h2-5,8,11H,6-7,9-10,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+", "smiles": "CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1.O=C(O)/C=C/C(=O)O" }, { "compound_id": 2321155, "pref_name": "SONOLISIB", "inchikey": "QIUASFSNWYMDFS-NILGECQDSA-N", "inchi": "InChI=1S/C29H35NO8/c1-7-11-30(12-8-2)14-17-23-26(34)25(33)22-18-9-10-20(32)28(18,4)13-19(37-16(3)31)24(22)29(23,5)21(15-36-6)38-27(17)35/h7-8,14,18-19,21,34H,1-2,9-13,15H2,3-6H3/b17-14+/t18-,19+,21+,28-,29-/m0/s1", "smiles": "C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C" }, { "compound_id": 2123232, "pref_name": "BRIVARACETAM", "inchikey": "MSYKRHVOOPPJKU-BDAKNGLRSA-N", "inchi": "InChI=1S/C11H20N2O2/c1-3-5-8-6-10(14)13(7-8)9(4-2)11(12)15/h8-9H,3-7H2,1-2H3,(H2,12,15)/t8-,9+/m1/s1", "smiles": "CCC[C@@H]1CC(=O)N([C@@H](CC)C(N)=O)C1" }, { "compound_id": 2322010, "pref_name": "FEPRAZONE", "inchikey": "RBBWCVQDXDFISW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2O2/c1-15(2)13-14-18-19(23)21(16-9-5-3-6-10-16)22(20(18)24)17-11-7-4-8-12-17/h3-13,18H,14H2,1-2H3", "smiles": "CC(C)=CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O" }, { "compound_id": 2123255, "pref_name": "BUPROPION HYDROCHLORIDE", "inchikey": "HEYVINCGKDONRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18ClNO.ClH/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10;/h5-9,15H,1-4H3;1H", "smiles": "CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.Cl" }, { "compound_id": 2127489, "pref_name": "NAVARIXIN", "inchikey": "RXIUEIPPLAFSDF-CYBMUJFWSA-N", "inchi": "InChI=1S/C21H23N3O5/c1-5-13(15-10-9-11(2)29-15)22-16-17(20(27)19(16)26)23-14-8-6-7-12(18(14)25)21(28)24(3)4/h6-10,13,22-23,25H,5H2,1-4H3/t13-/m1/s1", "smiles": "CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1" }, { "compound_id": 2324898, "pref_name": "SPH-3127", "inchikey": "GRTDDIZIUSADLD-CRAIPNDOSA-N", "inchi": "InChI=1S/C22H32N6O4/c1-14-5-8-17-19(26-27(20(17)25-14)11-4-9-24-22(30)31-3)15(2)28(16-6-7-16)21(29)18-13-23-10-12-32-18/h5,8,15-16,18,23H,4,6-7,9-13H2,1-3H3,(H,24,30)/t15-,18-/m1/s1", "smiles": "COC(=O)NCCCn1nc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c2ccc(C)nc21" }, { "compound_id": 2322403, "pref_name": "PHYSOSTIGMINE SALICYLATE", "inchikey": "HZOTZTANVBDFOF-PBCQUBLHSA-N", "inchi": "InChI=1S/C15H21N3O2.C7H6O3/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2;8-6-4-2-1-3-5(6)7(9)10/h5-6,9,13H,7-8H2,1-4H3,(H,16,19);1-4,8H,(H,9,10)/t13-,15+;/m1./s1", "smiles": "CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C.O=C(O)c1ccccc1O" }, { "compound_id": 2138330, "pref_name": "5-(M-HYDROXYPHENYL)-5-PHENYLDANTOIN", "inchikey": "FSPRLRPJSPWQNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O3/c18-12-8-4-7-11(9-12)15(10-5-2-1-3-6-10)13(19)16-14(20)17-15/h1-9,18H,(H2,16,17,19,20)", "smiles": "O=C1NC(=O)C(c2ccccc2)(c2cccc(O)c2)N1" }, { "compound_id": 2322119, "pref_name": "CALCIMYCIN", "inchikey": "HIYAVKIYRIFSCZ-CYEMHPAKSA-N", "inchi": "InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16-,17-,18-,22-,27+,29+/m1/s1", "smiles": "CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O" }, { "compound_id": 2123114, "pref_name": "AZATADINE MALEATE", "inchikey": "SGHXFFAHXTZRQM-SPIKMXEPSA-N", "inchi": "InChI=1S/C20H22N2.2C4H4O4/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19;2*5-3(6)1-2-4(7)8/h2-7,12H,8-11,13-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-", "smiles": "CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1.O=C(O)/C=C\\C(=O)O.O=C(O)/C=C\\C(=O)O" }, { "compound_id": 2321245, "pref_name": "CP-609754", "inchikey": "JAHDAIPFBPPQHQ-GDLZYMKVSA-N", "inchi": "InChI=1S/C29H22ClN3O2/c1-4-19-6-5-7-20(14-19)24-16-28(34)33(3)26-13-10-22(15-25(24)26)29(35,27-17-31-18-32(27)2)21-8-11-23(30)12-9-21/h1,5-18,35H,2-3H3/t29-/m1/s1", "smiles": "C#Cc1cccc(-c2cc(=O)n(C)c3ccc([C@](O)(c4ccc(Cl)cc4)c4cncn4C)cc23)c1" }, { "compound_id": 2321475, "pref_name": "SULOCTIDIL", "inchikey": "BFCDFTHTSVTWOG-YLJYHZDGSA-N", "inchi": "InChI=1S/C20H35NOS/c1-5-6-7-8-9-10-15-21-17(4)20(22)18-11-13-19(14-12-18)23-16(2)3/h11-14,16-17,20-22H,5-10,15H2,1-4H3/t17-,20-/m1/s1", "smiles": "CCCCCCCCN[C@H](C)[C@@H](O)c1ccc(SC(C)C)cc1" }, { "compound_id": 2319522, "pref_name": "SULCARDINE SULFATE", "inchikey": "BQCSIJGCWZAHPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H33N3O4S.H2O4S/c1-31-22-6-8-23(9-7-22)32(29,30)25-16-19-14-20(17-26-10-2-3-11-26)24(28)21(15-19)18-27-12-4-5-13-27;1-5(2,3)4/h6-9,14-15,25,28H,2-5,10-13,16-18H2,1H3;(H2,1,2,3,4)", "smiles": "COc1ccc(S(=O)(=O)NCc2cc(CN3CCCC3)c(O)c(CN3CCCC3)c2)cc1.O=S(=O)(O)O" }, { "compound_id": 2318847, "pref_name": "DANICOPAN", "inchikey": "PIBARDGJJAGJAJ-NQIIRXRSSA-N", "inchi": "InChI=1S/C26H23BrFN7O3/c1-14(36)25-19-8-16(17-10-29-15(2)30-11-17)6-7-20(19)35(33-25)13-24(37)34-12-18(28)9-21(34)26(38)32-23-5-3-4-22(27)31-23/h3-8,10-11,18,21H,9,12-13H2,1-2H3,(H,31,32,38)/t18-,21+/m1/s1", "smiles": "CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12" }, { "compound_id": 2127073, "pref_name": "ITOPRIDE", "inchikey": "QQQIECGTIMUVDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26N2O4/c1-22(2)11-12-26-17-8-5-15(6-9-17)14-21-20(23)16-7-10-18(24-3)19(13-16)25-4/h5-10,13H,11-12,14H2,1-4H3,(H,21,23)", "smiles": "COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC" }, { "compound_id": 2125815, "pref_name": "APADENOSON", "inchikey": "FLEVIENZILQUKB-XTWQNQIISA-N", "inchi": "InChI=1S/C23H30N6O6/c1-3-25-21(32)18-16(30)17(31)22(35-18)29-11-26-15-19(24)27-14(28-20(15)29)6-4-5-12-7-9-13(10-8-12)23(33)34-2/h11-13,16-18,22,30-31H,3,5,7-10H2,1-2H3,(H,25,32)(H2,24,27,28)/t12-,13-,16-,17+,18-,22+/m0/s1", "smiles": "CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC[C@H]4CC[C@H](C(=O)OC)CC4)nc32)[C@H](O)[C@@H]1O" }, { "compound_id": 2127425, "pref_name": "MOLSIDOMINE", "inchikey": "XLFWDASMENKTKL-NTMALXAHSA-N", "inchi": "InChI=1S/C9H14N4O4/c1-2-16-9(14)10-8-7-13(11-17-8)12-3-5-15-6-4-12/h7H,2-6H2,1H3/b10-8-", "smiles": "CCOC(=O)/N=c1/c[n+](N2CCOCC2)[n-]o1" }, { "compound_id": 2126505, "pref_name": "DOPAMINE", "inchikey": "VYFYYTLLBUKUHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2", "smiles": "NCCc1ccc(O)c(O)c1" }, { "compound_id": 2124711, "pref_name": "MUPIROCIN CALCIUM", "inchikey": "DDHVILIIHBIMQU-YJGQQKNPSA-L", "inchi": "InChI=1S/2C26H44O9.Ca.2H2O/c2*1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27;;;/h2*13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29);;2*1H2/q;;+2;;/p-2/b2*16-13+;;;/t2*17-,18-,19-,20-,21-,24+,25-,26-;;;/m00.../s1", "smiles": "C/C(=C\\C(=O)OCCCCCCCCC(=O)[O-])C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O.C/C(=C\\C(=O)OCCCCCCCCC(=O)[O-])C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O.O.O.[Ca+2]" }, { "compound_id": 2322288, "pref_name": "REGRELOR DISODIUM", "inchikey": "MKQKPLQMNCXTJE-VEZQGTPESA-L", "inchi": "InChI=1S/C22H25N6O8P.2Na/c1-2-23-22(29)27-19-16-20(25-11-24-19)28(12-26-16)21-18-17(14(34-21)10-33-37(30,31)32)35-15(36-18)9-8-13-6-4-3-5-7-13;;/h3-9,11-12,14-15,17-18,21H,2,10H2,1H3,(H2,30,31,32)(H2,23,24,25,27,29);;/q;2*+1/p-2/b9-8+;;/t14-,15+,17-,18-,21-;;/m1../s1", "smiles": "CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21.[Na+].[Na+]" }, { "compound_id": 2126044, "pref_name": "BMS-986115", "inchikey": "SRJNRAQUSAVENA-GSHUGGBRSA-N", "inchi": "InChI=1S/C26H25F7N4O3/c1-13-4-2-7-18-19(13)36-24(40)22(35-20(18)14-5-3-6-15(27)12-14)37-23(39)17(9-11-26(31,32)33)16(21(34)38)8-10-25(28,29)30/h2-7,12,16-17,22H,8-11H2,1H3,(H2,34,38)(H,36,40)(H,37,39)/t16-,17+,22+/m0/s1", "smiles": "Cc1cccc2c1NC(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(N)=O)N=C2c1cccc(F)c1" }, { "compound_id": 2125233, "pref_name": "SIBUTRAMINE HYDROCHLORIDE", "inchikey": "UWAOJIWUVCMBAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26ClN.ClH/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14;/h6-9,13,16H,5,10-12H2,1-4H3;1H", "smiles": "CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1.Cl" }, { "compound_id": 2321076, "pref_name": "DOXACURIUM", "inchikey": "GBLRQXKSCRCLBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C56H78N2O16/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6/h29-34,39-40H,15-28H2,1-14H3/q+2", "smiles": "COc1cc(CC2c3c(cc(OC)c(OC)c3OC)CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)c(OC)c3C2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC" }, { "compound_id": 2319421, "pref_name": "PERHEXILINE MALEATE", "inchikey": "JDZOTSLZMQDFLG-BTJKTKAUSA-N", "inchi": "InChI=1S/C19H35N.C4H4O4/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18;5-3(6)1-2-4(7)8/h16-20H,1-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1-", "smiles": "C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1.O=C(O)/C=C\\C(=O)O" }, { "compound_id": 2133113, "pref_name": "CETYLPYRIDINIUM CHLORIDE", "inchikey": "NFCRBQADEGXVDL-UHFFFAOYSA-M", "inchi": "InChI=1S/C21H38N.ClH.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H;1H2/q+1;;/p-1", "smiles": "CCCCCCCCCCCCCCCC[n+]1ccccc1.O.[Cl-]" }, { "compound_id": 2124868, "pref_name": "OXYPHENBUTAZONE", "inchikey": "HFHZKZSRXITVMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3", "smiles": "CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O" }, { "compound_id": 2127215, "pref_name": "LIRAGLUTIDE", "inchikey": "VXEVKSKAINMPFG-QWUNSSNDSA-N", "inchi": "InChI=1S/C172H267N43O51/c1-18-20-21-22-23-24-25-26-27-28-29-30-37-53-129(224)195-116(170(265)266)59-64-128(223)180-68-41-40-50-111(153(248)199-115(62-67-135(232)233)154(249)204-120(73-100-44-33-31-34-45-100)159(254)214-140(93(11)19-2)167(262)192-97(15)146(241)201-122(76-103-79-183-108-49-39-38-48-106(103)108)157(252)203-118(72-90(5)6)158(253)212-138(91(7)8)165(260)200-110(52-43-70-182-172(177)178)149(244)184-81-130(225)193-109(51-42-69-181-171(175)176)148(243)187-84-137(236)237)196-144(239)95(13)189-143(238)94(12)191-152(247)114(58-63-127(174)222)194-131(226)82-185-151(246)113(61-66-134(230)231)198-155(250)117(71-89(3)4)202-156(251)119(75-102-54-56-105(221)57-55-102)205-162(257)124(85-216)208-164(259)126(87-218)209-166(261)139(92(9)10)213-161(256)123(78-136(234)235)206-163(258)125(86-217)210-169(264)142(99(17)220)215-160(255)121(74-101-46-35-32-36-47-101)207-168(263)141(98(16)219)211-132(227)83-186-150(245)112(60-65-133(228)229)197-145(240)96(14)190-147(242)107(173)77-104-80-179-88-188-104/h31-36,38-39,44-49,54-57,79-80,88-99,107,109-126,128,138-142,180,183,216-221,223H,18-30,37,40-43,50-53,58-78,81-87,173H2,1-17H3,(H2,174,222)(H,179,188)(H,184,244)(H,185,246)(H,186,245)(H,187,243)(H,189,238)(H,190,242)(H,191,247)(H,192,262)(H,193,225)(H,194,226)(H,195,224)(H,196,239)(H,197,240)(H,198,250)(H,199,248)(H,200,260)(H,201,241)(H,202,251)(H,203,252)(H,204,249)(H,205,257)(H,206,258)(H,207,263)(H,208,259)(H,209,261)(H,210,264)(H,211,227)(H,212,253)(H,213,256)(H,214,254)(H,215,255)(H,228,229)(H,230,231)(H,232,233)(H,234,235)(H,236,237)(H,265,266)(H4,175,176,181)(H4,177,178,182)/t93-,94-,95-,96-,97-,98+,99+,107-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,128?,138-,139-,140-,141-,142-/m0/s1", "smiles": "CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O)C(C)C)[C@@H](C)CC)C(=O)O" }, { "compound_id": 2138034, "pref_name": "(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(2-(DIMETHYLAMINO)ETHYLAMINO)-13,14-DIHYDROXY-8-METHOXY-4,10,12,16-TETRAMETHYL-3,20,22-TRIOXO-2-AZABICYCLO[16.3.1]DOCOSA-1(21),4,6,10,18-PENTAEN-9-YL CARBAMATE", "inchikey": "XHDVGFMTDZHEFC-KWBXMQLWSA-N", "inchi": "InChI=1S/C31H46N4O8/c1-17-13-21-26(33-11-12-35(5)6)23(36)16-22(28(21)39)34-30(40)18(2)9-8-10-25(42-7)29(43-31(32)41)20(4)15-19(3)27(38)24(37)14-17/h8-10,15-17,19,24-25,27,29,33,37-38H,11-14H2,1-7H3,(H2,32,41)(H,34,40)/b10-8-,18-9+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1", "smiles": "CO[C@H]1/C=C\\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](O)[C@H](O)[C@@H](C)/C=C(\\C)[C@@H]1OC(N)=O)C2=O" }, { "compound_id": 2128055, "pref_name": "RILMENIDINE", "inchikey": "CQXADFVORZEARL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N2O/c1-2-7(1)9(8-3-4-8)12-10-11-5-6-13-10/h7-9H,1-6H2,(H,11,12)", "smiles": "C1COC(NC(C2CC2)C2CC2)=N1" }, { "compound_id": 2128503, "pref_name": "TOPIROXOSTAT", "inchikey": "UBVZQGOVTLIHLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8N6/c14-8-11-7-10(3-6-16-11)13-17-12(18-19-13)9-1-4-15-5-2-9/h1-7H,(H,17,18,19)", "smiles": "N#Cc1cc(-c2n[nH]c(-c3ccncc3)n2)ccn1" }, { "compound_id": 2320948, "pref_name": "TT-232", "inchikey": "SNAJPQVDGYDQSW-DYCFWDQMSA-N", "inchi": "InChI=1S/C45H58N10O9S2/c1-25(56)38(39(48)58)55-45(64)37-24-66-65-23-36(53-40(59)31(47)19-26-9-3-2-4-10-26)44(63)51-34(20-27-14-16-29(57)17-15-27)42(61)52-35(21-28-22-49-32-12-6-5-11-30(28)32)43(62)50-33(41(60)54-37)13-7-8-18-46/h2-6,9-12,14-17,22,25,31,33-38,49,56-57H,7-8,13,18-21,23-24,46-47H2,1H3,(H2,48,58)(H,50,62)(H,51,63)(H,52,61)(H,53,59)(H,54,60)(H,55,64)/t25-,31-,33+,34+,35-,36+,37+,38+/m1/s1", "smiles": "C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N1)C(N)=O" }, { "compound_id": 2323680, "pref_name": "CARFILZOMIB", "inchikey": "BLMPQMFVWMYDKT-NZTKNTHTSA-N", "inchi": "InChI=1S/C40H57N5O7/c1-27(2)22-32(36(47)40(5)26-52-40)42-39(50)34(24-30-14-10-7-11-15-30)44-38(49)33(23-28(3)4)43-37(48)31(17-16-29-12-8-6-9-13-29)41-35(46)25-45-18-20-51-21-19-45/h6-15,27-28,31-34H,16-26H2,1-5H3,(H,41,46)(H,42,50)(H,43,48)(H,44,49)/t31-,32-,33-,34-,40+/m0/s1", "smiles": "CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1" }, { "compound_id": 2319880, "pref_name": "CERIVASTATIN", "inchikey": "SEERZIQQUAZTOL-ANMDKAQQSA-N", "inchi": "InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1", "smiles": "COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1" }, { "compound_id": 2320402, "pref_name": "FLUOROESTRADIOL F-18", "inchikey": "KDLLNMRYZGUVMA-ZYMZXAKXSA-N", "inchi": "InChI=1S/C18H23FO2/c1-18-7-6-13-12-5-3-11(20)8-10(12)2-4-14(13)15(18)9-16(19)17(18)21/h3,5,8,13-17,20-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1/i19-1", "smiles": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H]([18F])[C@@H]2O" }, { "compound_id": 2126751, "pref_name": "FLUPIRTINE", "inchikey": "JUUFBMODXQKSTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17FN4O2/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20)", "smiles": "CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N" }, { "compound_id": 2128554, "pref_name": "TRIMIPRAMINE", "inchikey": "ZSCDBOWYZJWBIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3", "smiles": "CC(CN(C)C)CN1c2ccccc2CCc2ccccc21" }, { "compound_id": 2125816, "pref_name": "APAZIQUONE", "inchikey": "MXPOCMVWFLDDLZ-NSCUHMNNSA-N", "inchi": "InChI=1S/C15H16N2O4/c1-16-10(3-2-6-18)9(8-19)13-14(16)12(20)7-11(15(13)21)17-4-5-17/h2-3,7,18-19H,4-6,8H2,1H3/b3-2+", "smiles": "Cn1c(/C=C/CO)c(CO)c2c1C(=O)C=C(N1CC1)C2=O" }, { "compound_id": 2318673, "pref_name": "DURAPATITE", "inchikey": "XYJRXVWERLGGKC-UHFFFAOYSA-D", "inchi": "InChI=1S/5Ca.3H3O4P.H2O/c;;;;;3*1-5(2,3)4;/h;;;;;3*(H3,1,2,3,4);1H2/q5*+2;;;;/p-10", "smiles": "O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[OH-]" }, { "compound_id": 2125667, "pref_name": "ABT-288", "inchikey": "GNIRITULTPTAQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24N4O/c1-25-15-19-12-14-26(22(19)16-25)20-8-4-17(5-9-20)18-6-10-21(11-7-18)27-23(28)3-2-13-24-27/h2-11,13,19,22H,12,14-16H2,1H3", "smiles": "CN1CC2CCN(c3ccc(-c4ccc(-n5ncccc5=O)cc4)cc3)C2C1" }, { "compound_id": 2320138, "pref_name": "ABT 737", "inchikey": "HPLNQCPCUACXLM-PGUFJCEWSA-N", "inchi": "InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1", "smiles": "CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]" }, { "compound_id": 2122891, "pref_name": "ALATROFLOXACIN MESYLATE", "inchikey": "CYETUYYEVKNSHZ-LGOOQLFJSA-N", "inchi": "InChI=1S/C26H25F3N6O5.CH4O3S/c1-10(30)24(37)31-11(2)25(38)32-20-14-7-34(8-15(14)20)23-18(29)6-13-21(36)16(26(39)40)9-35(22(13)33-23)19-4-3-12(27)5-17(19)28;1-5(2,3)4/h3-6,9-11,14-15,20H,7-8,30H2,1-2H3,(H,31,37)(H,32,38)(H,39,40);1H3,(H,2,3,4)/t10-,11-,14-,15+,20+;/m0./s1", "smiles": "CS(=O)(=O)O.C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H]1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]21" }, { "compound_id": 2324242, "pref_name": "ATF-936", "inchikey": "IIBRYYCFSIBSFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H30N2O4/c1-6-16-36-24-13-14-26-25(18-24)29(23-11-9-22(10-12-23)20(3)4)31-30(33)32(26)19-21-8-15-27(34-5)28(17-21)35-7-2/h1,8-15,17-18,20H,7,16,19H2,2-5H3", "smiles": "C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccc(OC)c(OCC)c1" }, { "compound_id": 2123381, "pref_name": "CEPHALOGLYCIN", "inchikey": "FUBBGQLTSCSAON-PBFPGSCMSA-N", "inchi": "InChI=1S/C18H19N3O6S/c1-9(22)27-7-11-8-28-17-13(16(24)21(17)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10/h2-6,12-13,17H,7-8,19H2,1H3,(H,20,23)(H,25,26)/t12-,13-,17-/m1/s1", "smiles": "CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1" }, { "compound_id": 2318592, "pref_name": "GW813893", "inchikey": "ACEFOQMQINFMRW-DYCFVMESSA-N", "inchi": "InChI=1S/C17H22ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,5,11-12,14,19H,4,6-10H2,1H3/b11-5+/t12-,14-/m0/s1", "smiles": "C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)C1=O" }, { "compound_id": 2138324, "pref_name": "2-AMINO METABOLITE", "inchikey": "ZCIPYVXKMWNKLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N4O2/c1-15-7-3-5-6(4-8(7)16-2)13-10(12)14-9(5)11/h3-4H,1-2H3,(H4,11,12,13,14)", "smiles": "COc1cc2nc(N)nc(N)c2cc1OC" }, { "compound_id": 2133392, "pref_name": "LEQ506", "inchikey": "POERAARDVFVDLO-QGZVFWFLSA-N", "inchi": "InChI=1S/C25H32N6O/c1-17-16-30(11-12-31(17)23-15-26-22(14-27-23)25(4,5)32)24-19(3)18(2)21(28-29-24)13-20-9-7-6-8-10-20/h6-10,14-15,17,32H,11-13,16H2,1-5H3/t17-/m1/s1", "smiles": "Cc1c(Cc2ccccc2)nnc(N2CCN(c3cnc(C(C)(C)O)cn3)[C@H](C)C2)c1C" }, { "compound_id": 2324259, "pref_name": "IPATASERTIB", "inchikey": "GRZXWCHAXNAUHY-NSISKUIASA-N", "inchi": "InChI=1S/C24H32ClN5O2/c1-15(2)26-13-19(17-4-6-18(25)7-5-17)24(32)30-10-8-29(9-11-30)23-21-16(3)12-20(31)22(21)27-14-28-23/h4-7,14-16,19-20,26,31H,8-13H2,1-3H3/t16-,19-,20-/m1/s1", "smiles": "CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1" }, { "compound_id": 2127178, "pref_name": "LEUKOTRIENE D4", "inchikey": "YEESKJGWJFYOOK-IJHYULJSSA-N", "inchi": "InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1", "smiles": "CCCCC/C=C\\C/C=C\\C=C\\C=C\\[C@@H](SC[C@H](N)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O" }, { "compound_id": 2320471, "pref_name": "VODOBATINIB", "inchikey": "ZQOBVMHBVWNVBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H20ClN3O2/c1-17-10-12-22(26(32)30-31-27(33)25-18(2)6-5-8-23(25)28)15-20(17)13-11-19-14-21-7-3-4-9-24(21)29-16-19/h3-10,12,14-16H,1-2H3,(H,30,32)(H,31,33)", "smiles": "Cc1ccc(C(=O)NNC(=O)c2c(C)cccc2Cl)cc1C#Cc1cnc2ccccc2c1" }, { "compound_id": 2324503, "pref_name": "BAY1436032", "inchikey": "RNMAUIMMNAHKQR-QFBILLFUSA-N", "inchi": "InChI=1S/C26H30F3N3O3/c1-16-12-19(15-25(2,3)14-16)32-22-10-4-17(5-11-23(33)34)13-21(22)31-24(32)30-18-6-8-20(9-7-18)35-26(27,28)29/h4,6-10,13,16,19H,5,11-12,14-15H2,1-3H3,(H,30,31)(H,33,34)/t16-,19+/m0/s1", "smiles": "C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)C1" }, { "compound_id": 2127766, "pref_name": "PF-03715455", "inchikey": "VGEXRDWWPSGZDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H34ClN7O3S2/c1-35(2,3)30-19-32(43(41-30)23-12-14-27(45)26(36)18-23)38-34(46)37-20-22-8-4-6-10-28(22)48-24-13-15-31-39-40-33(42(31)21-24)25-9-5-7-11-29(25)47-17-16-44/h4-15,18-19,21,44-45H,16-17,20H2,1-3H3,(H2,37,38,46)", "smiles": "CC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(-c4ccccc4SCCO)n3c2)n(-c2ccc(O)c(Cl)c2)n1" }, { "compound_id": 2126741, "pref_name": "FLUDROCORTISONE", "inchikey": "AAXVEMMRQDVLJB-BULBTXNYSA-N", "inchi": "InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1", "smiles": "C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO" }, { "compound_id": 2324090, "pref_name": "DINOPROST", "inchikey": "PXGPLTODNUVGFL-YNNPMVKQSA-N", "inchi": "InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1", "smiles": "CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\\CCCC(=O)O" }, { "compound_id": 2321591, "pref_name": "GUANETHIDINE", "inchikey": "ACGDKVXYNVEAGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13)", "smiles": "NC(N)=NCCN1CCCCCCC1" }, { "compound_id": 2124714, "pref_name": "MYCOPHENOLIC ACID", "inchikey": "HPNSFSBZBAHARI-RUDMXATFSA-N", "inchi": "InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+", "smiles": "COc1c(C)c2c(c(O)c1C/C=C(\\C)CCC(=O)O)C(=O)OC2" }, { "compound_id": 2322256, "pref_name": "TERFENADINE", "inchikey": "GUGOEEXESWIERI-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3", "smiles": "CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1" }, { "compound_id": 2319647, "pref_name": "INDIGOTINDISULFONATE", "inchikey": "CFZXDJWFRVEWSR-BUHFOSPRSA-N", "inchi": "InChI=1S/C16H10N2O8S2/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14/h1-6,17-18H,(H,21,22,23)(H,24,25,26)/b14-13+", "smiles": "O=C1/C(=C2\\Nc3ccc(S(=O)(=O)O)cc3C2=O)Nc2ccc(S(=O)(=O)O)cc21" }, { "compound_id": 2320090, "pref_name": "THYMOL", "inchikey": "MGSRCZKZVOBKFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3", "smiles": "Cc1ccc(C(C)C)c(O)c1" }, { "compound_id": 2124895, "pref_name": "PAROMOMYCIN SULFATE", "inchikey": "LJRDOKAZOAKLDU-UDXJMMFXSA-N", "inchi": "InChI=1S/C23H45N5O14.H2O4S/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22;1-5(2,3)4/h5-23,29-36H,1-4,24-28H2;(H2,1,2,3,4)/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+;/m1./s1", "smiles": "NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O.O=S(=O)(O)O" }, { "compound_id": 2127043, "pref_name": "IOMAZENIL", "inchikey": "FRIZVHMAECRUBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14IN3O3/c1-3-22-15(21)13-11-7-18(2)14(20)12-9(16)5-4-6-10(12)19(11)8-17-13/h4-6,8H,3,7H2,1-2H3", "smiles": "CCOC(=O)c1ncn2c1CN(C)C(=O)c1c(I)cccc1-2" }, { "compound_id": 2319420, "pref_name": "LEVOBETAXOLOL", "inchikey": "NWIUTZDMDHAVTP-KRWDZBQOSA-N", "inchi": "InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3/t17-/m0/s1", "smiles": "CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1" }, { "compound_id": 2123245, "pref_name": "BUMETANIDE", "inchikey": "MAEIEVLCKWDQJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)", "smiles": "CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1" }, { "compound_id": 2320036, "pref_name": "TIROPRAMIDE", "inchikey": "FDBWMYOFXWMGEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H41N3O3/c1-5-18-31(19-6-2)28(33)26(29-27(32)24-12-10-9-11-13-24)22-23-14-16-25(17-15-23)34-21-20-30(7-3)8-4/h9-17,26H,5-8,18-22H2,1-4H3,(H,29,32)", "smiles": "CCCN(CCC)C(=O)C(Cc1ccc(OCCN(CC)CC)cc1)NC(=O)c1ccccc1" }, { "compound_id": 2123187, "pref_name": "BETAMETHASONE SODIUM PHOSPHATE", "inchikey": "PLCQGRYPOISRTQ-LWCNAHDDSA-L", "inchi": "InChI=1S/C22H30FO8P.2Na/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;;/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);;/q;2*+1/p-2/t12-,15-,16-,17-,19-,20-,21-,22-;;/m0../s1", "smiles": "C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+]" }, { "compound_id": 2128186, "pref_name": "SETROBUVIR", "inchikey": "DEKOYVOWOVJMPM-RLHIPHHXSA-N", "inchi": "InChI=1S/C25H25FN4O6S2/c1-37(33,34)28-17-8-9-18-19(11-17)38(35,36)29-24(27-18)21-23(31)20-14-4-5-15(10-14)22(20)30(25(21)32)12-13-2-6-16(26)7-3-13/h2-3,6-9,11,14-15,20,22,28,31H,4-5,10,12H2,1H3,(H,27,29)/t14-,15+,20+,22-/m0/s1", "smiles": "CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3ccc(F)cc3)C1=O)N2" }, { "compound_id": 2123802, "pref_name": "ELIGLUSTAT TARTRATE", "inchikey": "KUBARPMUNHKBIQ-ZBPSDVLKSA-N", "inchi": "InChI=1S/2C23H36N2O4.C4H6O6/c2*1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20;5-1(3(7)8)2(6)4(9)10/h2*10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26);1-2,5-6H,(H,7,8)(H,9,10)/t2*19-,23-;/m11./s1", "smiles": "CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2.CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2.O=C(O)C(O)C(O)C(=O)O" }, { "compound_id": 2137806, "pref_name": "BRL19478", "inchikey": "MLTSMDXZECLWCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O2/c1-10(15)2-3-11-4-5-13-9-14(16)7-6-12(13)8-11/h4-9,16H,2-3H2,1H3", "smiles": "CC(=O)CCc1ccc2cc(O)ccc2c1" }, { "compound_id": 2324787, "pref_name": "ALDUMASTAT", "inchikey": "CMLVKUWQFZQPPS-YUNKPMOVSA-N", "inchi": "InChI=1S/C20H24F2N4O3/c1-12-11-25(6-7-26(12)16-9-14(21)8-15(22)10-16)17(27)4-5-20(13-2-3-13)18(28)23-19(29)24-20/h8-10,12-13H,2-7,11H2,1H3,(H2,23,24,28,29)/t12-,20-/m0/s1", "smiles": "C[C@H]1CN(C(=O)CC[C@@]2(C3CC3)NC(=O)NC2=O)CCN1c1cc(F)cc(F)c1" }, { "compound_id": 2128441, "pref_name": "TETRODOTOXIN", "inchikey": "CFMYXEVWODSLAX-QOZOJKKESA-N", "inchi": "InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2-,3-,4-,5+,6-,7+,9+,10-,11+/m1/s1", "smiles": "NC1=N[C@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@@H]([C@@H](O)[C@@]2(N1)[C@@H]4O)[C@]3(O)CO" }, { "compound_id": 2137785, "pref_name": "6'-EXOMETHYLENE SIMVASTATIN", "inchikey": "WDTQWJUBUXHODX-BGYTUHEHSA-N", "inchi": "InChI=1S/C25H36O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,16,18-21,23,26H,2,6,9-10,12-14H2,1,3-5H3/t16-,18+,19+,20-,21-,23-/m0/s1", "smiles": "C=C1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OC(=O)C(C)(C)CC)C1" }, { "compound_id": 2324402, "pref_name": "RUCAPARIB PHOSPHATE", "inchikey": "FCCGJTKEKXUBFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18FN3O.H3O4P/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15;1-5(2,3)4/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24);(H3,1,2,3,4)", "smiles": "CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1.O=P(O)(O)O" }, { "compound_id": 2127025, "pref_name": "INOSINE", "inchikey": "UGQMRVRMYYASKQ-KQYNXXCUSA-N", "inchi": "InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1", "smiles": "O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" }, { "compound_id": 2319899, "pref_name": "MIRIDESAP", "inchikey": "HZLAWYIBLZNRFZ-VXGBXAGGSA-N", "inchi": "InChI=1S/C16H24N2O6/c19-13(17-9-3-5-11(17)15(21)22)7-1-2-8-14(20)18-10-4-6-12(18)16(23)24/h11-12H,1-10H2,(H,21,22)(H,23,24)/t11-,12-/m1/s1", "smiles": "O=C(O)[C@H]1CCCN1C(=O)CCCCC(=O)N1CCC[C@@H]1C(=O)O" }, { "compound_id": 2125793, "pref_name": "ANAGLIPTIN", "inchikey": "LDXYBEHACFJIEL-HNNXBMFYSA-N", "inchi": "InChI=1S/C19H25N7O2/c1-13-7-16-21-9-14(11-26(16)24-13)18(28)22-12-19(2,3)23-10-17(27)25-6-4-5-15(25)8-20/h7,9,11,15,23H,4-6,10,12H2,1-3H3,(H,22,28)/t15-/m0/s1", "smiles": "Cc1cc2ncc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)cn2n1" }, { "compound_id": 2321462, "pref_name": "ABIVERTINIB MALEATE", "inchikey": "QITOONQVTOGMOJ-IUJXYRIYSA-N", "inchi": "InChI=1S/C26H26FN7O2.C4H4O4.2H2O/c1-3-23(35)29-17-5-4-6-19(15-17)36-25-20-9-10-28-24(20)31-26(32-25)30-18-7-8-22(21(27)16-18)34-13-11-33(2)12-14-34;5-3(6)1-2-4(7)8;;/h3-10,15-16H,1,11-14H2,2H3,(H,29,35)(H2,28,30,31,32);1-2H,(H,5,6)(H,7,8);2*1H2/b;2-1-;;", "smiles": "C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1.O.O.O=C(O)/C=C\\C(=O)O" }, { "compound_id": 2124413, "pref_name": "LAMIVUDINE", "inchikey": "JTEGQNOMFQHVDC-NKWVEPMBSA-N", "inchi": "InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1", "smiles": "Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1" }, { "compound_id": 2321480, "pref_name": "LEVONORDEFRIN", "inchikey": "GEFQWZLICWMTKF-CDUCUWFYSA-N", "inchi": "InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3/t5-,9-/m0/s1", "smiles": "C[C@H](N)[C@H](O)c1ccc(O)c(O)c1" }, { "compound_id": 2322308, "pref_name": "GOLVATINIB", "inchikey": "UQRCJCNVNUFYDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H37F2N7O4/c1-40-16-18-41(19-17-40)24-9-14-42(15-10-24)32(45)39-29-21-26(8-13-36-29)46-25-6-7-28(27(35)20-25)38-31(44)33(11-12-33)30(43)37-23-4-2-22(34)3-5-23/h2-8,13,20-21,24H,9-12,14-19H2,1H3,(H,37,43)(H,38,44)(H,36,39,45)", "smiles": "CN1CCN(C2CCN(C(=O)Nc3cc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)c(F)c4)ccn3)CC2)CC1" }, { "compound_id": 2319046, "pref_name": "REMINERTANT", "inchikey": "DYLJVOXRWLXDIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H31ClN4O5/c1-41-27-4-3-5-28(42-2)29(27)26-16-24(36-37(26)25-8-9-34-23-15-21(33)6-7-22(23)25)30(38)35-32(31(39)40)19-11-17-10-18(13-19)14-20(32)12-17/h3-9,15-20H,10-14H2,1-2H3,(H,35,38)(H,39,40)", "smiles": "COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccnc2cc(Cl)ccc12" }, { "compound_id": 2124616, "pref_name": "METHANTHELINE BROMIDE", "inchikey": "PQMWYJDJHJQZDE-UHFFFAOYSA-M", "inchi": "InChI=1S/C21H26NO3.BrH/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20;/h6-13,20H,4-5,14-15H2,1-3H3;1H/q+1;/p-1", "smiles": "CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21.[Br-]" }, { "compound_id": 2128031, "pref_name": "RESINIFERATOXIN", "inchikey": "DSDNAKHZNJAGHN-GGIHZKEUSA-N", "inchi": "InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35+,36?,37-/m1/s1", "smiles": "C=C(C)[C@@]12C[C@@H](C)[C@@]34OC(Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@H]14)O2" }, { "compound_id": 2126151, "pref_name": "CARNITINE", "inchikey": "PHIQHXFUZVPYII-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3", "smiles": "C[N+](C)(C)CC(O)CC(=O)[O-]" }, { "compound_id": 2319174, "pref_name": "LY-2811376", "inchikey": "MJQMRGWYPNIERM-HNNXBMFYSA-N", "inchi": "InChI=1S/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21)/t15-/m0/s1", "smiles": "C[C@@]1(c2cc(-c3cncnc3)c(F)cc2F)CCSC(N)=N1" }, { "compound_id": 2125796, "pref_name": "ANAMORELIN HYDROCHLORIDE", "inchikey": "VFYAEUWJFGTGGO-GHTUPXNNSA-N", "inchi": "InChI=1S/C31H42N6O3.ClH/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22;/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39);1H/t26-,31-;/m1./s1", "smiles": "CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1.Cl" }, { "compound_id": 2319103, "pref_name": "CYCLOPENTHIAZIDE", "inchikey": "BKYKPTRYDKTTJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18ClN3O4S2/c14-9-6-10-12(7-11(9)22(15,18)19)23(20,21)17-13(16-10)5-8-3-1-2-4-8/h6-8,13,16-17H,1-5H2,(H2,15,18,19)", "smiles": "NS(=O)(=O)c1cc2c(cc1Cl)NC(CC1CCCC1)NS2(=O)=O" }, { "compound_id": 2319099, "pref_name": "OBICETRAPIB", "inchikey": "NRWORBQAOQVYBJ-GJZUVCINSA-N", "inchi": "InChI=1S/C32H31F9N4O5/c1-3-22-14-26(24-13-19(30(33,34)35)7-8-25(24)45(22)29(48)49-4-2)44(28-42-15-23(16-43-28)50-9-5-6-27(46)47)17-18-10-20(31(36,37)38)12-21(11-18)32(39,40)41/h7-8,10-13,15-16,22,26H,3-6,9,14,17H2,1-2H3,(H,46,47)/t22-,26+/m1/s1", "smiles": "CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)C[C@H]1CC" }, { "compound_id": 2126535, "pref_name": "ECOPIPAM HYDROCHLORIDE", "inchikey": "APFMVAHRFWBCDG-JUOYHRLASA-N", "inchi": "InChI=1S/C19H20ClNO.ClH/c1-21-9-8-13-10-16(20)18(22)11-15(13)19-14-5-3-2-4-12(14)6-7-17(19)21;/h2-5,10-11,17,19,22H,6-9H2,1H3;1H/t17-,19+;/m0./s1", "smiles": "CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccccc3CC[C@@H]21.Cl" }, { "compound_id": 2126439, "pref_name": "DEXANABINOL", "inchikey": "SSQJFGMEZBFMNV-PMACEKPBSA-N", "inchi": "InChI=1S/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-15,19-20,26-27H,6-9,11-13,16H2,1-5H3/t19-,20-/m0/s1", "smiles": "CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(CO)C[C@H]21" }, { "compound_id": 2137911, "pref_name": "N-(2-DIETHYLAMINOETHYL)-5-[(Z)-(5-HYDROXY-2-OXO-INDOLIN-3-YLIDENE)METHYL]-2,4-DIMETHYL-1H-PYRROLE-3-CARBOXAMIDE", "inchikey": "YBNMTJYLJWAMGJ-ATVHPVEESA-N", "inchi": "InChI=1S/C22H28N4O3/c1-5-26(6-2)10-9-23-22(29)20-13(3)19(24-14(20)4)12-17-16-11-15(27)7-8-18(16)25-21(17)28/h7-8,11-12,24,27H,5-6,9-10H2,1-4H3,(H,23,29)(H,25,28)/b17-12-", "smiles": "CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\\C(=O)Nc3ccc(O)cc32)c1C" }, { "compound_id": 2321347, "pref_name": "RADIUM RA-223", "inchikey": "HCWPIIXVSYCSAN-OIOBTWANSA-N", "inchi": "InChI=1S/Ra/i1-3", "smiles": "[223Ra]" }, { "compound_id": 2124644, "pref_name": "METHYLPHENIDATE", "inchikey": "DUGOZIWVEXMGBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3", "smiles": "COC(=O)C(c1ccccc1)C1CCCCN1" }, { "compound_id": 2124271, "pref_name": "INDOCYANINE GREEN", "inchikey": "BDBMLMBYCXNVMC-UHFFFAOYSA-O", "inchi": "InChI=1S/C43H48N2O6S2/c1-42(2)38(44(28-14-16-30-52(46,47)48)36-26-24-32-18-10-12-20-34(32)40(36)42)22-8-6-5-7-9-23-39-43(3,4)41-35-21-13-11-19-33(35)25-27-37(41)45(39)29-15-17-31-53(49,50)51/h5-13,18-27H,14-17,28-31H2,1-4H3,(H-,46,47,48,49,50,51)/p+1", "smiles": "CC1(C)C(/C=C/C=C/C=C/C=C2\\N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)O)c2ccc3ccccc3c21" }, { "compound_id": 2123024, "pref_name": "ANIDULAFUNGIN", "inchikey": "JHVAMHSQVVQIOT-MFAJLEFUSA-N", "inchi": "InChI=1S/C58H73N7O17/c1-5-6-7-24-82-40-22-18-35(19-23-40)33-10-8-32(9-11-33)34-12-14-37(15-13-34)51(74)59-41-26-43(70)54(77)63-56(79)47-48(71)29(2)27-65(47)58(81)45(31(4)67)61-55(78)46(50(73)49(72)36-16-20-38(68)21-17-36)62-53(76)42-25-39(69)28-64(42)57(80)44(30(3)66)60-52(41)75/h8-23,29-31,39,41-50,54,66-73,77H,5-7,24-28H2,1-4H3,(H,59,74)(H,60,75)(H,61,78)(H,62,76)(H,63,79)/t29-,30+,31+,39+,41-,42-,43+,44-,45-,46-,47-,48-,49-,50-,54+/m0/s1", "smiles": "CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1" }, { "compound_id": 2321651, "pref_name": "TOLAZOLINE", "inchikey": "JIVZKJJQOZQXQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12)", "smiles": "c1ccc(CC2=NCCN2)cc1" }, { "compound_id": 2125027, "pref_name": "POTASSIUM CHLORIDE", "inchikey": "WCUXLLCKKVVCTQ-UHFFFAOYSA-M", "inchi": "InChI=1S/ClH.K/h1H;/q;+1/p-1", "smiles": "[Cl-].[K+]" }, { "compound_id": 2123829, "pref_name": "ENFUVIRTIDE", "inchikey": "PEASPLKKXBYDKL-FXEVSJAOSA-N", "inchi": "InChI=1S/C204H301N51O64/c1-20-102(15)166(253-195(310)137(75-100(11)12)239-200(315)150(93-258)251-190(305)143(82-112-90-215-95-219-112)248-203(318)167(103(16)21-2)254-196(311)138(76-101(13)14)240-201(316)151(94-259)252-204(319)168(105(18)260)255-197(312)139(221-106(19)261)78-108-45-47-113(262)48-46-108)202(317)233-131(58-68-164(280)281)178(293)228-130(57-67-163(278)279)182(297)250-149(92-257)198(313)232-125(52-62-155(210)266)179(294)245-145(84-157(212)268)191(306)229-124(51-61-154(209)265)175(290)224-122(49-59-152(207)263)173(288)226-126(53-63-159(270)271)176(291)222-120(43-31-33-69-205)172(287)244-144(83-156(211)267)192(307)231-127(54-64-160(272)273)177(292)225-123(50-60-153(208)264)174(289)227-128(55-65-161(274)275)180(295)235-134(72-97(5)6)185(300)237-133(71-96(3)4)184(299)230-129(56-66-162(276)277)181(296)236-135(73-98(7)8)187(302)247-147(86-165(282)283)194(309)223-121(44-32-34-70-206)171(286)241-140(79-109-87-216-117-40-28-25-37-114(109)117)183(298)220-104(17)170(285)249-148(91-256)199(314)238-136(74-99(9)10)186(301)242-142(81-111-89-218-119-42-30-27-39-116(111)119)189(304)246-146(85-158(213)269)193(308)243-141(80-110-88-217-118-41-29-26-38-115(110)118)188(303)234-132(169(214)284)77-107-35-23-22-24-36-107/h22-30,35-42,45-48,87-90,95-105,120-151,166-168,216-218,256-260,262H,20-21,31-34,43-44,49-86,91-94,205-206H2,1-19H3,(H2,207,263)(H2,208,264)(H2,209,265)(H2,210,266)(H2,211,267)(H2,212,268)(H2,213,269)(H2,214,284)(H,215,219)(H,220,298)(H,221,261)(H,222,291)(H,223,309)(H,224,290)(H,225,292)(H,226,288)(H,227,289)(H,228,293)(H,229,306)(H,230,299)(H,231,307)(H,232,313)(H,233,317)(H,234,303)(H,235,295)(H,236,296)(H,237,300)(H,238,314)(H,239,315)(H,240,316)(H,241,286)(H,242,301)(H,243,308)(H,244,287)(H,245,294)(H,246,304)(H,247,302)(H,248,318)(H,249,285)(H,250,297)(H,251,305)(H,252,319)(H,253,310)(H,254,311)(H,255,312)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H,282,283)/t102-,103-,104-,105+,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,166-,167-,168-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O" }, { "compound_id": 2138003, "pref_name": "5 BETA,3 ALPHA TETRAHYDRONORETHINDRONE SULFATE CONJUGATE", "inchikey": "CQXVLZHFSPUCGL-VIVHBNLFSA-N", "inchi": "InChI=1S/C20H30O5S/c1-3-20(21)11-9-18-17-6-4-13-12-14(25-26(22,23)24)5-7-15(13)16(17)8-10-19(18,20)2/h1,13-18,21H,4-12H2,2H3,(H,22,23,24)/t13-,14-,15+,16-,17-,18+,19+,20+/m1/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@@H]4[C@H]3CC[C@@]21C" }, { "compound_id": 2124918, "pref_name": "PEMETREXED DISODIUM", "inchikey": "NYDXNILOWQXUOF-GXKRWWSZSA-L", "inchi": "InChI=1S/C20H21N5O6.2Na/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27;;/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29);;/q;2*+1/p-2/t13-;;/m0../s1", "smiles": "Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c2c(=O)[nH]1.[Na+].[Na+]" }, { "compound_id": 2321829, "pref_name": "MK-6186", "inchikey": "FZBAOOQVQXATRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H12Cl2N6O/c22-13-6-12(9-24)7-14(8-13)30-20-16-10-26-29(19(16)4-3-17(20)23)11-18-15-2-1-5-25-21(15)28-27-18/h1-8,10H,11H2,(H,25,27,28)", "smiles": "N#Cc1cc(Cl)cc(Oc2c(Cl)ccc3c2cnn3Cc2n[nH]c3ncccc23)c1" }, { "compound_id": 2324200, "pref_name": "TUROFEXORATE ISOPROPYL", "inchikey": "INASOKQDNHHMRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24F2N2O3/c1-14(2)32-24(31)17-12-29(23(30)15-9-10-18(26)19(27)11-15)13-25(3,4)21-16-7-5-6-8-20(16)28-22(17)21/h5-12,14,28H,13H2,1-4H3", "smiles": "CC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1ccccc21" }, { "compound_id": 2127903, "pref_name": "PRELADENANT", "inchikey": "DTYWJKSSUANMHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)", "smiles": "COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1" }, { "compound_id": 2124230, "pref_name": "HYDROXYZINE HYDROCHLORIDE", "inchikey": "IPSVAUIEEPSJRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27ClN2O2.ClH/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25;/h1-9,21,25H,10-17H2;1H", "smiles": "Cl.OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1" }, { "compound_id": 2324275, "pref_name": "DOMPERIDONE", "inchikey": "FGXWKSZFVQUSTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)", "smiles": "O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1" }, { "compound_id": 2128379, "pref_name": "TAZEMETOSTAT", "inchikey": "NSQSAUGJQHDYNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H44N4O4/c1-5-38(29-10-14-41-15-11-29)32-20-28(27-8-6-26(7-9-27)22-37-12-16-42-17-13-37)19-30(25(32)4)33(39)35-21-31-23(2)18-24(3)36-34(31)40/h6-9,18-20,29H,5,10-17,21-22H2,1-4H3,(H,35,39)(H,36,40)", "smiles": "CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1" }, { "compound_id": 2127212, "pref_name": "LINZAGOLIX", "inchikey": "BMAAMIIYNNPHAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15F3N2O7S/c1-32-14-4-3-10(23)18(25)9(14)7-34-16-6-13(11(24)5-15(16)33-2)27-20(28)17-12(26-22(27)31)8-35-19(17)21(29)30/h3-6,8H,7H2,1-2H3,(H,26,31)(H,29,30)", "smiles": "COc1cc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)cc1OCc1c(OC)ccc(F)c1F" }, { "compound_id": 2128017, "pref_name": "RELEBACTAM", "inchikey": "SMOBCLHAZXOKDQ-ZJUUUORDSA-N", "inchi": "InChI=1S/C12H20N4O6S/c17-11(14-8-3-5-13-6-4-8)10-2-1-9-7-15(10)12(18)16(9)22-23(19,20)21/h8-10,13H,1-7H2,(H,14,17)(H,19,20,21)/t9-,10+/m1/s1", "smiles": "O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O" }, { "compound_id": 2127809, "pref_name": "PHENAZOPYRIDINE", "inchikey": "QPFYXYFORQJZEC-FOCLMDBBSA-N", "inchi": "InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)/b16-15+", "smiles": "Nc1ccc(/N=N/c2ccccc2)c(N)n1" }, { "compound_id": 2321063, "pref_name": "AG-24322", "inchikey": "RBOKLZGCVRXGEP-XTQSDGFTSA-N", "inchi": "InChI=1S/C23H20F2N6/c1-3-26-9-14-10-27-11-17(12(14)2)13-4-5-19-16(6-13)21(31-30-19)23-28-20-8-15(24)7-18(25)22(20)29-23/h4-8,10-11,26,30-31H,3,9H2,1-2H3/b23-21+", "smiles": "CCNCc1cncc(-c2ccc3c(c2)/C(=C2/N=c4cc(F)cc(F)c4=N2)NN3)c1C" }, { "compound_id": 2320199, "pref_name": "POTASH, SULFURATED", "inchikey": "BWHMMNNQKKPAPP-UHFFFAOYSA-L", "inchi": "InChI=1S/CH2O3.2K/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2", "smiles": "O=C([O-])[O-].[K+].[K+]" }, { "compound_id": 2126395, "pref_name": "DAPOXETINE", "inchikey": "USRHYDPUVLEVMC-FQEVSTJZSA-N", "inchi": "InChI=1S/C21H23NO/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21/h3-14,20H,15-16H2,1-2H3/t20-/m0/s1", "smiles": "CN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1" }, { "compound_id": 2125679, "pref_name": "ACENOCOUMAROL", "inchikey": "VABCILAOYCMVPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3", "smiles": "CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O" }, { "compound_id": 2124929, "pref_name": "PENICILLIN G SODIUM", "inchikey": "FCPVYOBCFFNJFS-LQDWTQKMSA-M", "inchi": "InChI=1S/C16H18N2O4S.Na/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);/q;+1/p-1/t11-,12+,14-;/m1./s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+]" }, { "compound_id": 2320392, "pref_name": "TRIGONELLAMIDE", "inchikey": "LDHMAVIPBRSVRG-UHFFFAOYSA-O", "inchi": "InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1", "smiles": "C[n+]1cccc(C(N)=O)c1" }, { "compound_id": 2125412, "pref_name": "TEMSIROLIMUS", "inchikey": "CBPNZQVSJQDFBE-FUXHJELOSA-N", "inchi": "InChI=1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12+,17-13+,34-18+,38-26+/t33-,35-,36-,37-,39-,40+,41+,42+,44-,45+,46+,47-,49-,50+,56-/m1/s1", "smiles": "CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)C(C)(CO)CO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C" }, { "compound_id": 2320951, "pref_name": "GLPG-0974", "inchikey": "MPMKMQHJHDHPBE-RUZDIDTESA-N", "inchi": "InChI=1S/C25H25ClN2O4S/c1-25(11-13-28(25)23(31)20-16-33-21-9-3-2-8-19(20)21)24(32)27(12-5-10-22(29)30)15-17-6-4-7-18(26)14-17/h2-4,6-9,14,16H,5,10-13,15H2,1H3,(H,29,30)/t25-/m1/s1", "smiles": "C[C@]1(C(=O)N(CCCC(=O)O)Cc2cccc(Cl)c2)CCN1C(=O)c1csc2ccccc12" }, { "compound_id": 2127339, "pref_name": "METHAMPHETAMINE", "inchikey": "MYWUZJCMWCOHBA-VIFPVBQESA-N", "inchi": "InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1", "smiles": "CN[C@@H](C)Cc1ccccc1" }, { "compound_id": 2137953, "pref_name": "5-(3,4-DIHYDROXYPHENYL)-5-PHENYLDANTOIN", "inchikey": "WWEKVOUOQUHVHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O4/c18-11-7-6-10(8-12(11)19)15(9-4-2-1-3-5-9)13(20)16-14(21)17-15/h1-8,18-19H,(H2,16,17,20,21)", "smiles": "O=C1NC(=O)C(c2ccccc2)(c2ccc(O)c(O)c2)N1" }, { "compound_id": 2127009, "pref_name": "INDACATEROL ACETATE", "inchikey": "HZHXFIDENGBQFQ-FTBISJDPSA-N", "inchi": "InChI=1S/C24H28N2O3.C2H4O2/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24;1-2(3)4/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29);1H3,(H,3,4)/t22-;/m0./s1", "smiles": "CC(=O)O.CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2" }, { "compound_id": 2319257, "pref_name": "BENOXINATE", "inchikey": "CMHHMUWAYWTMGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28N2O3/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3", "smiles": "CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N" }, { "compound_id": 2123040, "pref_name": "ARGATROBAN", "inchikey": "KXNPVXPOPUZYGB-IOVMHBDKSA-N", "inchi": "InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18-/m1/s1", "smiles": "CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1" }, { "compound_id": 2319503, "pref_name": "ROSIPTOR", "inchikey": "MDEJTPWQNNMAQF-BVMLLJBZSA-N", "inchi": "InChI=1S/C20H35NO2/c1-13-4-5-17-16(11-21)18(7-9-19(13,17)2)20(3)8-6-15(23)10-14(20)12-22/h14-18,22-23H,1,4-12,21H2,2-3H3/t14-,15+,16+,17+,18+,19-,20+/m1/s1", "smiles": "C=C1CC[C@H]2[C@H](CN)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C" }, { "compound_id": 2324239, "pref_name": "DEXTROTHYROXINE", "inchikey": "XUIIKFGFIJCVMT-GFCCVEGCSA-N", "inchi": "InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m1/s1", "smiles": "N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O" }, { "compound_id": 2322371, "pref_name": "BRECANAVIR", "inchikey": "JORVRJNILJXMMG-OLNQLETPSA-N", "inchi": "InChI=1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)/t26-,27-,28+,31-,32+/m0/s1", "smiles": "Cc1nc(COc2ccc(C[C@H](NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)cc2)cs1" }, { "compound_id": 2323640, "pref_name": "ZIRESOVIR", "inchikey": "GAAICKUTDBZCMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N5O3S/c1-15-6-7-18-17(10-15)20(24-12-22(23)13-30-14-22)26-21(25-18)27-8-9-31(28,29)19-5-3-2-4-16(19)11-27/h2-7,10H,8-9,11-14,23H2,1H3,(H,24,25,26)", "smiles": "Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)nc(NCC3(N)COC3)c2c1" }, { "compound_id": 2123502, "pref_name": "CLONIDINE HYDROCHLORIDE", "inchikey": "ZNIFSRGNXRYGHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9Cl2N3.ClH/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9;/h1-3H,4-5H2,(H2,12,13,14);1H", "smiles": "Cl.Clc1cccc(Cl)c1NC1=NCCN1" }, { "compound_id": 2322362, "pref_name": "MK-6592", "inchikey": "SLUHYAXFRJQTGB-KRWDZBQOSA-N", "inchi": "InChI=1S/C25H26ClF2N7O2/c1-14-8-21(33-32-14)29-20-10-22(35-12-25(28,13-35)15-2-3-15)31-24(30-20)37-17-6-7-34(11-17)23(36)18-9-16(26)4-5-19(18)27/h4-5,8-10,15,17H,2-3,6-7,11-13H2,1H3,(H2,29,30,31,32,33)/t17-/m0/s1", "smiles": "Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(O[C@H]3CCN(C(=O)c4cc(Cl)ccc4F)C3)n2)n[nH]1" }, { "compound_id": 2320196, "pref_name": "LUMATEPERONE TOSYLATE", "inchikey": "LHAPOGAFBLSJJQ-GUTACTQSSA-N", "inchi": "InChI=1S/C24H28FN3O.C7H8O3S/c1-26-14-15-28-21-11-13-27(16-20(21)19-4-2-5-22(26)24(19)28)12-3-6-23(29)17-7-9-18(25)10-8-17;1-6-2-4-7(5-3-6)11(8,9)10/h2,4-5,7-10,20-21H,3,6,11-16H2,1H3;2-5H,1H3,(H,8,9,10)/t20-,21-;/m0./s1", "smiles": "CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12.Cc1ccc(S(=O)(=O)O)cc1" }, { "compound_id": 2319064, "pref_name": "REPROTEROL", "inchikey": "WVLAAKXASPCBGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23N5O5/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)5-3-4-19-9-14(26)11-6-12(24)8-13(25)7-11/h6-8,10,14,19,24-26H,3-5,9H2,1-2H3", "smiles": "Cn1c(=O)c2c(ncn2CCCNCC(O)c2cc(O)cc(O)c2)n(C)c1=O" }, { "compound_id": 2133482, "pref_name": "METFORMIN", "inchikey": "XZWYZXLIPXDOLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)", "smiles": "CN(C)C(=N)NC(=N)N" }, { "compound_id": 2127053, "pref_name": "IRINOTECAN", "inchikey": "UWKQSNNFCGGAFS-XIFFEERXSA-N", "inchi": "InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1", "smiles": "CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC" }, { "compound_id": 2128348, "pref_name": "TALINOLOL", "inchikey": "MXFWWQICDIZSOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H33N3O3/c1-20(2,3)21-13-17(24)14-26-18-11-9-16(10-12-18)23-19(25)22-15-7-5-4-6-8-15/h9-12,15,17,21,24H,4-8,13-14H2,1-3H3,(H2,22,23,25)", "smiles": "CC(C)(C)NCC(O)COc1ccc(NC(=O)NC2CCCCC2)cc1" }, { "compound_id": 2319404, "pref_name": "ITACITINIB ADIPATE", "inchikey": "CEGWJIQFBNFMHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H23F4N9O.C6H10O4/c27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-9-3-17(4-10-37)38-13-25(14-38,5-6-31)39-12-16(11-36-39)21-19-2-8-33-23(19)35-15-34-21;7-5(8)3-1-2-4-6(9)10/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35);1-4H2,(H,7,8)(H,9,10)", "smiles": "N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1.O=C(O)CCCCC(=O)O" }, { "compound_id": 2126164, "pref_name": "CC-11050", "inchikey": "QDZOBXFRIVOQBR-LJQANCHMSA-N", "inchi": "InChI=1S/C24H28N2O6S/c1-4-32-21-12-16(10-11-20(21)31-2)19(14-33(3,29)30)26-13-17-6-5-7-18(22(17)24(26)28)25-23(27)15-8-9-15/h5-7,10-12,15,19H,4,8-9,13-14H2,1-3H3,(H,25,27)/t19-/m1/s1", "smiles": "CCOc1cc([C@@H](CS(C)(=O)=O)N2Cc3cccc(NC(=O)C4CC4)c3C2=O)ccc1OC" }, { "compound_id": 2320667, "pref_name": "CRENIGACESTAT", "inchikey": "YCBAQKQAINQRFW-UGSOOPFHSA-N", "inchi": "InChI=1S/C22H23F3N4O4/c1-13(27-17(31)8-9-22(23,24)25)20(32)28-18-15-6-3-2-5-14(15)16-7-4-10-26-19(16)29(11-12-30)21(18)33/h2-7,10,13,18,30H,8-9,11-12H2,1H3,(H,27,31)(H,28,32)/t13-,18-/m0/s1", "smiles": "C[C@H](NC(=O)CCC(F)(F)F)C(=O)N[C@@H]1C(=O)N(CCO)c2ncccc2-c2ccccc21" }, { "compound_id": 2123971, "pref_name": "FENTANYL HYDROCHLORIDE", "inchikey": "LHCBOXPPRUIAQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N2O.ClH/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19;/h3-12,21H,2,13-18H2,1H3;1H", "smiles": "CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.Cl" }, { "compound_id": 2123503, "pref_name": "CLOPIDOGREL BISULFATE", "inchikey": "FDEODCTUSIWGLK-RSAXXLAASA-N", "inchi": "InChI=1S/C16H16ClNO2S.H2O4S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;1-5(2,3)4/h2-5,7,9,15H,6,8,10H2,1H3;(H2,1,2,3,4)/t15-;/m0./s1", "smiles": "COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1.O=S(=O)(O)O" }, { "compound_id": 2322191, "pref_name": "PHTHALYLSULFATHIAZOLE", "inchikey": "PBMSWVPMRUJMPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13N3O5S2/c21-15(13-3-1-2-4-14(13)16(22)23)19-11-5-7-12(8-6-11)27(24,25)20-17-18-9-10-26-17/h1-10H,(H,18,20)(H,19,21)(H,22,23)", "smiles": "O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1" }, { "compound_id": 2320303, "pref_name": "BAMOCAFTOR", "inchikey": "IGEOJNMYRZUKIK-IBGZPJMESA-N", "inchi": "InChI=1S/C28H32F3N5O4S/c1-19-17-26(2,3)35(18-19)24-21(25(37)34-41(38,39)20-7-5-4-6-8-20)9-10-22(32-24)36-15-11-23(33-36)40-16-14-27(12-13-27)28(29,30)31/h4-11,15,19H,12-14,16-18H2,1-3H3,(H,34,37)/t19-/m0/s1", "smiles": "C[C@@H]1CN(c2nc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)ccc2C(=O)NS(=O)(=O)c2ccccc2)C(C)(C)C1" }, { "compound_id": 2318726, "pref_name": "GT-0918", "inchikey": "KCBJGVDOSBKVKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19F4N5O2S/c1-23(2)21(34)32(17-9-6-14(12-29)19(20(17)25)24(26,27)28)22(36)33(23)16-8-7-15(31-13-16)4-3-5-18-30-10-11-35-18/h6-11,13H,3-5H2,1-2H3", "smiles": "CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2F)C(=S)N1c1ccc(CCCc2ncco2)nc1" }, { "compound_id": 2124384, "pref_name": "ISOSORBIDE", "inchikey": "KLDXJTOLSGUMSJ-JGWLITMVSA-N", "inchi": "InChI=1S/C6H10O4/c7-3-1-9-6-4(8)2-10-5(3)6/h3-8H,1-2H2/t3-,4+,5-,6-/m1/s1", "smiles": "O[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12" }, { "compound_id": 2124713, "pref_name": "MYCOPHENOLATE MOFETIL HYDROCHLORIDE", "inchikey": "OWLCGJBUTJXNOF-HDNKIUSMSA-N", "inchi": "InChI=1S/C23H31NO7.ClH/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3;/h4,26H,5-14H2,1-3H3;1H/b15-4+;", "smiles": "COc1c(C)c2c(c(O)c1C/C=C(\\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2.Cl" }, { "compound_id": 2122986, "pref_name": "AMLEXANOX", "inchikey": "SGRYPYWGNKJSDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21)", "smiles": "CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1" }, { "compound_id": 2128727, "pref_name": "ZICRONAPINE", "inchikey": "BYPMJBXPNZMNQD-PZJWPPBQSA-N", "inchi": "InChI=1S/C22H27ClN2/c1-22(2)15-25(12-11-24(22)3)21-14-19(16-7-5-4-6-8-16)18-10-9-17(23)13-20(18)21/h4-10,13,19,21H,11-12,14-15H2,1-3H3/t19-,21+/m0/s1", "smiles": "CN1CCN([C@@H]2C[C@@H](c3ccccc3)c3ccc(Cl)cc32)CC1(C)C" }, { "compound_id": 2319338, "pref_name": "PENTYLENETETRAZOL", "inchikey": "CWRVKFFCRWGWCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10N4/c1-2-4-6-7-8-9-10(6)5-3-1/h1-5H2", "smiles": "C1CCc2nnnn2CC1" }, { "compound_id": 2125451, "pref_name": "THIORIDAZINE HYDROCHLORIDE", "inchikey": "NZFNXWQNBYZDAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N2S2.ClH/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23;/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3;1H", "smiles": "CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2.Cl" }, { "compound_id": 2123727, "pref_name": "DIRITHROMYCIN", "inchikey": "WLOHNSSYAXHWNR-DWIOZXRMSA-N", "inchi": "InChI=1S/C42H78N2O14/c1-15-29-42(10,49)37-24(4)32(43-30(56-37)21-52-17-16-50-13)22(2)19-40(8,48)36(58-39-33(45)28(44(11)12)18-23(3)53-39)25(5)34(26(6)38(47)55-29)57-31-20-41(9,51-14)35(46)27(7)54-31/h22-37,39,43,45-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30-,31+,32+,33-,34+,35+,36-,37-,39+,40-,41-,42-/m1/s1", "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)O[C@H]([C@H]2C)[C@]1(C)O" }, { "compound_id": 2138026, "pref_name": "GENTISURIC ACID", "inchikey": "FBFATOOJCPDQOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO5/c11-5-1-2-7(12)6(3-5)9(15)10-4-8(13)14/h1-3,11-12H,4H2,(H,10,15)(H,13,14)", "smiles": "O=C(O)CNC(=O)c1cc(O)ccc1O" }, { "compound_id": 2319003, "pref_name": "MUBRITINIB", "inchikey": "ZTFBIUXIQYRUNT-MDWZMJQESA-N", "inchi": "InChI=1S/C25H23F3N4O2/c26-25(27,28)21-9-4-20(5-10-21)8-13-24-30-22(18-34-24)17-33-23-11-6-19(7-12-23)3-1-2-15-32-16-14-29-31-32/h4-14,16,18H,1-3,15,17H2/b13-8+", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1" }, { "compound_id": 2127058, "pref_name": "IRSOGLADINE MALEATE", "inchikey": "PJLVTVAIERNDEQ-BTJKTKAUSA-N", "inchi": "InChI=1S/C9H7Cl2N5.C4H4O4/c10-4-1-2-6(11)5(3-4)7-14-8(12)16-9(13)15-7;5-3(6)1-2-4(7)8/h1-3H,(H4,12,13,14,15,16);1-2H,(H,5,6)(H,7,8)/b;2-1-", "smiles": "Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1.O=C(O)/C=C\\C(=O)O" }, { "compound_id": 2127948, "pref_name": "PUERARIN", "inchikey": "HKEAFJYKMMKDOR-VPRICQMDSA-N", "inchi": "InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1", "smiles": "O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12" }, { "compound_id": 2126758, "pref_name": "FLUZOPARIB", "inchikey": "XJGXCBHXFWBOTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16F4N6O2/c23-16-6-5-12(10-17-13-3-1-2-4-14(13)19(33)29-28-17)9-15(16)20(34)31-7-8-32-18(11-31)27-21(30-32)22(24,25)26/h1-6,9H,7-8,10-11H2,(H,29,33)", "smiles": "O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2nc(C(F)(F)F)nc2C1" }, { "compound_id": 2322187, "pref_name": "NIALAMIDE", "inchikey": "NOIIUHRQUVNIDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N4O2/c21-15(18-12-13-4-2-1-3-5-13)8-11-19-20-16(22)14-6-9-17-10-7-14/h1-7,9-10,19H,8,11-12H2,(H,18,21)(H,20,22)", "smiles": "O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1" }, { "compound_id": 2125351, "pref_name": "TAFLUPROST", "inchikey": "WSNODXPBBALQOF-VEJSHDCNSA-N", "inchi": "InChI=1S/C25H34F2O5/c1-18(2)32-24(30)13-9-4-3-8-12-20-21(23(29)16-22(20)28)14-15-25(26,27)17-31-19-10-6-5-7-11-19/h3,5-8,10-11,14-15,18,20-23,28-29H,4,9,12-13,16-17H2,1-2H3/b8-3-,15-14+/t20-,21-,22+,23-/m1/s1", "smiles": "CC(C)OC(=O)CCC/C=C\\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/C(F)(F)COc1ccccc1" }, { "compound_id": 2126524, "pref_name": "DUTOGLIPTIN", "inchikey": "DVJAMEIQRSHVKC-BDAKNGLRSA-N", "inchi": "InChI=1S/C10H20BN3O3/c15-10(7-13-8-3-4-12-6-8)14-5-1-2-9(14)11(16)17/h8-9,12-13,16-17H,1-7H2/t8-,9+/m1/s1", "smiles": "O=C(CN[C@@H]1CCNC1)N1CCC[C@H]1B(O)O" }, { "compound_id": 2123280, "pref_name": "CALCIUM CHLORIDE", "inchikey": "UXVMQQNJUSDDNG-UHFFFAOYSA-L", "inchi": "InChI=1S/Ca.2ClH/h;2*1H/q+2;;/p-2", "smiles": "[Ca+2].[Cl-].[Cl-]" }, { "compound_id": 2324938, "pref_name": "SOTORASIB", "inchikey": "NXQKSXLFSAEQCZ-SFHVURJKSA-N", "inchi": "InChI=1S/C30H30F2N6O3/c1-6-23(40)36-12-13-37(18(5)15-36)28-19-14-21(32)26(24-20(31)8-7-9-22(24)39)34-29(19)38(30(41)35-28)27-17(4)10-11-33-25(27)16(2)3/h6-11,14,16,18,39H,1,12-13,15H2,2-5H3/t18-/m0/s1", "smiles": "C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1" }, { "compound_id": 2128595, "pref_name": "ULODESINE", "inchikey": "AFNHHLILYQEHKK-BDAKNGLRSA-N", "inchi": "InChI=1S/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/t8-,9+/m1/s1", "smiles": "O=c1[nH]cnc2c(CN3C[C@H](O)[C@@H](CO)C3)c[nH]c12" }, { "compound_id": 2124006, "pref_name": "FLUCYTOSINE", "inchikey": "XRECTZIEBJDKEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)", "smiles": "Nc1[nH]c(=O)ncc1F" }, { "compound_id": 2320841, "pref_name": "PHOSPHATIDYL SERINE", "inchikey": "TZCPCKNHXULUIY-RGULYWFUSA-N", "inchi": "InChI=1S/C42H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39H,3-37,43H2,1-2H3,(H,46,47)(H,48,49)/t38-,39+/m1/s1", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCC" }, { "compound_id": 2124079, "pref_name": "GALANTAMINE HYDROBROMIDE", "inchikey": "QORVDGQLPPAFRS-XPSHAMGMSA-N", "inchi": "InChI=1S/C17H21NO3.BrH/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17;/h3-6,12,14,19H,7-10H2,1-2H3;1H/t12-,14-,17-;/m0./s1", "smiles": "Br.COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2" }, { "compound_id": 2321826, "pref_name": "ALISKIREN FUMARATE", "inchikey": "RSFGNDXWVZPKJA-KVBHIGNWSA-N", "inchi": "InChI=1S/C30H53N3O6.C4H4O4/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36;5-3(6)1-2-4(7)8/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35);1-2H,(H,5,6)(H,7,8)/b;2-1+/t22-,23-,24-,25-;/m0./s1", "smiles": "COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.O=C(O)/C=C/C(=O)O" }, { "compound_id": 2125130, "pref_name": "RASAGILINE", "inchikey": "RUOKEQAAGRXIBM-GFCCVEGCSA-N", "inchi": "InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m1/s1", "smiles": "C#CCN[C@@H]1CCc2ccccc21" }, { "compound_id": 2137921, "pref_name": "OXYMETHOLONE_B", "inchikey": "QWJVQOLUSCVELW-YEZTZDHTSA-N", "inchi": "InChI=1S/C21H32O4/c1-19-11-14(18(23)24)17(22)10-12(19)4-5-13-15(19)6-8-20(2)16(13)7-9-21(20,3)25/h12-13,15-16,22,25H,4-11H2,1-3H3,(H,23,24)/t12-,13+,15-,16-,19-,20-,21-/m0/s1", "smiles": "C[C@]12CC(C(=O)O)=C(O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O" }, { "compound_id": 2318630, "pref_name": "MOXISYLYTE", "inchikey": "VRYMTAVOXVTQEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25NO3/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6/h9-11H,7-8H2,1-6H3", "smiles": "CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C" }, { "compound_id": 2128038, "pref_name": "REVAPRAZAN", "inchikey": "LECZXZOBEZITCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23FN4/c1-14-15(2)24-22(25-19-10-8-18(23)9-11-19)26-21(14)27-13-12-17-6-4-5-7-20(17)16(27)3/h4-11,16H,12-13H2,1-3H3,(H,24,25,26)", "smiles": "Cc1nc(Nc2ccc(F)cc2)nc(N2CCc3ccccc3C2C)c1C" }, { "compound_id": 2321065, "pref_name": "INDECAINIDE", "inchikey": "UCEWGESNIULAGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N2O/c1-14(2)22-13-7-12-20(19(21)23)17-10-5-3-8-15(17)16-9-4-6-11-18(16)20/h3-6,8-11,14,22H,7,12-13H2,1-2H3,(H2,21,23)", "smiles": "CC(C)NCCCC1(C(N)=O)c2ccccc2-c2ccccc21" }, { "compound_id": 2320833, "pref_name": "SILICATE", "inchikey": "IJKVHSBPTUYDLN-UHFFFAOYSA-N", "inchi": "InChI=1S/H2O3Si/c1-4(2)3/h1-2H", "smiles": "O=[Si](O)O" }, { "compound_id": 2127220, "pref_name": "LISOFYLLINE", "inchikey": "NSMXQKNUPPXBRG-SECBINFHSA-N", "inchi": "InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3/t9-/m1/s1", "smiles": "C[C@@H](O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O" }, { "compound_id": 2319426, "pref_name": "TETRAZEPAM", "inchikey": "IQWYAQCHYZHJOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h5,7-9H,2-4,6,10H2,1H3", "smiles": "CN1C(=O)CN=C(C2=CCCCC2)c2cc(Cl)ccc21" }, { "compound_id": 2320147, "pref_name": "HALOFANTRINE", "inchikey": "FOHHNHSLJDZUGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3", "smiles": "CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12" }, { "compound_id": 2127077, "pref_name": "JNJ-17166864", "inchikey": "VALRCWBOFWDEDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24Cl2N2O2.ClH/c1-25(2,18-9-11-27-12-10-18)14-15-3-6-17(7-4-15)24-21(26)16-5-8-19(22)20(23)13-16;/h3-8,13,18H,9-12,14H2,1-2H3;1H", "smiles": "C[N+](C)(Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)C1CCOCC1.[Cl-]" }, { "compound_id": 2124659, "pref_name": "METOPROLOL SUCCINATE", "inchikey": "ZBOQQGAVXCUYJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H25NO3.C4H6O4/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3;5-3(6)1-2-4(7)8/h4-7,12,14,16-17H,8-11H2,1-3H3;1-2H2,(H,5,6)(H,7,8)", "smiles": "COCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)CCC(=O)O" }, { "compound_id": 2318911, "pref_name": "UC 781", "inchikey": "YZHIXLCGPOTQNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18ClNO2S/c1-11(2)6-8-21-16-10-13(4-5-15(16)18)19-17(22)14-7-9-20-12(14)3/h4-7,9-10H,8H2,1-3H3,(H,19,22)", "smiles": "CC(C)=CCOc1cc(NC(=S)c2ccoc2C)ccc1Cl" }, { "compound_id": 2122950, "pref_name": "AMILORIDE HYDROCHLORIDE", "inchikey": "LTKVFMLMEYCWMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8ClN7O.ClH.2H2O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11;;;/h(H4,8,9,13)(H4,10,11,14,15);1H;2*1H2", "smiles": "Cl.N=C(N)NC(=O)c1nc(Cl)c(N)nc1N.O.O" }, { "compound_id": 2126098, "pref_name": "BUSPIRONE", "inchikey": "QWCRAEMEVRGPNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2", "smiles": "O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1" }, { "compound_id": 2124044, "pref_name": "FLUVOXAMINE MALEATE", "inchikey": "LFMYNZPAVPMEGP-PIDGMYBPSA-N", "inchi": "InChI=1S/C15H21F3N2O2.C4H4O4/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18;5-3(6)1-2-4(7)8/h5-8H,2-4,9-11,19H2,1H3;1-2H,(H,5,6)(H,7,8)/b20-14+;2-1-", "smiles": "COCCCC/C(=N\\OCCN)c1ccc(C(F)(F)F)cc1.O=C(O)/C=C\\C(=O)O" }, { "compound_id": 2321391, "pref_name": "FUNAPIDE", "inchikey": "NEBUOXBYNAHKFV-NRFANRHFSA-N", "inchi": "InChI=1S/C22H14F3NO5/c23-22(24,25)19-6-5-12(31-19)9-26-15-4-2-1-3-13(15)21(20(26)27)10-28-16-8-18-17(7-14(16)21)29-11-30-18/h1-8H,9-11H2/t21-/m0/s1", "smiles": "O=C1N(Cc2ccc(C(F)(F)F)o2)c2ccccc2[C@]12COc1cc3c(cc12)OCO3" }, { "compound_id": 2324098, "pref_name": "LOSARTAN POTASSIUM", "inchikey": "OXCMYAYHXIHQOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22ClN6O.K/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22;/h4-7,9-12,30H,2-3,8,13-14H2,1H3;/q-1;+1", "smiles": "CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1.[K+]" }, { "compound_id": 2124090, "pref_name": "GANIRELIX ACETATE", "inchikey": "GJNXBNATEDXMAK-PFLSVRRQSA-N", "inchi": "InChI=1S/C80H113ClN18O13/c1-9-84-79(85-10-2)88-38-17-15-24-60(70(104)94-62(41-49(5)6)71(105)93-61(25-16-18-39-89-80(86-11-3)87-12-4)78(112)99-40-20-26-68(99)77(111)90-50(7)69(82)103)92-73(107)64(44-53-30-35-59(102)36-31-53)97-76(110)67(48-100)98-75(109)66(46-55-21-19-37-83-47-55)96-74(108)65(43-52-28-33-58(81)34-29-52)95-72(106)63(91-51(8)101)45-54-27-32-56-22-13-14-23-57(56)42-54/h13-14,19,21-23,27-37,42,47,49-50,60-68,100,102H,9-12,15-18,20,24-26,38-41,43-46,48H2,1-8H3,(H2,82,103)(H,90,111)(H,91,101)(H,92,107)(H,93,105)(H,94,104)(H,95,106)(H,96,108)(H,97,110)(H,98,109)(H2,84,85,88)(H2,86,87,89)/t50-,60-,61+,62+,63-,64+,65-,66-,67+,68+/m1/s1", "smiles": "CC/N=C(\\NCC)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCCN/C(=N/CC)NCC)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O" }, { "compound_id": 2137669, "pref_name": "HALOPERIDOL ENAMINE CONJUGATE BASE ON THE IMINIUM INTERMEDIATE", "inchikey": "MFRRKLRVXZYOMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-11,14,20,25-26H,1-2,12-13,15H2", "smiles": "OC(CCCN1C=CC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1" }, { "compound_id": 2128046, "pref_name": "RIBOCICLIB", "inchikey": "RHXHGRAEPCAFML-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28)", "smiles": "CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1" }, { "compound_id": 2318715, "pref_name": "DANTHRON", "inchikey": "QBPFLULOKWLNNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H", "smiles": "O=C1c2cccc(O)c2C(=O)c2c(O)cccc21" }, { "compound_id": 2321066, "pref_name": "TANZISERTIB", "inchikey": "IBGLGMOPHJQDJB-IHRRRGAJSA-N", "inchi": "InChI=1S/C21H23F3N6O2/c22-11-7-15(23)18(16(24)8-11)28-21-27-17-9-25-20(26-12-1-3-14(31)4-2-12)29-19(17)30(21)13-5-6-32-10-13/h7-9,12-14,31H,1-6,10H2,(H,27,28)(H,25,26,29)/t12-,13-,14-/m0/s1", "smiles": "O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1" }, { "compound_id": 2318658, "pref_name": "ALAGEBRIUM CHLORIDE", "inchikey": "MKOMESMZHZNBIZ-UHFFFAOYSA-M", "inchi": "InChI=1S/C13H14NOS.ClH/c1-10-11(2)16-9-14(10)8-13(15)12-6-4-3-5-7-12;/h3-7,9H,8H2,1-2H3;1H/q+1;/p-1", "smiles": "Cc1sc[n+](CC(=O)c2ccccc2)c1C.[Cl-]" }, { "compound_id": 2323641, "pref_name": "FIRSOCOSTAT", "inchikey": "ZZWWXIBKLBMSCS-FQEVSTJZSA-N", "inchi": "InChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H,33,34)/t20-/m0/s1", "smiles": "COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1" }, { "compound_id": 2127504, "pref_name": "NEFIRACETAM", "inchikey": "NGHTXZCKLWZPGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2O2/c1-10-5-3-6-11(2)14(10)15-12(17)9-16-8-4-7-13(16)18/h3,5-6H,4,7-9H2,1-2H3,(H,15,17)", "smiles": "Cc1cccc(C)c1NC(=O)CN1CCCC1=O" }, { "compound_id": 2124098, "pref_name": "GENTAMICIN SULFATE", "inchikey": "RDEIXVOBVLKYNT-VQBXQJRRSA-N", "inchi": "InChI=1S/C21H43N5O7.C20H41N5O7.C19H39N5O7.H2O4S/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20;1-8(21)12-5-4-9(22)18(30-12)31-15-10(23)6-11(24)16(13(15)26)32-19-14(27)17(25-3)20(2,28)7-29-19;1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17;1-5(2,3)4/h9-20,25-29H,5-8,22-24H2,1-4H3;8-19,25-28H,4-7,21-24H2,1-3H3;8-18,24-27H,3-7,20-23H2,1-2H3;(H2,1,2,3,4)/t9?,10-,11+,12-,13+,14+,15-,16-,17+,18-,19-,20-,21+;8?,9-,10+,11-,12+,13+,14-,15-,16+,17-,18-,19-,20+;8-,9+,10-,11+,12-,13+,14+,15-,16+,17+,18+,19-;/m110./s1", "smiles": "CNC(C)[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O1.CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C(C)N)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O.CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O.O=S(=O)(O)O" }, { "compound_id": 2124264, "pref_name": "INDAPAMIDE", "inchikey": "NDDAHWYSQHTHNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23)", "smiles": "CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1" }, { "compound_id": 2320439, "pref_name": "VALOMACICLOVIR STEARATE", "inchikey": "ACBSZTQIFTYFGH-IAPPQJPRSA-N", "inchi": "InChI=1S/C33H58N6O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(40)44-23-26(20-21-43-32(42)28(34)25(2)3)22-39-24-36-29-30(39)37-33(35)38-31(29)41/h24-26,28H,4-23,34H2,1-3H3,(H3,35,37,38,41)/t26-,28+/m1/s1", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CCOC(=O)[C@@H](N)C(C)C)Cn1cnc2c(=O)[nH]c(N)nc21" }, { "compound_id": 2322139, "pref_name": "UMIFENOVIR", "inchikey": "KCFYEAOKVJSACF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25BrN2O3S/c1-5-28-22(27)20-18(13-29-14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3/h6-11,26H,5,12-13H2,1-4H3", "smiles": "CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12" }, { "compound_id": 2318955, "pref_name": "NRX195183", "inchikey": "PNAWUIKCVQSLFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22ClF2NO4/c1-21(2)5-6-22(3,4)16-12(21)9-11(18(27)17(16)23)19(28)26-10-7-13(24)15(20(29)30)14(25)8-10/h7-9,27H,5-6H2,1-4H3,(H,26,28)(H,29,30)", "smiles": "CC1(C)CCC(C)(C)c2c1cc(C(=O)Nc1cc(F)c(C(=O)O)c(F)c1)c(O)c2Cl" }, { "compound_id": 2124946, "pref_name": "PERAMPANEL", "inchikey": "PRMWGUBFXWROHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H15N3O/c24-15-17-8-4-5-11-20(17)21-14-18(22-12-6-7-13-25-22)16-26(23(21)27)19-9-2-1-3-10-19/h1-14,16H", "smiles": "N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O" }, { "compound_id": 2124788, "pref_name": "NITROGLYCERIN", "inchikey": "SNIOPGDIGTZGOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2", "smiles": "O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-]" }, { "compound_id": 2122947, "pref_name": "AMIFAMPRIDINE PHOSPHATE", "inchikey": "KAICRBBQCRKMPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7N3.H3O4P/c6-4-1-2-8-3-5(4)7;1-5(2,3)4/h1-3H,7H2,(H2,6,8);(H3,1,2,3,4)", "smiles": "Nc1ccncc1N.O=P(O)(O)O" }, { "compound_id": 2319140, "pref_name": "BUFORMIN", "inchikey": "XSEUMFJMFFMCIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15N5/c1-2-3-4-10-6(9)11-5(7)8/h2-4H2,1H3,(H6,7,8,9,10,11)", "smiles": "CCCC/N=C(/N)N=C(N)N" }, { "compound_id": 2319713, "pref_name": "CLINDAMYCIN PALMITATE", "inchikey": "OYSKUZDIHNKWLV-PRUAPSLNSA-N", "inchi": "InChI=1S/C34H63ClN2O6S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-21-27(38)42-32-30(40)29(39)31(43-34(32)44-5)28(24(3)35)36-33(41)26-22-25(20-7-2)23-37(26)4/h24-26,28-32,34,39-40H,6-23H2,1-5H3,(H,36,41)/t24-,25+,26-,28+,29+,30-,31+,32+,34+/m0/s1", "smiles": "CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC" }, { "compound_id": 2321545, "pref_name": "NITROUS ACID", "inchikey": "IOVCWXUNBOPUCH-UHFFFAOYSA-N", "inchi": "InChI=1S/HNO2/c2-1-3/h(H,2,3)", "smiles": "O=NO" }, { "compound_id": 2137733, "pref_name": "DELTA-HYDROXYLATION METABOLITE", "inchikey": "YQUSOTXSTWKUSR-YOMJSHEQSA-N", "inchi": "InChI=1S/C23H34O8/c1-13-3-4-15-9-17(26)11-20(31-23(30)14(2)7-8-24)22(15)19(13)6-5-16(25)10-18(27)12-21(28)29/h3-4,9,13-14,16,18-20,22,24-25,27H,5-8,10-12H2,1-2H3,(H,28,29)/t13-,14-,16+,18+,19-,20-,22-/m0/s1", "smiles": "C[C@@H](CCO)C(=O)O[C@H]1CC(=O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21" }, { "compound_id": 2320661, "pref_name": "GANDOTINIB", "inchikey": "SQSZANZGUXWJEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25ClFN7O/c1-14-9-21(29-28-14)27-22-11-17(13-31-5-7-33-8-6-31)23-26-15(2)20(32(23)30-22)10-16-3-4-18(24)12-19(16)25/h3-4,9,11-12H,5-8,10,13H2,1-2H3,(H2,27,28,29,30)", "smiles": "Cc1cc(Nc2cc(CN3CCOCC3)c3nc(C)c(Cc4ccc(Cl)cc4F)n3n2)n[nH]1" }, { "compound_id": 2126494, "pref_name": "DOCUSATE SODIUM", "inchikey": "APSBXTVYXVQYAB-UHFFFAOYSA-M", "inchi": "InChI=1S/C20H38O7S.Na/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h16-18H,5-15H2,1-4H3,(H,23,24,25);/q;+1/p-1", "smiles": "CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+]" }, { "compound_id": 2125445, "pref_name": "THIAMYLAL SODIUM", "inchikey": "LYZGJWXNOGIVQA-UHFFFAOYSA-M", "inchi": "InChI=1S/C12H18N2O2S.Na/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16;/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17);/q;+1/p-1", "smiles": "C=CCC1(C(C)CCC)C(=O)N=C([S-])NC1=O.[Na+]" }, { "compound_id": 2125530, "pref_name": "TRILOSTANE", "inchikey": "KVJXBPDAXMEYOA-CXANFOAXSA-N", "inchi": "InChI=1S/C20H27NO3/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(24-20)16(23)11(10-21)9-19(14,20)2/h12-15,17,22-23H,3-9H2,1-2H3/t12-,13-,14-,15-,17+,18-,19+,20+/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(O)=C(C#N)C[C@]35C)[C@@H]1CC[C@@H]2O" }, { "compound_id": 2125068, "pref_name": "PROCHLORPERAZINE MALEATE", "inchikey": "DSKIOWHQLUWFLG-SPIKMXEPSA-N", "inchi": "InChI=1S/C20H24ClN3S.2C4H4O4/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24;2*5-3(6)1-2-4(7)8/h2-3,5-8,15H,4,9-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-", "smiles": "CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C\\C(=O)O.O=C(O)/C=C\\C(=O)O" }, { "compound_id": 2318807, "pref_name": "OXITROPIUM BROMIDE", "inchikey": "LCELQERNWLBPSY-JCVZXPHJSA-M", "inchi": "InChI=1S/C19H26NO4.BrH/c1-3-20(2)15-9-13(10-16(20)18-17(15)24-18)23-19(22)14(11-21)12-7-5-4-6-8-12;/h4-8,13-18,21H,3,9-11H2,1-2H3;1H/q+1;/p-1/t13-,14-,15+,16+,17+,18-,20?;/m1./s1", "smiles": "CC[N+]1(C)[C@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@@H]21.[Br-]" }, { "compound_id": 2125536, "pref_name": "TRIMETHOPRIM HYDROCHLORIDE", "inchikey": "YLCCEQZHUHUYPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N4O3.ClH/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15;/h5-7H,4H2,1-3H3,(H4,15,16,17,18);1H", "smiles": "COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.Cl" }, { "compound_id": 2125520, "pref_name": "TRICLABENDAZOLE", "inchikey": "NQPDXQQQCQDHHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19)", "smiles": "CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1" }, { "compound_id": 2137676, "pref_name": "THIORIDAZINE-2-SULFOXIDE", "inchikey": "SLVMESMUVMCQIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3", "smiles": "CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21" }, { "compound_id": 2320514, "pref_name": "PUTRESCINE", "inchikey": "KIDHWZJUCRJVML-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2", "smiles": "NCCCCN" }, { "compound_id": 2319508, "pref_name": "CHS-828", "inchikey": "BOIPLTNGIAPDBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-23-19(24-15-21)25-17-9-12-22-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,23,24,25)", "smiles": "N#CN/C(=N\\CCCCCCOc1ccc(Cl)cc1)Nc1ccncc1" }, { "compound_id": 2321378, "pref_name": "PROMETHAZINE TEOCLATE", "inchikey": "YCXARMXCESBEDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2S.C7H7ClN4O2/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19;1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h4-11,13H,12H2,1-3H3;1-2H3,(H,9,10)", "smiles": "CC(CN1c2ccccc2Sc2ccccc21)N(C)C.Cn1c(=O)c2[nH]c(Cl)nc2n(C)c1=O" }, { "compound_id": 2322458, "pref_name": "ASP-5878", "inchikey": "VDZZYOJYLLNBTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19F2N5O4/c1-27-14-5-15(28-2)17(20)13(16(14)19)10-29-12-7-21-18(22-8-12)24-11-6-23-25(9-11)3-4-26/h5-9,26H,3-4,10H2,1-2H3,(H,21,22,24)", "smiles": "COc1cc(OC)c(F)c(COc2cnc(Nc3cnn(CCO)c3)nc2)c1F" }, { "compound_id": 2126935, "pref_name": "HYDROCORTISONE HEMISUCCINATE", "inchikey": "VWQWXZAWFPZJDA-CGVGKPPMSA-N", "inchi": "InChI=1S/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1", "smiles": "C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O" }, { "compound_id": 2127978, "pref_name": "QUININE HYDROCHLORIDE", "inchikey": "LBSFSRMTJJPTCW-DSXUQNDKSA-N", "inchi": "InChI=1S/C20H24N2O2.ClH/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1H/t13-,14-,19-,20+;/m0./s1", "smiles": "C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.Cl" }, { "compound_id": 2123719, "pref_name": "DIPHENHYDRAMINE HYDROCHLORIDE", "inchikey": "PCHPORCSPXIHLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO.ClH/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;/h3-12,17H,13-14H2,1-2H3;1H", "smiles": "CN(C)CCOC(c1ccccc1)c1ccccc1.Cl" }, { "compound_id": 2321105, "pref_name": "FLUFENAMIC ACID", "inchikey": "LPEPZBJOKDYZAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)", "smiles": "O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1" }, { "compound_id": 2321860, "pref_name": "TRICLOCARBAN", "inchikey": "ICUTUKXCWQYESQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)", "smiles": "O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1" }, { "compound_id": 2320735, "pref_name": "VOXILAPREVIR", "inchikey": "MKDALIOACIEUJM-XCFCBFDASA-N", "inchi": "InChI=1S/C42H58F2N6O9S/c1-9-25-30-21-50(31(25)34(51)48-41(20-26(41)22(2)3)37(53)49-60(55,56)40(7)16-17-40)36(52)33(39(4,5)6)47-38(54)59-29-18-23(29)12-10-11-15-42(43,44)32-35(58-30)46-28-19-24(57-8)13-14-27(28)45-32/h13-14,19,22-23,25-26,29-31,33H,9-12,15-18,20-21H2,1-8H3,(H,47,54)(H,48,51)(H,49,53)/t23-,25-,26+,29-,30+,31+,33-,41-/m1/s1", "smiles": "CC[C@H]1[C@@H](C(=O)N[C@]2(C(=O)NS(=O)(=O)C3(C)CC3)C[C@H]2C(C)C)N2C[C@@H]1Oc1nc3cc(OC)ccc3nc1C(F)(F)CCCC[C@@H]1C[C@H]1OC(=O)N[C@@H](C(C)(C)C)C2=O" }, { "compound_id": 2128480, "pref_name": "TIRILAZAD", "inchikey": "RBKASMJPSJDQKY-RBFSKHHSSA-N", "inchi": "InChI=1S/C38H52N6O2/c1-26-22-31-29-9-8-27-23-28(45)10-12-37(27,2)30(29)11-13-38(31,3)35(26)32(46)25-41-18-20-43(21-19-41)34-24-33(42-14-4-5-15-42)39-36(40-34)44-16-6-7-17-44/h10-12,23-24,26,29,31,35H,4-9,13-22,25H2,1-3H3/t26-,29-,31+,35-,37+,38+/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1" }, { "compound_id": 2319059, "pref_name": "DIHYDROTACHYSTEROL", "inchikey": "ILYCWAKSDCYMBB-OPCMSESCSA-N", "inchi": "InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+/t20-,21-,22+,25-,26+,27-,28+/m0/s1", "smiles": "CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3\\C[C@@H](O)CC[C@@H]3C)CCC[C@@]21C" }, { "compound_id": 2127939, "pref_name": "PRULIFLOXACIN", "inchikey": "PWNMXPDKBYZCOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20FN3O6S/c1-10-16(31-21(29)30-10)9-23-3-5-24(6-4-23)15-8-14-12(7-13(15)22)18(26)17(20(27)28)19-25(14)11(2)32-19/h7-8,11H,3-6,9H2,1-2H3,(H,27,28)", "smiles": "Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1" }, { "compound_id": 2124574, "pref_name": "MEGESTROL ACETATE", "inchikey": "RQZAXGRLVPAYTJ-GQFGMJRRSA-N", "inchi": "InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3/t18-,19+,20+,22-,23+,24+/m1/s1", "smiles": "CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C" }, { "compound_id": 2123742, "pref_name": "DONEPEZIL HYDROCHLORIDE", "inchikey": "XWAIAVWHZJNZQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29NO3.ClH/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18;/h3-7,14-15,17,20H,8-13,16H2,1-2H3;1H", "smiles": "COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl" }, { "compound_id": 2320528, "pref_name": "ODEVIXIBAT", "inchikey": "XULSCZPZVQIMFM-IPZQJPLYSA-N", "inchi": "InChI=1S/C37H48N4O8S2/c1-5-8-19-37(20-9-6-2)24-41(26-13-11-10-12-14-26)29-21-31(50-4)30(22-32(29)51(47,48)40-37)49-23-33(43)39-34(25-15-17-27(42)18-16-25)35(44)38-28(7-3)36(45)46/h10-18,21-22,28,34,40,42H,5-9,19-20,23-24H2,1-4H3,(H,38,44)(H,39,43)(H,45,46)/t28-,34+/m0/s1", "smiles": "CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](CC)C(=O)O)c3ccc(O)cc3)cc2S(=O)(=O)N1" }, { "compound_id": 2320250, "pref_name": "SOFPIRONIUM", "inchikey": "SEVCTUCCZYBJER-BSJAROSPSA-N", "inchi": "InChI=1S/C22H32NO5/c1-3-27-20(24)16-23(2)14-13-19(15-23)28-21(25)22(26,18-11-7-8-12-18)17-9-5-4-6-10-17/h4-6,9-10,18-19,26H,3,7-8,11-16H2,1-2H3/q+1/t19-,22+,23?/m1/s1", "smiles": "CCOC(=O)C[N+]1(C)CC[C@@H](OC(=O)[C@](O)(c2ccccc2)C2CCCC2)C1" }, { "compound_id": 2124389, "pref_name": "ISRADIPINE", "inchikey": "HMJIYCCIJYRONP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N3O5/c1-9(2)26-19(24)15-11(4)20-10(3)14(18(23)25-5)16(15)12-7-6-8-13-17(12)22-27-21-13/h6-9,16,20H,1-5H3", "smiles": "COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12" }, { "compound_id": 2127656, "pref_name": "OXACILLIN", "inchikey": "UWYHMGVUTGAWSP-JKIFEVAISA-N", "inchi": "InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1", "smiles": "Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12" }, { "compound_id": 2324958, "pref_name": "ZIMLOVISERTIB", "inchikey": "JKDGKIBAOAFRPJ-ZBINZKHDSA-N", "inchi": "InChI=1S/C18H20FN3O4/c1-3-10-13(22-17(24)15(10)19)8-26-18-11-7-14(25-2)12(16(20)23)6-9(11)4-5-21-18/h4-7,10,13,15H,3,8H2,1-2H3,(H2,20,23)(H,22,24)/t10-,13+,15-/m0/s1", "smiles": "CC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F" }, { "compound_id": 2131269, "pref_name": "AZD5672", "inchikey": "QOSMEMHKXNNIGG-SSEXGKCCSA-N", "inchi": "InChI=1S/C31H43F2N3O5S2/c1-4-36(31(37)19-23-5-7-29(8-6-23)42(2,38)39)28-11-14-34(15-12-28)16-13-30(25-20-26(32)22-27(33)21-25)24-9-17-35(18-10-24)43(3,40)41/h5-8,20-22,24,28,30H,4,9-19H2,1-3H3/t30-/m1/s1", "smiles": "CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1" }, { "compound_id": 2319619, "pref_name": "AZD2207", "inchikey": "GNYWBETUYIZBHL-CQSZACIVSA-P", "inchi": "InChI=1S/C22H20Cl2F2N4O3/c1-14(15-5-4-6-16(23)11-15)28-21(31)12-18-17(24)8-9-20(30(18)33)27-13-22(25,26)19-7-2-3-10-29(19)32/h2-11,14,33H,12-13H2,1H3,(H-,28,31,32)/p+2/t14-/m1/s1", "smiles": "C[C@@H](NC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2cccc[n+]2O)[n+]1O)c1cccc(Cl)c1" }, { "compound_id": 2128434, "pref_name": "TESETAXEL", "inchikey": "MODVSQKJJIBWPZ-VLLPJHQWSA-N", "inchi": "InChI=1S/C46H60FN3O13/c1-24-28(58-40(54)34(52)33(32-27(47)17-14-20-48-32)49-41(55)63-42(3,4)5)21-46(56)38(61-39(53)26-15-12-11-13-16-26)36-44(8,19-18-29-45(36,23-57-29)62-25(2)51)37-35(31(24)43(46,6)7)59-30(60-37)22-50(9)10/h11-17,20,28-30,33-38,52,56H,18-19,21-23H2,1-10H3,(H,49,55)/t28-,29+,30+,33-,34+,35+,36-,37+,38-,44+,45-,46+/m0/s1", "smiles": "CC(=O)O[C@@]12CO[C@@H]1CC[C@@]1(C)[C@@H]3O[C@H](CN(C)C)O[C@@H]3C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ncccc4F)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C" }, { "compound_id": 2137954, "pref_name": "ALDOPHOSPHAMIDE", "inchikey": "QMGUSPDJTPDFSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15Cl2N2O3P/c8-2-4-11(5-3-9)15(10,13)14-7-1-6-12/h6H,1-5,7H2,(H2,10,13)", "smiles": "NP(=O)(OCCC=O)N(CCCl)CCCl" }, { "compound_id": 2126952, "pref_name": "IBANDRONIC ACID", "inchikey": "MPBVHIBUJCELCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)", "smiles": "CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O" }, { "compound_id": 2128103, "pref_name": "RUBOXISTAURIN", "inchikey": "ZCBUQCWBWNUWSU-SFHVURJKSA-N", "inchi": "InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1", "smiles": "CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1" }, { "compound_id": 2126781, "pref_name": "FOSTAMATINIB", "inchikey": "GKDRMWXFWHEQQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26FN6O9P/c1-23(2)21(31)30(11-38-40(32,33)34)20-14(39-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(35-3)18(37-5)16(9-12)36-4/h6-10H,11H2,1-5H3,(H2,32,33,34)(H2,25,26,27,28,29)", "smiles": "COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC" }, { "compound_id": 2319252, "pref_name": "CEFMENOXIME", "inchikey": "HJJDBAOLQAWBMH-YCRCPZNHSA-N", "inchi": "InChI=1S/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b21-8-/t9-,13-/m1/s1", "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1" }, { "compound_id": 2321766, "pref_name": "INCB-057643", "inchikey": "VZSAMEOETVNDQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21N3O5S/c1-20(2)19(25)23(4)15-9-11(29(5,26)27)8-13(17(15)28-20)14-10-22(3)18(24)16-12(14)6-7-21-16/h6-10,21H,1-5H3", "smiles": "CN1C(=O)C(C)(C)Oc2c(-c3cn(C)c(=O)c4[nH]ccc34)cc(S(C)(=O)=O)cc21" }, { "compound_id": 2128598, "pref_name": "UPRIFOSBUVIR", "inchikey": "SFPFZQKYPOWCSI-KHFYHRBSSA-N", "inchi": "InChI=1S/C22H29ClN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)/t14-,16-,18-,20-,22-,36-/m1/s1", "smiles": "CC(C)OC(=O)[C@@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(Cl)[C@@H]1O)Oc1ccccc1" }, { "compound_id": 2137717, "pref_name": "10,11-DIHYDROXYNORTRIPTYLINE", "inchikey": "GKBCRWFSVWNWQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21NO2/c1-20-12-6-11-13-14-7-2-4-9-16(14)18(21)19(22)17-10-5-3-8-15(13)17/h2-5,7-11,18-22H,6,12H2,1H3", "smiles": "CNCCC=C1c2ccccc2C(O)C(O)c2ccccc21" }, { "compound_id": 2137983, "pref_name": "2-HYDROXYMETHYLETHISTERONE", "inchikey": "JGJFMZZHCOKXHX-DUGPHZPDSA-N", "inchi": "InChI=1S/C22H30O3/c1-4-22(25)10-8-18-16-6-5-15-11-19(24)14(13-23)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,14,16-18,23,25H,5-10,12-13H2,2-3H3/t14?,16-,17+,18+,20+,21+,22+/m1/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C(CO)C[C@]4(C)[C@H]3CC[C@@]21C" }, { "compound_id": 2124010, "pref_name": "FLUMAZENIL", "inchikey": "OFBIFZUFASYYRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3", "smiles": "CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2" }, { "compound_id": 2124379, "pref_name": "ISOPROPAMIDE IODIDE", "inchikey": "BFSMWENDZZIWPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H32N2O.HI/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21;/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26);1H", "smiles": "CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C.[I-]" }, { "compound_id": 2323623, "pref_name": "RACEMETYROSINE", "inchikey": "NHTGHBARYWONDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)", "smiles": "CC(N)(Cc1ccc(O)cc1)C(=O)O" }, { "compound_id": 2128596, "pref_name": "UMBRALISIB", "inchikey": "IUVCFHHAEHNCFT-INIZCTEOSA-N", "inchi": "InChI=1S/C31H24F3N5O3/c1-15(2)41-24-9-7-18(12-22(24)34)27-26-30(35)36-14-37-31(26)39(38-27)16(3)29-25(17-5-4-6-19(32)11-17)28(40)21-13-20(33)8-10-23(21)42-29/h4-16H,1-3H3,(H2,35,36,37)/t16-/m0/s1", "smiles": "CC(C)Oc1ccc(-c2nn([C@@H](C)c3oc4ccc(F)cc4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1F" }, { "compound_id": 2127284, "pref_name": "MALIC ACID", "inchikey": "BJEPYKJPYRNKOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)", "smiles": "O=C(O)CC(O)C(=O)O" }, { "compound_id": 2324204, "pref_name": "ARSENIC TRIOXIDE", "inchikey": "KTTMEOWBIWLMSE-UHFFFAOYSA-N", "inchi": "InChI=1S/As4O6/c5-1-6-3-8-2(5)9-4(7-1)10-3", "smiles": "O1[As]2O[As]3O[As]1O[As](O2)O3" }, { "compound_id": 2128672, "pref_name": "VINDESINE SULFATE", "inchikey": "COFJBSXICYYSKG-OAUVCNBTSA-N", "inchi": "InChI=1S/C43H55N5O7.H2O4S/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50;1-5(2,3)4/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50);(H2,1,2,3,4)/t25-,34-,35+,36+,39-,40+,41+,42-,43-;/m0./s1", "smiles": "CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O" }, { "compound_id": 2324432, "pref_name": "MOTOLIMOD", "inchikey": "QSPOQCXMGPDIHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H34N4O2/c1-3-13-31(14-4-2)28(34)24-17-23-12-11-22(18-25(23)30-26(29)19-24)20-7-9-21(10-8-20)27(33)32-15-5-6-16-32/h7-12,17-18H,3-6,13-16,19H2,1-2H3,(H2,29,30)", "smiles": "CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2N=C(N)C1" }, { "compound_id": 2319125, "pref_name": "PINOCEMBRIN", "inchikey": "URFCJEUYXNAHFI-ZDUSSCGKSA-N", "inchi": "InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m0/s1", "smiles": "O=C1C[C@@H](c2ccccc2)Oc2cc(O)cc(O)c21" }, { "compound_id": 2128537, "pref_name": "TRICIRIBINE", "inchikey": "HOGVTUZUJGHKPL-HTVVRFAVSA-N", "inchi": "InChI=1S/C13H16N6O4/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(22)8(21)6(3-20)23-13/h2,4,6,8-9,13,20-22H,3H2,1H3,(H2,14,17)/t6-,8-,9-,13-/m1/s1", "smiles": "CN1N=C(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23" }, { "compound_id": 2124380, "pref_name": "ISOPROPYL ALCOHOL", "inchikey": "KFZMGEQAYNKOFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3", "smiles": "CC(C)O" }, { "compound_id": 2137729, "pref_name": "3'-HYDROXYPHENYLBUTAZONE-C4-GLUCURONIDE METABOLITE", "inchikey": "QTAROIGQPRBGAX-QVKBUXFFSA-N", "inchi": "InChI=1S/C25H30N2O10/c1-14(28)12-13-25(37-22-19(31)17(29)18(30)20(36-22)21(32)33)23(34)26(15-8-4-2-5-9-15)27(24(25)35)16-10-6-3-7-11-16/h2-11,14,17-22,28-33H,12-13H2,1H3/t14?,17-,18-,19+,20-,22?/m0/s1", "smiles": "CC(O)CCC1(OC2O[C@H](C(O)O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O" }, { "compound_id": 2324676, "pref_name": "EDRALBRUTINIB", "inchikey": "DNPOFZXZJJDQLB-MRXNPFEDSA-N", "inchi": "InChI=1S/C26H21F2N5O3/c1-2-4-21(34)32-12-11-16(13-32)33-14-18(22-23(33)26(35)31-30-25(22)29)15-7-9-17(10-8-15)36-24-19(27)5-3-6-20(24)28/h3,5-10,14,16H,11-13H2,1H3,(H2,29,30)(H,31,35)/t16-/m1/s1", "smiles": "CC#CC(=O)N1CC[C@@H](n2cc(-c3ccc(Oc4c(F)cccc4F)cc3)c3c(N)n[nH]c(=O)c32)C1" }, { "compound_id": 2322031, "pref_name": "BROXURIDINE", "inchikey": "WOVKYSAHUYNSMH-RRKCRQDMSA-N", "inchi": "InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1", "smiles": "O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br" }, { "compound_id": 2320898, "pref_name": "TG100-115", "inchikey": "UJIAQDJKSXQLIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N6O2/c19-16-15-17(24-18(20)23-16)22-14(10-4-2-6-12(26)8-10)13(21-15)9-3-1-5-11(25)7-9/h1-8,25-26H,(H4,19,20,22,23,24)", "smiles": "Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1" }, { "compound_id": 2319564, "pref_name": "IDOXIFENE", "inchikey": "JJKOTMDDZAJTGQ-DQSJHHFOSA-N", "inchi": "InChI=1S/C28H30INO/c1-2-27(22-8-4-3-5-9-22)28(23-10-14-25(29)15-11-23)24-12-16-26(17-13-24)31-21-20-30-18-6-7-19-30/h3-5,8-17H,2,6-7,18-21H2,1H3/b28-27-", "smiles": "CC/C(=C(\\c1ccc(I)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1" }, { "compound_id": 2138374, "pref_name": "2-AMINO-6-METHYL-THIOGUANINE", "inchikey": "YEGKYFQLKYGHAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11)", "smiles": "CSc1nc(N)nc2[nH]cnc12" }, { "compound_id": 2323620, "pref_name": "RIPASUDIL HYDROCHLORIDE DIHYDRATE", "inchikey": "CMDJNMACGABCKQ-XVSRHIFFSA-N", "inchi": "InChI=1S/C15H18FN3O2S.ClH.2H2O/c1-11-8-17-6-3-7-19(11)22(20,21)14-5-2-4-12-9-18-10-13(16)15(12)14;;;/h2,4-5,9-11,17H,3,6-8H2,1H3;1H;2*1H2/t11-;;;/m0.../s1", "smiles": "C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12.Cl.O.O" }, { "compound_id": 2137917, "pref_name": "3''-HYDROXY LOVASTATIN (ACID FORM)", "inchikey": "GWOSNYDXMPKPRY-FNXUIADHSA-N", "inchi": "InChI=1S/C24H38O7/c1-13-9-17-6-5-14(2)20(8-7-18(26)11-19(27)12-22(28)29)23(17)21(10-13)31-24(30)15(3)16(4)25/h5-6,9,13-16,18-21,23,25-27H,7-8,10-12H2,1-4H3,(H,28,29)/t13-,14-,15-,16?,18+,19+,20-,21-,23-/m0/s1", "smiles": "CC(O)[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21" }, { "compound_id": 2322232, "pref_name": "KETOPROFEN SODIUM", "inchikey": "OAPDLBHLMVYMCW-UHFFFAOYSA-M", "inchi": "InChI=1S/C16H14O3.Na/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12;/h2-11H,1H3,(H,18,19);/q;+1/p-1", "smiles": "CC(C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1.[Na+]" }, { "compound_id": 2128651, "pref_name": "VERDIPERSTAT", "inchikey": "FVJCUZCRPIMVLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15N3O2S/c1-7(2)16-6-5-14-8-3-4-12-9(8)10(15)13-11(14)17/h3-4,7,12H,5-6H2,1-2H3,(H,13,15,17)", "smiles": "CC(C)OCCn1c(=S)[nH]c(=O)c2[nH]ccc21" }, { "compound_id": 2324381, "pref_name": "FIRIBASTAT", "inchikey": "HJPXZXVKLGEMGP-YUMQZZPRSA-N", "inchi": "InChI=1S/C8H20N2O6S4/c9-7(1-3-19(11,12)13)5-17-18-6-8(10)2-4-20(14,15)16/h7-8H,1-6,9-10H2,(H,11,12,13)(H,14,15,16)/t7-,8-/m0/s1", "smiles": "N[C@@H](CCS(=O)(=O)O)CSSC[C@@H](N)CCS(=O)(=O)O" }, { "compound_id": 2127856, "pref_name": "PITAVASTATIN", "inchikey": "VGYFMXBACGZSIL-MCBHFWOFSA-N", "inchi": "InChI=1S/C25H24FNO4/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31)/b12-11+/t18-,19-/m1/s1", "smiles": "O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1" }, { "compound_id": 2319674, "pref_name": "LEVOMEPROMAZINE HYDROCHLORIDE", "inchikey": "ODLGFPIWRAEFAN-PFEQFJNWSA-N", "inchi": "InChI=1S/C19H24N2OS.ClH/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21;/h5-11,14H,12-13H2,1-4H3;1H/t14-;/m1./s1", "smiles": "COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2.Cl" }, { "compound_id": 2323836, "pref_name": "LOXAPINE", "inchikey": "XJGVXQDUIWGIRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3", "smiles": "CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1" }, { "compound_id": 2129070, "pref_name": "ZIPRASIDONE", "inchikey": "MVWVFYHBGMAFLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)", "smiles": "O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1" }, { "compound_id": 2127970, "pref_name": "QUETIAPINE", "inchikey": "URKOMYMAXPYINW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2", "smiles": "OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1" }, { "compound_id": 2318982, "pref_name": "CETRIMIDE", "inchikey": "CXRFDZFCGOPDTD-UHFFFAOYSA-M", "inchi": "InChI=1S/C17H38N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4;/h5-17H2,1-4H3;1H/q+1;/p-1", "smiles": "CCCCCCCCCCCCCC[N+](C)(C)C.[Br-]" }, { "compound_id": 2324032, "pref_name": "DANEGAPTIDE", "inchikey": "BIZKIHUJGMSVFD-MNOVXSKESA-N", "inchi": "InChI=1S/C14H17N3O4/c15-7-12(18)17-8-10(6-11(17)14(20)21)16-13(19)9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,19)(H,20,21)/t10-,11+/m1/s1", "smiles": "NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O" }, { "compound_id": 2322311, "pref_name": "NONOXYNOL 9", "inchikey": "FBWNMEQMRUMQSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H60O10/c1-2-3-4-5-6-7-8-9-32-10-12-33(13-11-32)43-31-30-42-29-28-41-27-26-40-25-24-39-23-22-38-21-20-37-19-18-36-17-16-35-15-14-34/h10-13,34H,2-9,14-31H2,1H3", "smiles": "CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1" }, { "compound_id": 2126958, "pref_name": "IBUPROFEN ARGININE", "inchikey": "GCCOJNYCFNSJII-VWMHFEHESA-N", "inchi": "InChI=1S/C13H18O2.C6H14N4O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;7-4(5(11)12)2-1-3-10-6(8)9/h4-7,9-10H,8H2,1-3H3,(H,14,15);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t;4-/m.0/s1", "smiles": "CC(C)Cc1ccc(C(C)C(=O)O)cc1.N=C(N)NCCC[C@H](N)C(=O)O" }, { "compound_id": 2125513, "pref_name": "TRIAMCINOLONE", "inchikey": "GFNANZIMVAIWHM-OBYCQNJPSA-N", "inchi": "InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1", "smiles": "C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO" }, { "compound_id": 2138158, "pref_name": "(S)-8-O-WARFARIN GLUCURONIDE", "inchikey": "CFVGBYFDDKYFMF-HGIXMFOBSA-N", "inchi": "InChI=1S/C25H24O11/c1-11(26)10-14(12-6-3-2-4-7-12)16-17(27)13-8-5-9-15(21(13)35-24(16)33)34-25-20(30)18(28)19(29)22(36-25)23(31)32/h2-9,14,18-20,22,25,27-30H,10H2,1H3,(H,31,32)/t14-,18-,19-,20+,22-,25?/m0/s1", "smiles": "CC(=O)C[C@@H](c1ccccc1)c1c(O)c2cccc(OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c2oc1=O" }, { "compound_id": 2319796, "pref_name": "IBERDOMIDE HYDROCHLORIDE", "inchikey": "VVHQVXXPZDALDV-BOXHHOBZSA-N", "inchi": "InChI=1S/C25H27N3O5.ClH/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27;/h1-7,21H,8-16H2,(H,26,29,30);1H/t21-;/m0./s1", "smiles": "Cl.O=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)C(=O)N1" }, { "compound_id": 2323869, "pref_name": "HSK-3486", "inchikey": "BMEARIQHWSVDBS-SNVBAGLBSA-N", "inchi": "InChI=1S/C14H20O/c1-9(2)12-5-4-6-13(14(12)15)10(3)11-7-8-11/h4-6,9-11,15H,7-8H2,1-3H3/t10-/m1/s1", "smiles": "CC(C)c1cccc([C@H](C)C2CC2)c1O" }, { "compound_id": 2321977, "pref_name": "AMG-208", "inchikey": "HEAIZQNMNCHNFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17N5O2/c1-28-16-7-8-17-19(13-16)23-12-11-20(17)29-14-22-25-24-21-10-9-18(26-27(21)22)15-5-3-2-4-6-15/h2-13H,14H2,1H3", "smiles": "COc1ccc2c(OCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1" }, { "compound_id": 2320751, "pref_name": "SODIUM IODIDE I 123", "inchikey": "FVAUCKIRQBBSSJ-VVUPZWBASA-M", "inchi": "InChI=1S/HI.Na/h1H;/q;+1/p-1/i1-4;", "smiles": "[123I-].[Na+]" }, { "compound_id": 2125493, "pref_name": "TORSEMIDE", "inchikey": "NGBFQHCMQULJNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)", "smiles": "Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1" }, { "compound_id": 2323704, "pref_name": "TARIQUIDAR", "inchikey": "LGGHDPFKSSRQNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)", "smiles": "COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2" }, { "compound_id": 2128502, "pref_name": "TONAPOFYLLINE", "inchikey": "ZWTVVWUOTJRXKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H32N4O4/c1-3-13-25-17-16(18(29)26(14-4-2)20(25)30)23-19(24-17)22-10-7-21(8-11-22,9-12-22)6-5-15(27)28/h3-14H2,1-2H3,(H,23,24)(H,27,28)", "smiles": "CCCn1c(=O)c2nc(C34CCC(CCC(=O)O)(CC3)CC4)[nH]c2n(CCC)c1=O" }, { "compound_id": 2319688, "pref_name": "VALEMETOSTAT TOSYLATE", "inchikey": "JSBKGJUYSLVFPF-WJQUPPJOSA-N", "inchi": "InChI=1S/C26H34ClN3O4.C7H8O3S/c1-14-11-15(2)29-25(32)20(14)13-28-24(31)19-12-21(27)23-22(16(19)3)33-26(4,34-23)17-7-9-18(10-8-17)30(5)6;1-6-2-4-7(5-3-6)11(8,9)10/h11-12,17-18H,7-10,13H2,1-6H3,(H,28,31)(H,29,32);2-5H,1H3,(H,8,9,10)/t17-,18-,26-;/m1./s1", "smiles": "Cc1cc(C)c(CNC(=O)c2cc(Cl)c3c(c2C)O[C@@](C)([C@H]2CC[C@H](N(C)C)CC2)O3)c(=O)[nH]1.Cc1ccc(S(=O)(=O)O)cc1" }, { "compound_id": 2127448, "pref_name": "MOXIFLOXACIN", "inchikey": "FABPRXSRWADJSP-MEDUHNTESA-N", "inchi": "InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/t11-,16+/m0/s1", "smiles": "COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12" }, { "compound_id": 2125328, "pref_name": "SULFAPYRIDINE", "inchikey": "GECHUMIMRBOMGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)", "smiles": "Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1" }, { "compound_id": 2320114, "pref_name": "MK-0557", "inchikey": "RMYZIRFUCOMQRH-CAJLXGCNSA-N", "inchi": "InChI=1S/C22H19FN4O3/c23-17-3-1-2-4-18(17)27-12-8-19(26-27)25-20(28)14-5-9-22(10-6-14)16-13-24-11-7-15(16)21(29)30-22/h1-4,7-8,11-14H,5-6,9-10H2,(H,25,26,28)/t14-,22-", "smiles": "O=C1O[C@]2(CC[C@H](C(=O)Nc3ccn(-c4ccccc4F)n3)CC2)c2cnccc21" }, { "compound_id": 2319444, "pref_name": "POLYVINYL ALCOHOL", "inchikey": "IMROMDMJAWUWLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4O/c1-2-3/h2-3H,1H2", "smiles": "C=CO" }, { "compound_id": 2123615, "pref_name": "DEMECLOCYCLINE HYDROCHLORIDE", "inchikey": "GVSJQNRGSCOSNJ-KBHRXELFSA-N", "inchi": "InChI=1S/C21H21ClN2O8.ClH/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31;/h3-4,6-7,14-15,25-26,28-29,32H,5H2,1-2H3,(H2,23,31);1H/t6-,7-,14-,15-,21-;/m0./s1", "smiles": "CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12.Cl" }, { "compound_id": 2138165, "pref_name": "2-CHLOROPHENYL-BISPHENYLMETHANE", "inchikey": "IWUWHGXBCVDMST-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15Cl/c20-18-14-8-7-13-17(18)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19H", "smiles": "Clc1ccccc1C(c1ccccc1)c1ccccc1" }, { "compound_id": 2126860, "pref_name": "GLUCOSAMINE SULFATE", "inchikey": "CVCQAQVBOPNTFI-AAONGDSNSA-N", "inchi": "InChI=1S/2C6H13NO5.H2O4S/c2*7-3-5(10)4(9)2(1-8)12-6(3)11;1-5(2,3)4/h2*2-6,8-11H,1,7H2;(H2,1,2,3,4)/t2*2-,3-,4-,5-,6?;/m11./s1", "smiles": "N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.O=S(=O)(O)O" }, { "compound_id": 2137654, "pref_name": "N-(2-DIETHYLAMINOETHYL)-5-[(5-FLUORO-2-OXO-INDOLIN-3-YL)METHYL]-2,4-DIMETHYL-1H-PYRROLE-3-CARBOXAMIDE", "inchikey": "NRDHEYRGEVUWJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H29FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11,17,25H,5-6,9-10,12H2,1-4H3,(H,24,29)(H,26,28)", "smiles": "CCN(CC)CCNC(=O)c1c(C)[nH]c(CC2C(=O)Nc3ccc(F)cc32)c1C" }, { "compound_id": 2127873, "pref_name": "POLMACOXIB", "inchikey": "IJWPAFMIFNSIGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16FNO4S/c1-18(2)17(21)15(12-4-3-5-13(19)10-12)16(24-18)11-6-8-14(9-7-11)25(20,22)23/h3-10H,1-2H3,(H2,20,22,23)", "smiles": "CC1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2cccc(F)c2)C1=O" }, { "compound_id": 2319267, "pref_name": "RWJ-67657", "inchikey": "QSUSKMBNZQHHPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H24FN3O/c28-24-13-11-22(12-14-24)26-27(23-15-17-29-18-16-23)31(25(30-26)10-4-5-20-32)19-6-9-21-7-2-1-3-8-21/h1-3,7-8,11-18,32H,5-6,9,19-20H2", "smiles": "OCCC#Cc1nc(-c2ccc(F)cc2)c(-c2ccncc2)n1CCCc1ccccc1" }, { "compound_id": 2124363, "pref_name": "IPRATROPIUM BROMIDE", "inchikey": "KEWHKYJURDBRMN-XSAPEOHZSA-M", "inchi": "InChI=1S/C20H30NO3.BrH.H2O/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;;/h4-8,14,16-19,22H,9-13H2,1-3H3;1H;1H2/q+1;;/p-1/t16-,17+,18+,19?,21?;;", "smiles": "CC(C)[N+]1(C)[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2.O.[Br-]" }, { "compound_id": 2128647, "pref_name": "VELUSETRAG", "inchikey": "HXLOHDZQBKCUCR-WOZUAGRISA-N", "inchi": "InChI=1S/C25H36N4O5S/c1-16(2)29-23-8-6-5-7-17(23)11-22(25(29)32)24(31)26-18-12-19-9-10-20(13-18)28(19)15-21(30)14-27(3)35(4,33)34/h5-8,11,16,18-21,30H,9-10,12-15H2,1-4H3,(H,26,31)/t18-,19+,20-,21-/m0/s1", "smiles": "CC(C)n1c(=O)c(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3C[C@@H](O)CN(C)S(C)(=O)=O)cc2ccccc21" }, { "compound_id": 2322410, "pref_name": "AUS-131", "inchikey": "ADFCQWZHKCXPAJ-GFCCVEGCSA-N", "inchi": "InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1", "smiles": "Oc1ccc([C@H]2COc3cc(O)ccc3C2)cc1" }, { "compound_id": 2124933, "pref_name": "PENTAMIDINE ISETHIONATE", "inchikey": "YBVNFKZSMZGRAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N4O2.2C2H6O4S/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23;2*3-1-2-7(4,5)6/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23);2*3H,1-2H2,(H,4,5,6)", "smiles": "N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO" }, { "compound_id": 2138276, "pref_name": "6-HYDROXYMETHYLANDROSTA-1,4,6-TRIENE-3,7-DIONE", "inchikey": "MNBSDZVEXCMDRX-DAELLWKTSA-N", "inchi": "InChI=1S/C20H24O3/c1-19-7-5-13(22)10-17(19)12(11-21)9-14-15-3-4-18(23)20(15,2)8-6-16(14)19/h5,7,9-10,14-16,21H,3-4,6,8,11H2,1-2H3/t14-,15-,16-,19+,20-/m0/s1", "smiles": "C[C@]12C=CC(=O)C=C1C(CO)=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12" }, { "compound_id": 2324298, "pref_name": "IODOMETOMIDATE I-123, R-", "inchikey": "KECBLXVYTIVCTG-SECBINFHSA-N", "inchi": "InChI=1S/C13H13IN2O2/c1-9(10-3-5-11(14)6-4-10)16-8-15-7-12(16)13(17)18-2/h3-9H,1-2H3/t9-/m1/s1", "smiles": "COC(=O)c1cncn1[C@H](C)c1ccc(I)cc1" }, { "compound_id": 2128673, "pref_name": "VINFLUNINE", "inchikey": "NMDYYWFGPIMTKO-KLCPSUAYSA-N", "inchi": "InChI=1S/C45H54F2N4O8/c1-8-42-14-11-16-51-17-15-43(36(42)51)30-19-31(34(56-5)20-33(30)49(4)37(43)45(55,40(54)58-7)38(42)59-25(2)52)44(39(53)57-6)21-26-18-27(41(3,46)47)23-50(22-26)24-29-28-12-9-10-13-32(28)48-35(29)44/h9-14,19-20,26-27,36-38,48,55H,8,15-18,21-24H2,1-7H3/t26-,27+,36-,37+,38+,42+,43+,44-,45-/m0/s1", "smiles": "CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[C@@H](C(C)(F)F)CN(Cc8c6[nH]c6ccccc86)C7)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32" }, { "compound_id": 2319572, "pref_name": "GESTONORONE CAPROATE", "inchikey": "XURCMZMFZXXQDJ-UKNJCJGYSA-N", "inchi": "InChI=1S/C26H38O4/c1-4-5-6-7-24(29)30-26(17(2)27)15-13-23-22-10-8-18-16-19(28)9-11-20(18)21(22)12-14-25(23,26)3/h16,20-23H,4-15H2,1-3H3/t20-,21+,22+,23-,25-,26-/m0/s1", "smiles": "CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C" }, { "compound_id": 2320570, "pref_name": "NELIVAPTAN", "inchikey": "NJXZWIIMWNEOGJ-WEWKHQNJSA-N", "inchi": "InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1", "smiles": "COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3ccccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1" }, { "compound_id": 2126134, "pref_name": "CAPRAVIRINE", "inchikey": "YQXCVAGCMNFUMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20Cl2N4O2S/c1-12(2)18-19(29-16-8-14(21)7-15(22)9-16)26(10-13-3-5-24-6-4-13)17(25-18)11-28-20(23)27/h3-9,12H,10-11H2,1-2H3,(H2,23,27)", "smiles": "CC(C)c1nc(COC(N)=O)n(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1" }, { "compound_id": 2127693, "pref_name": "PARDOPRUNOX", "inchikey": "YVPUUUDAZYFFQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15N3O2/c1-14-5-7-15(8-6-14)10-4-2-3-9-11(10)17-12(16)13-9/h2-4H,5-8H2,1H3,(H,13,16)", "smiles": "CN1CCN(c2cccc3[nH]c(=O)oc23)CC1" }, { "compound_id": 2125526, "pref_name": "TRIFLUPROMAZINE", "inchikey": "XSCGXQMFQXDFCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3", "smiles": "CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21" }, { "compound_id": 2324384, "pref_name": "ATUVECICLIB", "inchikey": "ACWKGTGIJRCOOM-HHHXNRCGSA-N", "inchi": "InChI=1S/C18H18FN5O2S/c1-26-16-9-13(19)6-7-15(16)17-21-11-22-18(24-17)23-14-5-3-4-12(8-14)10-27(2,20)25/h3-9,11,20H,10H2,1-2H3,(H,21,22,23,24)/t27-/m1/s1", "smiles": "COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@](C)(=N)=O)c2)n1" }, { "compound_id": 2320658, "pref_name": "BRIMAPITIDE", "inchikey": "BAAXVYBAMNDCIB-BMCUWHFPSA-N", "inchi": "InChI=1S/C164H286N66O40/c1-84(2)77-106(217-139(254)108(79-89-33-10-9-11-34-89)220-146(261)112-48-28-72-226(112)153(268)105(55-58-119(171)236)216-148(263)123(86(5)6)222-147(262)115-51-29-73-227(115)151(266)103(45-25-69-199-163(188)189)214-142(257)110(83-231)221-137(252)100(53-56-117(169)234)202-126(241)90(168)80-122(239)240)138(253)219-109(81-120(172)237)140(255)218-107(78-85(3)4)141(256)223-124(87(7)232)149(264)224-125(88(8)233)155(270)229-75-31-50-114(229)144(259)212-99(44-24-68-198-162(186)187)135(250)213-102(37-14-17-61-167)150(265)225-71-27-47-111(225)145(260)215-104(46-26-70-200-164(190)191)152(267)230-76-32-52-116(230)154(269)228-74-30-49-113(228)143(258)211-98(43-23-67-197-161(184)185)134(249)208-95(40-20-64-194-158(178)179)131(246)207-97(42-22-66-196-160(182)183)133(248)210-101(54-57-118(170)235)136(251)209-96(41-21-65-195-159(180)181)132(247)206-94(39-19-63-193-157(176)177)130(245)205-93(36-13-16-60-166)129(244)204-92(35-12-15-59-165)128(243)203-91(38-18-62-192-156(174)175)127(242)201-82-121(173)238/h9-11,33-34,84-88,90-116,123-125,231-233H,12-32,35-83,165-168H2,1-8H3,(H2,169,234)(H2,170,235)(H2,171,236)(H2,172,237)(H2,173,238)(H,201,242)(H,202,241)(H,203,243)(H,204,244)(H,205,245)(H,206,247)(H,207,246)(H,208,249)(H,209,251)(H,210,248)(H,211,258)(H,212,259)(H,213,250)(H,214,257)(H,215,260)(H,216,263)(H,217,254)(H,218,255)(H,219,253)(H,220,261)(H,221,252)(H,222,262)(H,223,256)(H,224,264)(H,239,240)(H4,174,175,192)(H4,176,177,193)(H4,178,179,194)(H4,180,181,195)(H4,182,183,196)(H4,184,185,197)(H4,186,187,198)(H4,188,189,199)(H4,190,191,200)/t87-,88-,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,123+,124+,125+/m0/s1", "smiles": "CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CO)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](N)CC(=O)O)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)NCC(N)=O)[C@H](C)O)[C@H](C)O" }, { "compound_id": 2318731, "pref_name": "CHLOROPHENYLPIPERAZINE", "inchikey": "VHFVKMTVMIZMIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2", "smiles": "Clc1cccc(N2CCNCC2)c1" }, { "compound_id": 2323944, "pref_name": "GEDATOLISIB", "inchikey": "DWZAEMINVBZMHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)", "smiles": "CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1" }, { "compound_id": 2123155, "pref_name": "BENDAMUSTINE HYDROCHLORIDE", "inchikey": "ZHSKUOZOLHMKEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21Cl2N3O2.ClH/c1-20-14-6-5-12(21(9-7-17)10-8-18)11-13(14)19-15(20)3-2-4-16(22)23;/h5-6,11H,2-4,7-10H2,1H3,(H,22,23);1H", "smiles": "Cl.Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21" }, { "compound_id": 2124980, "pref_name": "PILOCARPINE HYDROCHLORIDE", "inchikey": "RNAICSBVACLLGM-GNAZCLTHSA-N", "inchi": "InChI=1S/C11H16N2O2.ClH/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2;/h5,7-8,10H,3-4,6H2,1-2H3;1H/t8-,10-;/m0./s1", "smiles": "CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C.Cl" }, { "compound_id": 2128292, "pref_name": "SUFENTANIL", "inchikey": "GGCSSNBKKAUURC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3", "smiles": "CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1" }, { "compound_id": 2321991, "pref_name": "TROLAMINE", "inchikey": "GSEJCLTVZPLZKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2", "smiles": "OCCN(CCO)CCO" }, { "compound_id": 2321546, "pref_name": "FLUTRIMAZOLE", "inchikey": "QHMWCHQXCUNUAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16F2N2/c23-19-12-10-18(11-13-19)22(26-15-14-25-16-26,17-6-2-1-3-7-17)20-8-4-5-9-21(20)24/h1-16H", "smiles": "Fc1ccc(C(c2ccccc2)(c2ccccc2F)n2ccnc2)cc1" }, { "compound_id": 2127282, "pref_name": "MAGNESIUM STEARATE", "inchikey": "HQKMJHAJHXVSDF-UHFFFAOYSA-L", "inchi": "InChI=1S/2C18H36O2.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2", "smiles": "CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Mg+2]" }, { "compound_id": 2137966, "pref_name": "NORNITROGEN MUSTARD", "inchikey": "TXFLGZOGNOOEFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9Cl2N/c5-1-3-7-4-2-6/h7H,1-4H2", "smiles": "ClCCNCCCl" }, { "compound_id": 2124960, "pref_name": "PHENDIMETRAZINE TARTRATE", "inchikey": "VEPOHXYIFQMVHW-XOZOLZJESA-N", "inchi": "InChI=1S/C12H17NO.C4H6O6/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11;5-1(3(7)8)2(6)4(9)10/h3-7,10,12H,8-9H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t10-,12+;/m0./s1", "smiles": "C[C@H]1[C@H](c2ccccc2)OCCN1C.O=C(O)C(O)C(O)C(=O)O" }, { "compound_id": 2123516, "pref_name": "COCAINE HYDROCHLORIDE", "inchikey": "PIQVDUKEQYOJNR-VZXSFKIWSA-N", "inchi": "InChI=1S/C17H21NO4.ClH/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11;/h3-7,12-15H,8-10H2,1-2H3;1H/t12-,13+,14-,15+;/m0./s1", "smiles": "COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C.Cl" }, { "compound_id": 2125353, "pref_name": "TALAZOPARIB TOSYLATE", "inchikey": "QUQKKHBYEFLEHK-QNBGGDODSA-N", "inchi": "InChI=1S/C19H14F2N6O.C7H8O3S/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28;1-6-2-4-7(5-3-6)11(8,9)10/h2-8,15-16,24H,1H3,(H,26,28);2-5H,1H3,(H,8,9,10)/t15-,16-;/m1./s1", "smiles": "Cc1ccc(S(=O)(=O)O)cc1.Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1" }, { "compound_id": 2321659, "pref_name": "CYCLOBARBITAL", "inchikey": "WTYGAUXICFETTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17)", "smiles": "CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O" }, { "compound_id": 2324764, "pref_name": "PFK-158", "inchikey": "IAJOMYABKVAZCN-AATRIKPKSA-N", "inchi": "InChI=1S/C18H11F3N2O/c19-18(20,21)14-3-1-12-2-4-15(23-16(12)11-14)5-6-17(24)13-7-9-22-10-8-13/h1-11H/b6-5+", "smiles": "O=C(/C=C/c1ccc2ccc(C(F)(F)F)cc2n1)c1ccncc1" }, { "compound_id": 2138231, "pref_name": "NAM N-OXIDE", "inchikey": "USSFUVKEHXDAPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N2O2/c7-6(9)5-2-1-3-8(10)4-5/h1-4H,(H2,7,9)", "smiles": "NC(=O)c1ccc[n+]([O-])c1" }, { "compound_id": 2138322, "pref_name": "4-(3-PYRIDYL)-BUTANOIC ACID", "inchikey": "MFYZACBRKCFXDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h2,4,6-7H,1,3,5H2,(H,11,12)", "smiles": "O=C(O)CCCc1cccnc1" }, { "compound_id": 2321941, "pref_name": "DAROTROPIUM BROMIDE", "inchikey": "CWRNUVNMUYSOFQ-XITXYIRHSA-M", "inchi": "InChI=1S/C24H29N2.BrH/c1-26(2)22-13-14-23(26)16-19(15-22)17-24(18-25,20-9-5-3-6-10-20)21-11-7-4-8-12-21;/h3-12,19,22-23H,13-17H2,1-2H3;1H/q+1;/p-1/t19-,22+,23-;", "smiles": "C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]" }, { "compound_id": 2319655, "pref_name": "PROCYCLIDINE", "inchikey": "WYDUSKDSKCASEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2", "smiles": "OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1" }, { "compound_id": 2123882, "pref_name": "ESOMEPRAZOLE STRONTIUM", "inchikey": "NCGHIAKEJNQSMS-QLGOZJDFSA-N", "inchi": "InChI=1S/2C17H18N3O3S.4H2O.Sr/c2*1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;;;;;/h2*5-8H,9H2,1-4H3;4*1H2;/q2*-1;;;;;+2/t2*24-;;;;;/m00...../s1", "smiles": "COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.O.O.O.O.[Sr+2]" }, { "compound_id": 2320910, "pref_name": "QUININE DIHYDROCHLORIDE", "inchikey": "NNKXWRRDHYTHFP-HZQSTTLBSA-N", "inchi": "InChI=1S/C20H24N2O2.2ClH/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;;/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;2*1H/t13-,14-,19-,20+;;/m0../s1", "smiles": "C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.Cl.Cl" }, { "compound_id": 2125221, "pref_name": "SELENIOUS ACID", "inchikey": "MCAHWIHFGHIESP-UHFFFAOYSA-N", "inchi": "InChI=1S/H2O3Se/c1-4(2)3/h(H2,1,2,3)", "smiles": "O=[Se](O)O" }, { "compound_id": 2320621, "pref_name": "MAGNESIUM OXYBATE", "inchikey": "QWZIZKOBUUSCLO-UHFFFAOYSA-L", "inchi": "InChI=1S/2C4H8O3.Mg/c2*5-3-1-2-4(6)7;/h2*5H,1-3H2,(H,6,7);/q;;+2/p-2", "smiles": "O=C([O-])CCCO.O=C([O-])CCCO.[Mg+2]" }, { "compound_id": 2324756, "pref_name": "DAROVASERTIB", "inchikey": "XXJXHXJWQSCNPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23F3N8O/c1-21(27)6-10-33(11-7-21)15-5-3-9-29-19(15)32-20(34)17-18(26)30-12-14(31-17)16-13(22(23,24)25)4-2-8-28-16/h2-5,8-9,12H,6-7,10-11,27H2,1H3,(H2,26,30)(H,29,32,34)", "smiles": "CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3C(F)(F)F)cnc2N)CC1" }, { "compound_id": 2320744, "pref_name": "CINOBUFOTALIN", "inchikey": "KBKUJJFDSHBPPA-ZNCGZLKOSA-N", "inchi": "InChI=1S/C26H34O7/c1-14(27)32-21-20(15-4-5-19(29)31-13-15)24(3)10-7-17-18(26(24)22(21)33-26)8-11-25(30)12-16(28)6-9-23(17,25)2/h4-5,13,16-18,20-22,28,30H,6-12H2,1-3H3/t16-,17-,18+,20-,21+,22+,23+,24+,25-,26+/m0/s1", "smiles": "CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C)[C@]23O[C@H]13" }, { "compound_id": 2123156, "pref_name": "BENDROFLUMETHIAZIDE", "inchikey": "HDWIHXWEUNVBIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23)", "smiles": "NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O" }, { "compound_id": 2324965, "pref_name": "INAVOLISIB", "inchikey": "SGEUNORSOZVTOL-CABZTGNLSA-N", "inchi": "InChI=1S/C18H19F2N5O4/c1-9(16(21)26)22-10-2-3-11-13(6-10)28-5-4-24-7-14(23-17(11)24)25-12(15(19)20)8-29-18(25)27/h2-3,6-7,9,12,15,22H,4-5,8H2,1H3,(H2,21,26)/t9-,12-/m0/s1", "smiles": "C[C@H](Nc1ccc2c(c1)OCCn1cc(N3C(=O)OC[C@H]3C(F)F)nc1-2)C(N)=O" }, { "compound_id": 2127734, "pref_name": "PEMIGATINIB", "inchikey": "HCDMJFOHIXMBOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27F2N5O4/c1-4-30-21-14(11-27-23-16(21)9-15(28-23)13-29-5-7-35-8-6-29)12-31(24(30)32)22-19(25)17(33-2)10-18(34-3)20(22)26/h9-11H,4-8,12-13H2,1-3H3,(H,27,28)", "smiles": "CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21" }, { "compound_id": 2318631, "pref_name": "PENETRATIN", "inchikey": "MCYTYTUNNNZWOK-LCLOTLQISA-N", "inchi": 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"smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O" }, { "compound_id": 2138320, "pref_name": "3-HYDROXYMETHYL-FLUOROPHENYL PIPERIDINE", "inchikey": "IBOPBHBOBJYXTD-JQWIXIFHSA-N", "inchi": "InChI=1S/C12H16FNO/c13-11-3-1-9(2-4-11)12-5-6-14-7-10(12)8-15/h1-4,10,12,14-15H,5-8H2/t10-,12-/m0/s1", "smiles": "OC[C@@H]1CNCC[C@H]1c1ccc(F)cc1" }, { "compound_id": 2123246, "pref_name": "BUPIVACAINE", "inchikey": "LEBVLXFERQHONN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)", "smiles": "CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C" }, { "compound_id": 2324070, "pref_name": "FLUOROFURANYLNORPROGESTERONE F-18", "inchikey": "VJKRBRUNEOHPBS-JQKUZGBFSA-N", "inchi": "InChI=1S/C25H29FO5/c1-24-9-8-17-16-7-5-15(27)11-14(16)4-6-18(17)19(24)12-22-25(24,21(28)13-26)31-23(30-22)20-3-2-10-29-20/h2-3,10-11,16-19,22-23H,4-9,12-13H2,1H3/t16-,17+,18+,19-,22+,23+,24-,25+/m0/s1/i26-1", "smiles": "C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1C[C@H]1O[C@@H](c3ccco3)O[C@]12C(=O)C[18F]" }, { "compound_id": 2123692, "pref_name": "DIDANOSINE", "inchikey": "BXZVVICBKDXVGW-NKWVEPMBSA-N", "inchi": "InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1", "smiles": "O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1" }, { "compound_id": 2318691, "pref_name": "AMINEPTINE", "inchikey": "ONNOFKFOZAJDHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27NO2/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25)", "smiles": "O=C(O)CCCCCCNC1c2ccccc2CCc2ccccc21" }, { "compound_id": 2125619, "pref_name": "ZALEPLON", "inchikey": "HUNXMJYCHXQEGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17/h4-9,11H,3H2,1-2H3", "smiles": "CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1" }, { "compound_id": 2131093, "pref_name": "AZD9056", "inchikey": "HSQAARMBHJCUOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H35ClN2O2/c25-22-5-4-17(3-1-6-26-7-2-8-28)12-21(22)23(29)27-16-24-13-18-9-19(14-24)11-20(10-18)15-24/h4-5,12,18-20,26,28H,1-3,6-11,13-16H2,(H,27,29)", "smiles": "O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CCCNCCCO)ccc1Cl" }, { "compound_id": 2321091, "pref_name": "ALUMINUM CHLORIDE", "inchikey": "JGDITNMASUZKPW-UHFFFAOYSA-K", "inchi": "InChI=1S/Al.3ClH.6H2O/h;3*1H;6*1H2/q+3;;;;;;;;;/p-3", "smiles": "Cl[Al](Cl)Cl.O.O.O.O.O.O" }, { "compound_id": 2123276, "pref_name": "CALCITRIOL", "inchikey": "GMRQFYUYWCNGIN-NKMMMXOESA-N", "inchi": "InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1", "smiles": "C=C1/C(=C\\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O" }, { "compound_id": 2128631, "pref_name": "VARDENAFIL", "inchikey": "SECKRCOLJRRGGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)", "smiles": "CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12" }, { "compound_id": 2127196, "pref_name": "LEVOTOFISOPAM", "inchikey": "RUJBDQSFYCKFAA-OAHLLOKOSA-N", "inchi": "InChI=1S/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3/t15-/m1/s1", "smiles": "CC[C@@H]1C(C)=NN=C(c2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc21" }, { "compound_id": 2128399, "pref_name": "TEGAVIVINT", "inchikey": "GAPRVZKWPDRAJA-QOPKLXIQSA-N", "inchi": "InChI=1S/C28H36N4O6S2/c1-17-9-18(2)14-31(13-17)39(35,36)21-5-7-23-25(11-21)28(30-34)26-12-22(6-8-24(26)27(23)29-33)40(37,38)32-15-19(3)10-20(4)16-32/h5-8,11-12,17-20,33-34H,9-10,13-16H2,1-4H3/b29-27-,30-28-/t17-,18+,19-,20+", "smiles": "C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc3c(c2)C(=NO)c2cc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)ccc2C3=NO)C1" }, { "compound_id": 2126531, "pref_name": "EC-17", "inchikey": "ZMTAPBHUSYTHBY-PMERELPUSA-N", "inchi": "InChI=1S/C42H36N10O10S/c43-33(55)12-11-30(38(58)59)52(37(57)20-1-3-21(4-2-20)46-18-23-19-47-35-34(48-23)36(56)51-40(44)50-35)14-13-45-41(63)49-22-5-8-27-26(15-22)39(60)62-42(27)28-9-6-24(53)16-31(28)61-32-17-25(54)7-10-29(32)42/h1-10,15-17,19,30,46,53-54H,11-14,18H2,(H2,43,55)(H,58,59)(H2,45,49,63)(H3,44,47,50,51,56)/t30-/m0/s1", "smiles": "NC(=O)CC[C@@H](C(=O)O)N(CCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1" }, { "compound_id": 2127882, "pref_name": "PORFIROMYCIN", "inchikey": "HRHKSTOGXBBQCB-VFWICMBZSA-N", "inchi": "InChI=1S/C16H20N4O5/c1-6-10(17)13(22)9-7(5-25-15(18)23)16(24-3)14-8(19(14)2)4-20(16)11(9)12(6)21/h7-8,14H,4-5,17H2,1-3H3,(H2,18,23)/t7-,8+,14+,16-,19?/m1/s1", "smiles": "CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1[C@@H]2N1C" }, { "compound_id": 2125137, "pref_name": "REGORAFENIB", "inchikey": "FNHKPVJBJVTLMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32)", "smiles": "CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1" }, { "compound_id": 2319156, "pref_name": "METHOXAMINE", "inchikey": "WJAJPNHVVFWKKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3", "smiles": "COc1ccc(OC)c(C(O)C(C)N)c1" }, { "compound_id": 2123058, "pref_name": "ASENAPINE", "inchikey": "VSWBSWWIRNCQIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3", "smiles": "CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1" }, { "compound_id": 2318750, "pref_name": "TEBIPENEM PIVOXIL", "inchikey": "SNUDIPVBUUXCDG-QHSBEEBCSA-N", "inchi": "InChI=1S/C22H31N3O6S2/c1-11-15-14(12(2)26)18(27)25(15)16(19(28)30-10-31-20(29)22(3,4)5)17(11)33-13-8-24(9-13)21-23-6-7-32-21/h11-15,26H,6-10H2,1-5H3/t11-,12-,14-,15-/m1/s1", "smiles": "C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@H]12" }, { "compound_id": 2138236, "pref_name": "N-(2-AMINOETHYL)-5-[(Z)-(5-FLUORO-2-OXO-INDOLIN-3-YLIDENE)METHYL]-2,4-DIMETHYL-1HPYRROLE-3-CARBOXAMIDE", "inchikey": "MUXSMSOGTBJZDC-JYRVWZFOSA-N", "inchi": "InChI=1S/C18H19FN4O2/c1-9-15(22-10(2)16(9)18(25)21-6-5-20)8-13-12-7-11(19)3-4-14(12)23-17(13)24/h3-4,7-8,22H,5-6,20H2,1-2H3,(H,21,25)(H,23,24)/b13-8-", "smiles": "Cc1[nH]c(/C=C2\\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCN" }, { "compound_id": 2319598, "pref_name": "CARBACYCLIC PHOSPHATIDIC ACID", "inchikey": "PUPWWTUVIZOPTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H41O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(23)26-18-21-19-27-28(24,25)20-21/h9-10,21H,2-8,11-20H2,1H3,(H,24,25)", "smiles": "CCCCCCCCC=CCCCCCCCC(=O)OCC1COP(=O)(O)C1" }, { "compound_id": 2137925, "pref_name": "N,N-DIETHYL-2-[[5-[(Z)-(5-FLUORO-2-OXO-INDOLIN-3-YLIDENE)METHYL]-2,4-DIMETHYL-1H-PYRROLE-3-CARBONYL]AMINO]ETHANAMINE OXIDE", "inchikey": "DNCVCKYIYMUMFC-ATVHPVEESA-N", "inchi": "InChI=1S/C22H27FN4O3/c1-5-27(30,6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-", "smiles": "CC[N+]([O-])(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\\C(=O)Nc3ccc(F)cc32)c1C" }, { "compound_id": 2318635, "pref_name": "PEFLOXACIN", "inchikey": "FHFYDNQZQSQIAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24)", "smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21" }, { "compound_id": 2126269, "pref_name": "CITICOLINE", "inchikey": "RZZPDXZPRHQOCG-OJAKKHQRSA-O", "inchi": "InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p+1/t9-,11-,12-,13-/m1/s1", "smiles": "C[N+](C)(C)CCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O" }, { "compound_id": 2320047, "pref_name": "METHYLDOPA (RACEMIC)", "inchikey": "CJCSPKMFHVPWAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)", "smiles": "CC(N)(Cc1ccc(O)c(O)c1)C(=O)O" }, { "compound_id": 2126016, "pref_name": "BMS-184476", "inchikey": "UBJAHGAUPNGZFF-XOVTVWCYSA-N", "inchi": "InChI=1S/C49H55NO14S/c1-27-33(62-45(57)38(53)37(30-17-11-8-12-18-30)50-43(55)31-19-13-9-14-20-31)24-49(58)42(63-44(56)32-21-15-10-16-22-32)40-47(6,41(54)39(61-28(2)51)36(27)46(49,4)5)34(60-26-65-7)23-35-48(40,25-59-35)64-29(3)52/h8-22,33-35,37-40,42,53,58H,23-26H2,1-7H3,(H,50,55)/t33-,34-,35+,37-,38+,39+,40-,42-,47+,48-,49+/m0/s1", "smiles": "CSCO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]12C)C3(C)C" }, { "compound_id": 2124711, "pref_name": "MUPIROCIN CALCIUM", "inchikey": "HAXVBVDETFUQGV-LNQHITRNSA-L", "inchi": "InChI=1S/2C26H44O9.Ca/c2*1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27;/h2*13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29);/q;;+2/p-2/b2*16-13+;/t2*17-,18-,19-,20-,21-,24+,25-,26-;/m00./s1", "smiles": "C/C(=C\\C(=O)OCCCCCCCCC(=O)[O-])C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O.C/C(=C\\C(=O)OCCCCCCCCC(=O)[O-])C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O.[Ca+2]" }, { "compound_id": 2322391, "pref_name": "FLUBROBENGUANE", "inchikey": "ZYULQCDNUYJBRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15BrFN3O/c12-9-6-8(7-16-11(14)15)2-3-10(9)17-5-1-4-13/h2-3,6H,1,4-5,7H2,(H4,14,15,16)", "smiles": "N=C(N)NCc1ccc(OCCCF)c(Br)c1" }, { "compound_id": 2137732, "pref_name": "BMPN-BENZOIC ACID GLUCURONIDE CONJUGATE", "inchikey": "SENNRTZYHFPXIH-JKPQCYAASA-N", "inchi": "InChI=1S/C21H24N2O8/c1-20(2,8-22)11-5-10(6-12(7-11)21(3,4)9-23)18(29)31-19-15(26)13(24)14(25)16(30-19)17(27)28/h5-7,13-16,19,24-26H,1-4H3,(H,27,28)/t13-,14-,15+,16-,19?/m0/s1", "smiles": "CC(C)(C#N)c1cc(C(=O)OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(C(C)(C)C#N)c1" }, { "compound_id": 2318667, "pref_name": "BETAMETHASONE ACETATE", "inchikey": "AKUJBENLRBOFTD-QZIXMDIESA-N", "inchi": "InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1", "smiles": "CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C" }, { "compound_id": 2320088, "pref_name": "MK-0249", "inchikey": "DDDZBLNULGDPGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24F3N3O2/c1-16-27-20-7-4-6-19(23(24,25)26)21(20)22(30)29(16)17-8-10-18(11-9-17)31-15-5-14-28-12-2-3-13-28/h4,6-11H,2-3,5,12-15H2,1H3", "smiles": "Cc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1" }, { "compound_id": 2321269, "pref_name": "ADP-597", "inchikey": "WPDCHTSXOPUOII-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H29N5O6S/c1-13(2)31-21(27)26-10-8-15(9-11-26)32-20-18(30-4)19(22-12-23-20)25-16-6-7-17(24-14(16)3)33(5,28)29/h6-7,12-13,15H,8-11H2,1-5H3,(H,22,23,25)", "smiles": "COc1c(Nc2ccc(S(C)(=O)=O)nc2C)ncnc1OC1CCN(C(=O)OC(C)C)CC1" }, { "compound_id": 2126129, "pref_name": "CANTHARIDIN", "inchikey": "DHZBEENLJMYSHQ-XCVPVQRUSA-N", "inchi": "InChI=1S/C10H12O4/c1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3/t5-,6+,9+,10-", "smiles": "C[C@]12C(=O)OC(=O)[C@@]1(C)[C@@H]1CC[C@H]2O1" }, { "compound_id": 2324008, "pref_name": "MIRICORILANT", "inchikey": "GVVUZBSCYAVFTI-IYARVYRRSA-N", "inchi": "InChI=1S/C24H23F3N2O2/c25-24(26,27)19-8-4-5-15(13-19)14-20-21(28-23(31)29-22(20)30)18-11-9-17(10-12-18)16-6-2-1-3-7-16/h1-8,13,17-18H,9-12,14H2,(H2,28,29,30,31)/t17-,18-", "smiles": "O=c1[nH]c(=O)c(Cc2cccc(C(F)(F)F)c2)c([C@H]2CC[C@H](c3ccccc3)CC2)[nH]1" }, { "compound_id": 2127086, "pref_name": "JNJ-41443532", "inchikey": "CFKBNYUHQSQBSX-CYWCHRQTSA-N", "inchi": "InChI=1S/C22H25F3N4O3S/c23-22(24,25)15-3-1-2-14(8-15)20(31)27-10-19(30)28-16-11-29(12-16)17-4-6-21(32,7-5-17)18-9-26-13-33-18/h1-3,8-9,13,16-17,32H,4-7,10-12H2,(H,27,31)(H,28,30)/t17-,21-", "smiles": "O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@](O)(c3cncs3)CC2)C1" }, { "compound_id": 2137893, "pref_name": "VIII", "inchikey": "BMMQQKJCVORDCC-XKJYKICNSA-N", "inchi": "InChI=1S/C23H32O5S/c1-21-8-4-15(24)12-14(21)13-18(29(3,26)27)20-16(21)5-9-22(2)17(20)6-10-23(22)11-7-19(25)28-23/h12,16-18,20H,4-11,13H2,1-3H3/t16-,17-,18?,20+,21-,22-,23+/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](C(S(C)(=O)=O)CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21CCC(=O)O1" }, { "compound_id": 2321639, "pref_name": "LEVAMLODIPINE MALATE", "inchikey": "ICLGPDCMPQYWIA-OSRSGTIQSA-N", "inchi": "InChI=1S/C20H25ClN2O5.C4H6O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21;5-2(4(8)9)1-3(6)7/h5-8,17,23H,4,9-11,22H2,1-3H3;2,5H,1H2,(H,6,7)(H,8,9)/t17-;2-/m00/s1", "smiles": "CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl.O=C(O)C[C@H](O)C(=O)O" }, { "compound_id": 2126888, "pref_name": "GS-9901", "inchikey": "XDSXYMOZKDUASY-INIZCTEOSA-N", "inchi": "InChI=1S/C22H17ClFN9O/c23-13-5-6-14(24)17-15(13)21(34)33(11-2-1-7-28-9-11)20(30-17)16(10-3-4-10)29-19-12(8-25)18(26)31-22(27)32-19/h1-2,5-7,9-10,16H,3-4H2,(H5,26,27,29,31,32)/t16-/m0/s1", "smiles": "N#Cc1c(N)nc(N)nc1N[C@H](c1nc2c(F)ccc(Cl)c2c(=O)n1-c1cccnc1)C1CC1" }, { "compound_id": 2125159, "pref_name": "RILUZOLE", "inchikey": "FTALBRSUTCGOEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)", "smiles": "Nc1nc2ccc(OC(F)(F)F)cc2s1" }, { "compound_id": 2125205, "pref_name": "SARECYCLINE HYDROCHLORIDE", "inchikey": "APPRLAGZQKOUFL-FIPJBXKNSA-N", "inchi": "InChI=1S/C24H29N3O8.ClH/c1-26(2)18-13-8-11-7-12-10(9-27(3)35-4)5-6-14(28)16(12)19(29)15(11)21(31)24(13,34)22(32)17(20(18)30)23(25)33;/h5-6,11,13,18,28,30-31,34H,7-9H2,1-4H3,(H2,25,33);1H/t11-,13-,18-,24-;/m0./s1", "smiles": "CON(C)Cc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O.Cl" }, { "compound_id": 2137709, "pref_name": "5-HYDROXYMETHYLCIMETIDINE", "inchikey": "JSTWNRREBFKXNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N6OS/c1-12-10(14-6-11)13-2-3-18-5-9-8(4-17)15-7-16-9/h7,17H,2-5H2,1H3,(H,15,16)(H2,12,13,14)", "smiles": "CN/C(=N\\CCSCc1nc[nH]c1CO)NC#N" }, { "compound_id": 2122949, "pref_name": "AMIKACIN SULFATE", "inchikey": "HIBICIOPDUTNRR-XTHCGPPUSA-N", "inchi": "InChI=1S/C22H43N5O13.H2O4S/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21;1-5(2,3)4/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36);(H2,1,2,3,4)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+;/m0./s1", "smiles": "NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O.O=S(=O)(O)O" }, { "compound_id": 2320796, "pref_name": "R-343", "inchikey": "ILIHENOWEIBEQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17F3N6O4.C11H8O3/c1-25-17(31)10-33-13-4-2-3-11(7-13)28-20-26-9-14(22)18(30-20)27-12-5-6-16-15(8-12)29-19(32)21(23,24)34-16;12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h2-9H,10H2,1H3,(H,25,31)(H,29,32)(H2,26,27,28,30);1-6,12H,(H,13,14)", "smiles": "CNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)C(F)(F)O4)n2)c1.O=C(O)c1ccc2ccccc2c1O" }, { "compound_id": 2321181, "pref_name": "AZD-7687", "inchikey": "YXFNPRHZMOGREC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25N3O3/c1-12-19(24-20(21(22)27)13(2)23-12)17-9-7-16(8-10-17)15-5-3-14(4-6-15)11-18(25)26/h7-10,14-15H,3-6,11H2,1-2H3,(H2,22,27)(H,25,26)", "smiles": "Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O" }, { "compound_id": 2131756, "pref_name": "SODIUM CITRATE", "inchikey": "HRXKRNGNAMMEHJ-UHFFFAOYSA-K", "inchi": "InChI=1S/C6H8O7.3Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;3*+1/p-3", "smiles": "O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]" }, { "compound_id": 2127347, "pref_name": "METHYLERGONOVINE", "inchikey": "UNBRKDKAWYKMIV-QWQRMKEZSA-N", "inchi": "InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m1/s1", "smiles": "CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1" }, { "compound_id": 2127099, "pref_name": "KETOROLAC", "inchikey": "OZWKMVRBQXNZKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)", "smiles": "O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O" }, { "compound_id": 2322033, "pref_name": "DIETHANOLAMINE", "inchikey": "ZBCBWPMODOFKDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2", "smiles": "OCCNCCO" }, { "compound_id": 2320777, "pref_name": "OZANIMOD HYDROCHLORIDE", "inchikey": "HAOOCAKHSFYDBU-BDQAORGHSA-N", "inchi": "InChI=1S/C23H24N4O3.ClH/c1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28;/h3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3;1H/t20-;/m0./s1", "smiles": "CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)no2)cc1C#N.Cl" }, { "compound_id": 2324056, "pref_name": "GSK-232802", "inchikey": "KNQLNDPHLXIOCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28O3/c1-23(2)13-19(14-24(3,4)15-23)21(17-9-11-20(25)12-10-17)16-5-7-18(8-6-16)22(26)27/h5-12,25H,13-15H2,1-4H3,(H,26,27)", "smiles": "CC1(C)CC(=C(c2ccc(O)cc2)c2ccc(C(=O)O)cc2)CC(C)(C)C1" }, { "compound_id": 2122832, "pref_name": "ACALABRUTINIB", "inchikey": "WDENQIQQYWYTPO-IBGZPJMESA-N", "inchi": "InChI=1S/C26H23N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)/t19-/m0/s1", "smiles": "CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12" }, { "compound_id": 2138304, "pref_name": "2-PIPERAZINYL METABOLITE", "inchikey": "APKHJGDGWQDBGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19N5O2/c1-20-11-7-9-10(8-12(11)21-2)17-14(18-13(9)15)19-5-3-16-4-6-19/h7-8,16H,3-6H2,1-2H3,(H2,15,17,18)", "smiles": "COc1cc2nc(N3CCNCC3)nc(N)c2cc1OC" }, { "compound_id": 2126806, "pref_name": "GALETERONE", "inchikey": "PAFKTGFSEFKSQG-PAASFTFBSA-N", "inchi": "InChI=1S/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3/t18-,19-,20-,21-,25-,26-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC=C2n1cnc2ccccc21" }, { "compound_id": 2125954, "pref_name": "BENZTROPINE", "inchikey": "GIJXKZJWITVLHI-PMOLBWCYSA-N", "inchi": "InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20+", "smiles": "CN1[C@H]2CC[C@@H]1C[C@H](OC(c1ccccc1)c1ccccc1)C2" }, { "compound_id": 2324089, "pref_name": "RALMITARONT", "inchikey": "XHHXGKRFUPEPFM-OAHLLOKOSA-N", "inchi": "InChI=1S/C17H22N4O2/c1-3-14-11(2)16(21-20-14)17(22)19-13-6-4-12(5-7-13)15-10-18-8-9-23-15/h4-7,15,18H,3,8-10H2,1-2H3,(H,19,22)(H,20,21)/t15-/m1/s1", "smiles": "CCc1[nH]nc(C(=O)Nc2ccc([C@H]3CNCCO3)cc2)c1C" }, { "compound_id": 2320434, "pref_name": "ISOLEUCINE", "inchikey": "AGPKZVBTJJNPAG-WHFBIAKZSA-N", "inchi": "InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1", "smiles": "CC[C@H](C)[C@H](N)C(=O)O" }, { "compound_id": 2324249, "pref_name": "TARENFLURBIL", "inchikey": "SYTBZMRGLBWNTM-SNVBAGLBSA-N", "inchi": "InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m1/s1", "smiles": "C[C@@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1" }, { "compound_id": 2323685, "pref_name": "SIVELESTAT SODIUM", "inchikey": "PLHREJBSQUSUCW-UHFFFAOYSA-M", "inchi": "InChI=1S/C20H22N2O7S.Na.4H2O/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24;;;;;/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24);;4*1H2/q;+1;;;;/p-1", "smiles": "CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)[O-])cc1.O.O.O.O.[Na+]" }, { "compound_id": 2318965, "pref_name": "CHLORAMPHENICOL SUCCINIC ACID", "inchikey": "LIRCDOVJWUGTMW-ZWNOBZJWSA-N", "inchi": "InChI=1S/C15H16Cl2N2O8/c16-14(17)15(24)18-10(7-27-12(22)6-5-11(20)21)13(23)8-1-3-9(4-2-8)19(25)26/h1-4,10,13-14,23H,5-7H2,(H,18,24)(H,20,21)/t10-,13-/m1/s1", "smiles": "O=C(O)CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1" }, { "compound_id": 2126011, "pref_name": "BLI-489", "inchikey": "RFSWVJXWZXQOSW-ZDFSRXSCSA-M", "inchi": "InChI=1S/C13H11N3O4S.Na/c17-11-8(12-16(11)9(6-21-12)13(18)19)3-7-4-15-1-2-20-5-10(15)14-7;/h3-4,6,12H,1-2,5H2,(H,18,19);/q;+1/p-1/b8-3-;/t12-;/m1./s1", "smiles": "O=C([O-])C1=CS[C@@H]2/C(=C\\c3cn4c(n3)COCC4)C(=O)N12.[Na+]" }, { "compound_id": 2138066, "pref_name": "3-KETO-4'-EN VALPROIC ACID", "inchikey": "YLMYKHAEFZCRCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O3/c1-3-5-6(8(10)11)7(9)4-2/h3,6H,1,4-5H2,2H3,(H,10,11)", "smiles": "C=CCC(C(=O)O)C(=O)CC" }, { "compound_id": 2320229, "pref_name": "DIHYDROCODEINE BITARTRATE", "inchikey": "ZGSZBVAEVPSPFM-FFHNEAJVSA-N", "inchi": "InChI=1S/C18H23NO3.C4H6O6/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;5-1(3(7)8)2(6)4(9)10/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t11-,12+,13-,17-,18-;/m0./s1", "smiles": "COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314.O=C(O)C(O)C(O)C(=O)O" }, { "compound_id": 2126116, "pref_name": "CALCIUM DOBESILATE", "inchikey": "QGNBTYAQAPLTMX-UHFFFAOYSA-L", "inchi": "InChI=1S/2C6H6O5S.Ca/c2*7-4-1-2-5(8)6(3-4)12(9,10)11;/h2*1-3,7-8H,(H,9,10,11);/q;;+2/p-2", "smiles": "O=S(=O)([O-])c1cc(O)ccc1O.O=S(=O)([O-])c1cc(O)ccc1O.[Ca+2]" }, { "compound_id": 2321902, "pref_name": "PIRETANIDE", "inchikey": "UJEWTUDSLQGTOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2O5S/c18-25(22,23)15-11-12(17(20)21)10-14(19-8-4-5-9-19)16(15)24-13-6-2-1-3-7-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,20,21)(H2,18,22,23)", "smiles": "NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1" }, { "compound_id": 2123583, "pref_name": "DANAZOL", "inchikey": "POZRVZJJTULAOH-LHZXLZLDSA-N", "inchi": "InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C" }, { "compound_id": 2138319, "pref_name": "5-FLUORODEOXYURIDINE MONOPHOSPHATE", "inchikey": "HFEKDTCAMMOLQP-RRKCRQDMSA-N", "inchi": "InChI=1S/C9H12FN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1", "smiles": "O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1F" }, { "compound_id": 2124392, "pref_name": "IVABRADINE", "inchikey": "ACRHBAYQBXXRTO-OAQYLSRUSA-N", "inchi": "InChI=1S/C27H36N2O5/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30/h12-14,16,21H,6-11,15,17H2,1-5H3/t21-/m1/s1", "smiles": "COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2" }, { "compound_id": 2324814, "pref_name": "STG-001", "inchikey": "WSFKMLQSYRCAQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10F6N2O2/c15-13(16,17)9-5-8(6-10(7-9)14(18,19)20)11-1-3-22(21-11)4-2-12(23)24/h1,3,5-7H,2,4H2,(H,23,24)", "smiles": "O=C(O)CCn1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1" }, { "compound_id": 2321859, "pref_name": "MELEVODOPA", "inchikey": "XBBDACCLCFWBSI-ZETCQYMHSA-N", "inchi": "InChI=1S/C10H13NO4/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,12-13H,4,11H2,1H3/t7-/m0/s1", "smiles": "COC(=O)[C@@H](N)Cc1ccc(O)c(O)c1" }, { "compound_id": 2323827, "pref_name": "NAFAMOSTAT MESYLATE", "inchikey": "SRXKIZXIRHMPFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17N5O2.2CH4O3S/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23;2*1-5(2,3)4/h1-10H,(H3,20,21)(H4,22,23,24);2*1H3,(H,2,3,4)", "smiles": "CS(=O)(=O)O.CS(=O)(=O)O.N=C(N)Nc1ccc(C(=O)Oc2ccc3cc(C(=N)N)ccc3c2)cc1" }, { "compound_id": 2126006, "pref_name": "BIZELESIN", "inchikey": "FONKWHRXTPJODV-DNQXCXABSA-N", "inchi": "InChI=1S/C43H36Cl2N8O5/c1-19-15-46-39-33(54)11-31-37(35(19)39)23(13-44)17-52(31)41(56)29-9-21-7-25(3-5-27(21)50-29)48-43(58)49-26-4-6-28-22(8-26)10-30(51-28)42(57)53-18-24(14-45)38-32(53)12-34(55)40-36(38)20(2)16-47-40/h3-12,15-16,23-24,46-47,50-51,54-55H,13-14,17-18H2,1-2H3,(H2,48,49,58)/t23-,24-/m1/s1", "smiles": "Cc1c[nH]c2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(NC(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(O)c5[nH]cc(C)c65)cc4c3)ccc2[nH]1" }, { "compound_id": 2127843, "pref_name": "PIPAMPERONE", "inchikey": "AXKPFOAXAHJUAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27)", "smiles": "NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1" }, { "compound_id": 2137772, "pref_name": "N-ACETYL-P-BENZOQUINONEIMINE", "inchikey": "URNSECGXFRDEDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5H,1H3", "smiles": "CC(=O)N=C1C=CC(=O)C=C1" }, { "compound_id": 2138200, "pref_name": "6'-HYDROXYMETHYL SIMVASTATIN", "inchikey": "ATPFRGQBOVFFQM-HGQWONQESA-N", "inchi": "InChI=1S/C25H38O6/c1-5-25(3,4)24(29)31-21-11-16(14-26)10-17-7-6-15(2)20(23(17)21)9-8-19-12-18(27)13-22(28)30-19/h6-7,10,15-16,18-21,23,26-27H,5,8-9,11-14H2,1-4H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1", "smiles": "CCC(C)(C)C(=O)O[C@H]1C[C@@H](CO)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21" }, { "compound_id": 2324195, "pref_name": "TIPIRACIL HYDROCHLORIDE", "inchikey": "KGHYQYACJRXCAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11ClN4O2.ClH/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11;/h11H,1-4H2,(H2,12,13,15,16);1H", "smiles": "Cl.N=C1CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl" }, { "compound_id": 2320283, "pref_name": "TRICETAMIDE", "inchikey": "NLRFFZRHTICQBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N2O5/c1-6-18(7-2)14(19)10-17-16(20)11-8-12(21-3)15(23-5)13(9-11)22-4/h8-9H,6-7,10H2,1-5H3,(H,17,20)", "smiles": "CCN(CC)C(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1" }, { "compound_id": 2123259, "pref_name": "BUSULFAN", "inchikey": "COVZYZSDYWQREU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3", "smiles": "CS(=O)(=O)OCCCCOS(C)(=O)=O" }, { "compound_id": 2321272, "pref_name": "METHIXENE", "inchikey": "MJFJKKXQDNNUJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23NS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20/h2-5,8-11,15,18H,6-7,12-14H2,1H3", "smiles": "CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1" }, { "compound_id": 2127401, "pref_name": "MK-2206", "inchikey": "ULDXWLCXEDXJGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21N5O/c26-25(12-4-13-25)18-9-7-17(8-10-18)22-19(16-5-2-1-3-6-16)15-20-21(27-22)11-14-30-23(20)28-29-24(30)31/h1-3,5-11,14-15H,4,12-13,26H2,(H,29,31)", "smiles": "NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1" }, { "compound_id": 2126205, "pref_name": "CENICRIVIROC", "inchikey": "PNDKCRDVVKJPKG-WHERJAGFSA-N", "inchi": "InChI=1S/C41H52N4O4S/c1-5-7-22-48-23-24-49-38-15-10-32(11-16-38)33-12-19-40-35(25-33)26-34(9-8-21-44(40)28-31(3)4)41(46)43-36-13-17-39(18-14-36)50(47)29-37-27-42-30-45(37)20-6-2/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46)/b34-26+/t50-/m0/s1", "smiles": "CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@+]([O-])Cc4cncn4CCC)cc2)CCCN3CC(C)C)cc1" }, { "compound_id": 2127794, "pref_name": "PF-06459988", "inchikey": "ODMXWZROLKITMS-RISCZKNCSA-N", "inchi": "InChI=1S/C19H22ClN7O3/c1-4-15(28)27-7-11(14(9-27)29-3)10-30-18-16-13(20)6-21-17(16)24-19(25-18)23-12-5-22-26(2)8-12/h4-6,8,11,14H,1,7,9-10H2,2-3H3,(H2,21,23,24,25)/t11-,14+/m1/s1", "smiles": "C=CC(=O)N1C[C@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)[C@@H](OC)C1" }, { "compound_id": 2322074, "pref_name": "IPTACOPAN", "inchikey": "RENRQMCACQEWFC-UGKGYDQZSA-N", "inchi": "InChI=1S/C25H30N2O4/c1-4-31-19-10-12-27(22(14-19)17-5-7-18(8-6-17)25(28)29)15-21-20-9-11-26-24(20)16(2)13-23(21)30-3/h5-9,11,13,19,22,26H,4,10,12,14-15H2,1-3H3,(H,28,29)/t19-,22-/m0/s1", "smiles": "CCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1" }, { "compound_id": 2321305, "pref_name": "DEHYDROCHOLIC ACID", "inchikey": "OHXPGWPVLFPUSM-KLRNGDHRSA-N", "inchi": "InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1", "smiles": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C" }, { "compound_id": 2324145, "pref_name": "FIMASARTAN POTASSIUM TRIHYDRATE", "inchikey": "IJEKJHQBGZFMMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H30N7OS.K.3H2O/c1-5-6-11-24-28-18(2)23(16-25(36)33(3)4)27(35)34(24)17-19-12-14-20(15-13-19)21-9-7-8-10-22(21)26-29-31-32-30-26;;;;/h7-10,12-15H,5-6,11,16-17H2,1-4H3;;3*1H2/q-1;+1;;;", "smiles": "CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1.O.O.O.[K+]" }, { "compound_id": 2126260, "pref_name": "CINNARIZINE", "inchikey": "DERZBLKQOCDDDZ-JLHYYAGUSA-N", "inchi": "InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2/b13-10+", "smiles": "C(=C/c1ccccc1)\\CN1CCN(C(c2ccccc2)c2ccccc2)CC1" }, { "compound_id": 2322244, "pref_name": "FLUTEMETAMOL F 18", "inchikey": "VVECGOCJFKTUAX-HUYCHCPVSA-N", "inchi": "InChI=1S/C14H11FN2OS/c1-16-11-4-2-8(6-10(11)15)14-17-12-5-3-9(18)7-13(12)19-14/h2-7,16,18H,1H3/i15-1", "smiles": "CNc1ccc(-c2nc3ccc(O)cc3s2)cc1[18F]" }, { "compound_id": 2324760, "pref_name": "TIGULIXOSTAT", "inchikey": "JLQQRYOWGCIMMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N4O2/c1-10(2)19-8-11(6-17)14-5-13(3-4-15(14)19)20-9-12(7-18-20)16(21)22/h3-5,7-10H,1-2H3,(H,21,22)", "smiles": "CC(C)n1cc(C#N)c2cc(-n3cc(C(=O)O)cn3)ccc21" }, { "compound_id": 2128112, "pref_name": "SAFINAMIDE", "inchikey": "NEMGRZFTLSKBAP-LBPRGKRZSA-N", "inchi": "InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1", "smiles": "C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O" }, { "compound_id": 2124153, "pref_name": "HALOPROGIN", "inchikey": "CTETYYAZBPJBHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H4Cl3IO/c10-6-4-8(12)9(5-7(6)11)14-3-1-2-13/h4-5H,3H2", "smiles": "Clc1cc(Cl)c(OCC#CI)cc1Cl" }, { "compound_id": 2124166, "pref_name": "HISTRELIN ACETATE", "inchikey": "OWAUGAMNPZHEOJ-YKZVIGSYSA-N", "inchi": "InChI=1S/C66H86N18O12.C2H4O2/c1-4-70-64(95)55-17-11-25-84(55)65(96)48(16-10-24-71-66(67)68)76-58(89)49(26-38(2)3)77-62(93)53(30-43-34-83(37-74-43)33-40-12-6-5-7-13-40)81-59(90)50(27-39-18-20-44(86)21-19-39)78-63(94)54(35-85)82-60(91)51(28-41-31-72-46-15-9-8-14-45(41)46)79-61(92)52(29-42-32-69-36-73-42)80-57(88)47-22-23-56(87)75-47;1-2(3)4/h5-9,12-15,18-21,31-32,34,36-38,47-55,72,85-86H,4,10-11,16-17,22-30,33,35H2,1-3H3,(H,69,73)(H,70,95)(H,75,87)(H,76,89)(H,77,93)(H,78,94)(H,79,92)(H,80,88)(H,81,90)(H,82,91)(H4,67,68,71);1H3,(H,3,4)/t47-,48-,49-,50-,51-,52-,53+,54-,55-;/m0./s1", "smiles": "CC(=O)O.CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1cn(Cc2ccccc2)cn1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1" }, { "compound_id": 2123271, "pref_name": "CALCIFEDIOL", "inchikey": "WRLFSJXJGJBFJQ-WPUCQFJDSA-N", "inchi": "InChI=1S/C27H44O2.H2O/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29;/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3;1H2/b21-11+,22-12-;/t20-,23+,24-,25+,27-;/m1./s1", "smiles": "C=C1CC[C@H](O)C/C1=C/C=C1\\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O.O" }, { "compound_id": 2138029, "pref_name": "7-HYDROXYPROCHLORPERAZINE", "inchikey": "BRUHMTGXYBUCRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24ClN3OS/c1-22-9-11-23(12-10-22)7-2-8-24-17-5-4-16(25)14-20(17)26-19-6-3-15(21)13-18(19)24/h3-6,13-14,25H,2,7-12H2,1H3", "smiles": "CN1CCN(CCCN2c3ccc(O)cc3Sc3ccc(Cl)cc32)CC1" }, { "compound_id": 2122862, "pref_name": "ACETOHYDROXAMIC ACID", "inchikey": "BJPJMTMWIVUMAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7NO2/c1-3(5)4(2)6/h6H,1-2H3", "smiles": "CC(=O)N(C)O" }, { "compound_id": 2319446, "pref_name": "LOMEFLOXACIN", "inchikey": "ZEKZLJVOYLTDKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25)", "smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21" }, { "compound_id": 2322172, "pref_name": "THENALIDINE", "inchikey": "KLOHYVOVXOUKQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N2S/c1-18-11-9-16(10-12-18)19(14-17-8-5-13-20-17)15-6-3-2-4-7-15/h2-8,13,16H,9-12,14H2,1H3", "smiles": "CN1CCC(N(Cc2cccs2)c2ccccc2)CC1" }, { "compound_id": 2125747, "pref_name": "ALOSETRON", "inchikey": "JSWZEAMFRNKZNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19)", "smiles": "Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O" }, { "compound_id": 2324922, "pref_name": "FF-10101", "inchikey": "HJFSVYUFOXAVAA-YUAYGMJFSA-N", "inchi": "InChI=1S/C29H38N8O2/c1-6-17-31-27-24(21-33-29(35-27)34-25-15-13-23(20-30)14-16-25)11-8-7-9-18-32-28(39)22(2)37(5)26(38)12-10-19-36(3)4/h10,12-16,21-22H,6-7,9,17-19H2,1-5H3,(H,32,39)(H2,31,33,34,35)/b12-10+/t22-/m0/s1", "smiles": "CCCNc1nc(Nc2ccc(C#N)cc2)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C" }, { "compound_id": 2123363, "pref_name": "CEFPROZIL", "inchikey": "WDLWHQDACQUCJR-ZAMMOSSLSA-N", "inchi": "InChI=1S/C18H19N3O5S/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26)/b3-2+/t12-,13-,17-/m1/s1", "smiles": "C/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1" }, { "compound_id": 2132164, "pref_name": "CITRIC ACID", "inchikey": "KRKNYBCHXYNGOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)", "smiles": "O=C(O)CC(O)(CC(=O)O)C(=O)O" }, { "compound_id": 2138199, "pref_name": "(R)-1-(4-(4-FLUORO-2-(HYDROXYMETHYL)-1H-INDOL-5-YLOXY)-5-METHYLPYRROLO[1,2-F][1,2,4]TRIAZIN-6-YLOXY)PROPAN-2-YL HYDROGEN SULFATE", "inchikey": "HOCRUTQKBXNDDN-SNVBAGLBSA-N", "inchi": "InChI=1S/C19H19FN4O7S/c1-10(31-32(26,27)28)8-29-16-6-24-18(11(16)2)19(21-9-22-24)30-15-4-3-14-13(17(15)20)5-12(7-25)23-14/h3-6,9-10,23,25H,7-8H2,1-2H3,(H,26,27,28)/t10-/m1/s1", "smiles": "Cc1c(OC[C@@H](C)OS(=O)(=O)O)cn2ncnc(Oc3ccc4[nH]c(CO)cc4c3F)c12" }, { "compound_id": 2125624, "pref_name": "ZINC ACETATE", "inchikey": "BEAZKUGSCHFXIQ-UHFFFAOYSA-L", "inchi": "InChI=1S/2C2H4O2.2H2O.Zn/c2*1-2(3)4;;;/h2*1H3,(H,3,4);2*1H2;/q;;;;+2/p-2", "smiles": "CC(=O)[O-].CC(=O)[O-].O.O.[Zn+2]" }, { "compound_id": 2318690, "pref_name": "CEFTAROLINE FOSAMIL ACETATE", "inchikey": "KRWPPVCZNGQQHZ-IINIBMQSSA-N", "inchi": "InChI=1S/C22H21N8O8PS4.C2H4O2.H2O/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10;1-2(3)4;/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37);1H3,(H,3,4);1H2/b26-13-;;/t14-,19-;;/m1../s1", "smiles": "CC(=O)O.CCO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(NP(=O)(O)O)n1.O" }, { "compound_id": 2127653, "pref_name": "OTAMIXABAN", "inchikey": "PFGVNLZDWRZPJW-OPAMFIHVSA-N", "inchi": "InChI=1S/C25H26N4O4/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,28,30)/t16-,22-/m1/s1", "smiles": "COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1" }, { "compound_id": 2319028, "pref_name": "RADIUM DICHLORIDE", "inchikey": "RWRDJVNMSZYMDV-UHFFFAOYSA-L", "inchi": "InChI=1S/2ClH.Ra/h2*1H;/q;;+2/p-2", "smiles": "[Cl-].[Cl-].[Ra+2]" }, { "compound_id": 2123416, "pref_name": "CHLOROQUINE PHOSPHATE", "inchikey": "AEUAEICGCMSYCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26ClN3.H3O4P/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;1-5(2,3)4/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);(H3,1,2,3,4)", "smiles": "CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=P(O)(O)O" }, { "compound_id": 2324272, "pref_name": "ESTETROL", "inchikey": "AJIPIJNNOJSSQC-NYLIRDPKSA-N", "inchi": "InChI=1S/C18H24O4/c1-18-7-6-12-11-5-3-10(19)8-9(11)2-4-13(12)14(18)15(20)16(21)17(18)22/h3,5,8,12-17,19-22H,2,4,6-7H2,1H3/t12-,13-,14-,15-,16-,17+,18+/m1/s1", "smiles": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1[C@@H](O)[C@@H](O)[C@@H]2O" }, { "compound_id": 2126530, "pref_name": "EBSELEN", "inchikey": "DYEFUKCXAQOFHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H", "smiles": "O=c1c2ccccc2[se]n1-c1ccccc1" }, { "compound_id": 2324865, "pref_name": "BERSACAPAVIR", "inchikey": "SBVBIDUKSBJYEF-VIFPVBQESA-N", "inchi": "InChI=1S/C16H14F4N4O3S/c1-9(16(18,19)20)23-28(26,27)12-6-14(24(2)8-12)15(25)22-11-3-4-13(17)10(5-11)7-21/h3-6,8-9,23H,1-2H3,(H,22,25)/t9-/m0/s1", "smiles": "C[C@H](NS(=O)(=O)c1cc(C(=O)Nc2ccc(F)c(C#N)c2)n(C)c1)C(F)(F)F" }, { "compound_id": 2319763, "pref_name": "SIVIFENE", "inchikey": "YOQPCWIXYUNEET-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14N4O6/c24-15-6-1-12(2-7-15)19(13-3-8-16(25)9-4-13)21-20-17-10-5-14(22(26)27)11-18(17)23(28)29/h1-11,20,24-25H", "smiles": "O=[N+]([O-])c1ccc(NN=C(c2ccc(O)cc2)c2ccc(O)cc2)c([N+](=O)[O-])c1" }, { "compound_id": 2324165, "pref_name": "ETHYL CHLORIDE", "inchikey": "HRYZWHHZPQKTII-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3", "smiles": "CCCl" }, { "compound_id": 2319106, "pref_name": "TICARCILLIN", "inchikey": "OHKOGUYZJXTSFX-KZFFXBSXSA-N", "inchi": "InChI=1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t7-,8-,9+,12-/m1/s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O" }, { "compound_id": 2318617, "pref_name": "CEFAMANDOLE", "inchikey": "OLVCFLKTBJRLHI-AXAPSJFSSA-N", "inchi": "InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/t11-,13-,16-/m1/s1", "smiles": "Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1" }, { "compound_id": 2126196, "pref_name": "CELIPROLOL", "inchikey": "JOATXPAWOHTVSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26)", "smiles": "CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1" }, { "compound_id": 2125552, "pref_name": "TROVAFLOXACIN MESYLATE", "inchikey": "DYNZICQDCVYXFW-AHZSKCOESA-N", "inchi": "InChI=1S/C20H15F3N4O3.CH4O3S/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24;1-5(2,3)4/h1-4,7,10-11,16H,5-6,24H2,(H,29,30);1H3,(H,2,3,4)/t10-,11+,16+;", "smiles": "CS(=O)(=O)O.N[C@H]1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@H]12" }, { "compound_id": 2124939, "pref_name": "PENTOBARBITAL", "inchikey": "WEXRUCMBJFQVBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)", "smiles": "CCCC(C)C1(CC)C(=O)NC(=O)NC1=O" }, { "compound_id": 2131282, "pref_name": "EPROSARTAN", "inchikey": "OROAFUQRIXKEMV-LDADJPATSA-N", "inchi": "InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+", "smiles": "CCCCc1ncc(/C=C(\\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1" }, { "compound_id": 2133103, "pref_name": "FLORBETAPIR F 18", "inchikey": "YNDIAUKFXKEXSV-CRYLGTRXSA-N", "inchi": "InChI=1S/C20H25FN2O3/c1-22-19-7-4-17(5-8-19)2-3-18-6-9-20(23-16-18)26-15-14-25-13-12-24-11-10-21/h2-9,16,22H,10-15H2,1H3/b3-2+/i21-1", "smiles": "CNc1ccc(/C=C/c2ccc(OCCOCCOCC[18F])nc2)cc1" }, { "compound_id": 2324265, "pref_name": "FILOCICLOVIR", "inchikey": "KMUNHOKTIVSFRA-KXFIGUGUSA-N", "inchi": "InChI=1S/C11H13N5O3/c12-10-14-8-7(9(19)15-10)13-5-16(8)2-6-1-11(6,3-17)4-18/h2,5,17-18H,1,3-4H2,(H3,12,14,15,19)/b6-2-", "smiles": "Nc1nc2c(ncn2/C=C2/CC2(CO)CO)c(=O)[nH]1" }, { "compound_id": 2130313, "pref_name": "MK0686", "inchikey": "WZZIQHIQMWJNLU-LLVKDONJSA-N", "inchi": "InChI=1S/C22H19ClF4N2O4/c1-11(28-19(31)21(8-9-21)29-20(32)22(25,26)27)13-7-6-12(10-16(13)24)14-4-3-5-15(23)17(14)18(30)33-2/h3-7,10-11H,8-9H2,1-2H3,(H,28,31)(H,29,32)/t11-/m1/s1", "smiles": "COC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1" }, { "compound_id": 2124635, "pref_name": "METHYCLOTHIAZIDE", "inchikey": "CESYKOGBSMNBPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11Cl2N3O4S2/c1-14-9(4-10)13-6-2-5(11)7(19(12,15)16)3-8(6)20(14,17)18/h2-3,9,13H,4H2,1H3,(H2,12,15,16)", "smiles": "CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O" }, { "compound_id": 2124633, "pref_name": "METHSCOPOLAMINE BROMIDE", "inchikey": "CXYRUNPLKGGUJF-RAFJPFSSSA-M", "inchi": "InChI=1S/C18H24NO4.BrH/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11;/h3-7,12-17,20H,8-10H2,1-2H3;1H/q+1;/p-1/t12-,13-,14-,15+,16-,17+;/m1./s1", "smiles": "C[N+]1(C)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21.[Br-]" }, { "compound_id": 2128521, "pref_name": "TRANILAST", "inchikey": "NZHGWWWHIYHZNX-CSKARUKUSA-N", "inchi": "InChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)/b10-8+", "smiles": "COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC" }, { "compound_id": 2128460, "pref_name": "TIAPRIDE", "inchikey": "JTVPZMFULRWINT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18)", "smiles": "CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC" }, { "compound_id": 2319805, "pref_name": "[18F]D", "inchikey": "FLZZFWBNYJNHMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27FN4O2/c1-5-26(6-2)20(28)14-19-21(17-7-9-18(10-8-17)29-12-11-23)25-27-16(4)13-15(3)24-22(19)27/h7-10,13H,5-6,11-12,14H2,1-4H3", "smiles": "CCN(CC)C(=O)Cc1c(-c2ccc(OCCF)cc2)nn2c(C)cc(C)nc12" }, { "compound_id": 2318858, "pref_name": "ALOBRESIB", "inchikey": "CMSUJGUHYXQSOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H23N5O2/c1-15-23(16(2)33-31-15)18-13-19(24-20(14-18)29-25(30-24)17-9-10-17)26(32,21-7-3-5-11-27-21)22-8-4-6-12-28-22/h3-8,11-14,17,32H,9-10H2,1-2H3,(H,29,30)", "smiles": "Cc1noc(C)c1-c1cc(C(O)(c2ccccn2)c2ccccn2)c2nc(C3CC3)[nH]c2c1" }, { "compound_id": 2126326, "pref_name": "CORTICOSTERONE", "inchikey": "OMFXVFTZEKFJBZ-HJTSIMOOSA-N", "inchi": "InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1", "smiles": "C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO" }, { "compound_id": 2126461, "pref_name": "DIANICLINE", "inchikey": "SUPRUPHAEXPGPF-QWHCGFSZSA-N", "inchi": "InChI=1S/C13H16N2O/c1-2-11-10(14-5-1)8-13-4-7-15(9-13)6-3-12(13)16-11/h1-2,5,12H,3-4,6-9H2/t12-,13+/m0/s1", "smiles": "c1cnc2c(c1)O[C@H]1CCN3CC[C@@]1(C2)C3" }, { "compound_id": 2319756, "pref_name": "AROTINOLOL", "inchikey": "BHIAIPWSVYSKJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20)", "smiles": "CC(C)(C)NCC(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1" }, { "compound_id": 2123878, "pref_name": "ESOMEPRAZOLE MAGNESIUM", "inchikey": "KWORUUGOSLYAGD-YPPDDXJESA-N", "inchi": "InChI=1S/2C17H18N3O3S.Mg/c2*1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h2*5-8H,9H2,1-4H3;/q2*-1;+2/t2*24-;/m00./s1", "smiles": "COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.[Mg+2]" }, { "compound_id": 2126930, "pref_name": "HUPERZINE A", "inchikey": "ZRJBHWIHUMBLCN-HZRLMBICSA-N", "inchi": "InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15-/m0/s1", "smiles": "C/C=C1\\[C@H]2C=C(C)C[C@@]1(N)c1ccc(=O)[nH]c1C2" }, { "compound_id": 2319208, "pref_name": "CEFOPERAZONE", "inchikey": "GCFBRXLSHGKWDP-XCGNWRKASA-N", "inchi": "InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15-,16-,22-/m1/s1", "smiles": "CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O" }, { "compound_id": 2127482, "pref_name": "NAPABUCASIN", "inchikey": "DPHUWDIXHNQOSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8O4/c1-7(15)11-6-10-12(16)8-4-2-3-5-9(8)13(17)14(10)18-11/h2-6H,1H3", "smiles": "CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O" }, { "compound_id": 2124150, "pref_name": "HALOPERIDOL", "inchikey": "LNEPOXFFQSENCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2", "smiles": "O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1" }, { "compound_id": 2321070, "pref_name": "INDIGO", "inchikey": "COHYTHOBJLSHDF-BUHFOSPRSA-N", "inchi": "InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17-18H/b14-13+", "smiles": "O=C1/C(=C2\\Nc3ccccc3C2=O)Nc2ccccc21" }, { "compound_id": 2128448, "pref_name": "THIAMINE MONONITRATE", "inchikey": "UIERGBJEBXXIGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17N4OS.NO3/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;2-1(3)4/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);/q+1;-1", "smiles": "Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.O=[N+]([O-])[O-]" }, { "compound_id": 2138012, "pref_name": "3-METHYL-1-(5-OXOHEXYL)XANTHINE", "inchikey": "PVUYHZOYPIJUBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N4O3/c1-8(17)5-3-4-6-16-11(18)9-10(14-7-13-9)15(2)12(16)19/h7H,3-6H2,1-2H3,(H,13,14)", "smiles": "CC(=O)CCCCn1c(=O)c2[nH]cnc2n(C)c1=O" }, { "compound_id": 2124586, "pref_name": "MEPHENTERMINE SULFATE", "inchikey": "NZKLHVGUPFNBFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17N.H2O4S/c1-11(2,12-3)9-10-7-5-4-6-8-10;1-5(2,3)4/h4-8,12H,9H2,1-3H3;(H2,1,2,3,4)", "smiles": "CNC(C)(C)Cc1ccccc1.O=S(=O)(O)O" }, { "compound_id": 2126720, "pref_name": "FILOREXANT", "inchikey": "NPFDWHQSDBWQLH-QZTJIDSGSA-N", "inchi": "InChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3/t17-,18-/m1/s1", "smiles": "Cc1ccc(-c2ncccn2)c(C(=O)N2C[C@H](COc3ccc(F)cn3)CC[C@H]2C)c1" }, { "compound_id": 2324609, "pref_name": "BMS-686117", "inchikey": "ZLVRQSAYTXYDPX-VGLKCPPXSA-N", "inchi": "InChI=1S/C75H94FN15O19/c1-9-44-30-48(110-8)23-24-50(44)45-21-18-42(19-22-45)28-56(67(103)83-55(64(78)100)29-43-20-25-53(80-34-43)49-16-12-10-14-39(49)2)84-68(104)57(32-61(98)99)85-69(105)58(37-92)86-70(106)62(40(3)93)89-73(109)75(7,33-46-15-11-13-17-51(46)76)91-71(107)63(41(4)94)88-59(95)36-81-66(102)54(26-27-60(96)97)87-72(108)74(5,6)90-65(101)52(77)31-47-35-79-38-82-47/h10-25,30,34-35,38,40-41,52,54-58,62-63,92-94H,9,26-29,31-33,36-37,77H2,1-8H3,(H2,78,100)(H,79,82)(H,81,102)(H,83,103)(H,84,104)(H,85,105)(H,86,106)(H,87,108)(H,88,95)(H,89,109)(H,90,101)(H,91,107)(H,96,97)(H,98,99)/t40-,41-,52+,54+,55+,56+,57+,58+,62+,63+,75+/m1/s1", "smiles": "CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccc(-c3ccccc3C)nc2)C(N)=O)cc1" }, { "compound_id": 2126807, "pref_name": "GALIDESIVIR", "inchikey": "AMFDITJFBUXZQN-KUBHLMPHSA-N", "inchi": "InChI=1S/C11H15N5O3/c12-11-8-6(14-3-15-11)4(1-13-8)7-10(19)9(18)5(2-17)16-7/h1,3,5,7,9-10,13,16-19H,2H2,(H2,12,14,15)/t5-,7+,9-,10+/m1/s1", "smiles": "Nc1ncnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12" }, { "compound_id": 2127550, "pref_name": "NIMUSTINE", "inchikey": "VFEDRRNHLBGPNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13ClN6O2/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14)", "smiles": "Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1" }, { "compound_id": 2124043, "pref_name": "FLUVASTATIN SODIUM", "inchikey": "ZGGHKIMDNBDHJB-CALJPSDSSA-M", "inchi": "InChI=1S/C24H26FNO4.Na/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30;/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30);/q;+1/p-1/b12-11+;", "smiles": "CC(C)n1c(/C=C/C(O)CC(O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21.[Na+]" }, { "compound_id": 2318835, "pref_name": "LX-2931", "inchikey": "AMXVYJYMZLDINS-RSWLNLDNSA-N", "inchi": "InChI=1S/C9H15N3O5/c1-4(12-17)9-10-2-5(11-9)7(15)8(16)6(14)3-13/h2,6-8,13-17H,3H2,1H3,(H,10,11)/b12-4+/t6-,7-,8-/m1/s1", "smiles": "C/C(=N\\O)c1nc([C@@H](O)[C@H](O)[C@H](O)CO)c[nH]1" }, { "compound_id": 2124249, "pref_name": "IDOXURIDINE", "inchikey": "XQFRJNBWHJMXHO-RRKCRQDMSA-N", "inchi": "InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1", "smiles": "O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I" }, { "compound_id": 2324585, "pref_name": "TEREVALEFIM", "inchikey": "FOHWAQGURRYJFK-ONEGZZNKSA-N", "inchi": "InChI=1S/C9H8N2S/c1-2-9(12-7-1)4-3-8-5-6-10-11-8/h1-7H,(H,10,11)/b4-3+", "smiles": "C(=C/c1cccs1)\\c1cc[nH]n1" }, { "compound_id": 2125858, "pref_name": "AT-001", "inchikey": "YRGPAXAVTDMKDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H10F3N5O3S/c18-17(19,20)8-1-2-11-9(5-8)23-12(29-11)7-25-16(28)15-14(21-3-4-22-15)10(24-25)6-13(26)27/h1-5H,6-7H2,(H,26,27)", "smiles": "O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2nccnc12" }, { "compound_id": 2319058, "pref_name": "GSK-1521498", "inchikey": "WIEDUMBCZQRGSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20F2N4/c25-22-11-19(15-6-3-7-18(8-15)24-28-14-29-30-24)12-23(26)21(22)13-27-20-9-16-4-1-2-5-17(16)10-20/h1-8,11-12,14,20,27H,9-10,13H2,(H,28,29,30)", "smiles": "Fc1cc(-c2cccc(-c3nc[nH]n3)c2)cc(F)c1CNC1Cc2ccccc2C1" }, { "compound_id": 2125080, "pref_name": "PROPOFOL", "inchikey": "OLBCVFGFOZPWHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3", "smiles": "CC(C)c1cccc(C(C)C)c1O" }, { "compound_id": 2124854, "pref_name": "OXCARBAZEPINE", "inchikey": "CTRLABGOLIVAIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)", "smiles": "NC(=O)N1c2ccccc2CC(=O)c2ccccc21" }, { "compound_id": 2322059, "pref_name": "METRIZOATE SODIUM", "inchikey": "UKIYDXCFKFLIMU-UHFFFAOYSA-M", "inchi": "InChI=1S/C12H11I3N2O4.Na/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19;/h1-3H3,(H,16,18)(H,20,21);/q;+1/p-1", "smiles": "CC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(N(C)C(C)=O)c1I.[Na+]" }, { "compound_id": 2125641, "pref_name": "2-METHOXYESTRADIOL", "inchikey": "CQOQDQWUFQDJMK-SSTWWWIQSA-N", "inchi": "InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1", "smiles": "COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12" }, { "compound_id": 2138080, "pref_name": "METABOLITE 3", "inchikey": "QNYSAXQEGRPPGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15NO4/c20-14-8-6-12(7-9-14)17-18(13-4-2-1-3-5-13)23-15(19-17)10-11-16(21)22/h1-9,20H,10-11H2,(H,21,22)", "smiles": "O=C(O)CCc1nc(-c2ccc(O)cc2)c(-c2ccccc2)o1" }, { "compound_id": 2319878, "pref_name": "FOSDAGROCORAT", "inchikey": "BVXLAHSJXXSWFF-KEKPKEOLSA-N", "inchi": "InChI=1S/C29H30F3N2O5P/c1-19-25(8-5-15-33-19)34-26(35)22-10-12-24-21(16-22)9-11-23-18-28(29(30,31)32,39-40(36,37)38)14-13-27(23,24)17-20-6-3-2-4-7-20/h2-8,10,12,15-16,23H,9,11,13-14,17-18H2,1H3,(H,34,35)(H2,36,37,38)/t23-,27+,28-/m1/s1", "smiles": "Cc1ncccc1NC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](OP(=O)(O)O)(C(F)(F)F)CC[C@@]21Cc1ccccc1" }, { "compound_id": 2126400, "pref_name": "DARIFENACIN", "inchikey": "HXGBXQDTNZMWGS-RUZDIDTESA-N", "inchi": "InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1", "smiles": "NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1" }, { "compound_id": 2125524, "pref_name": "TRIFAROTENE", "inchikey": "MFBCDACCJCDGBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H33NO4/c1-29(2,3)25-19-23(10-12-26(25)30-14-4-5-15-30)24-18-22(11-13-27(24)34-17-16-31)20-6-8-21(9-7-20)28(32)33/h6-13,18-19,31H,4-5,14-17H2,1-3H3,(H,32,33)", "smiles": "CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCO)ccc1N1CCCC1" }, { "compound_id": 2130601, "pref_name": "FORMOTEROL", "inchikey": "BPZSYCZIITTYBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)", "smiles": "COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1" }, { "compound_id": 2125167, "pref_name": "RITONAVIR", "inchikey": "NCDNCNXCDXHOMX-XGKFQTDJSA-N", "inchi": "InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1", "smiles": "CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1" }, { "compound_id": 2319842, "pref_name": "VERUCERFONT", "inchikey": "VKHVAUKFLBBZFJ-SFHVURJKSA-N", "inchi": "InChI=1S/C22H26N6O2/c1-7-18(22-24-15(5)27-30-22)25-19-11-13(3)23-21-20(14(4)26-28(19)21)17-9-8-16(29-6)10-12(17)2/h8-11,18,25H,7H2,1-6H3/t18-/m0/s1", "smiles": "CC[C@H](Nc1cc(C)nc2c(-c3ccc(OC)cc3C)c(C)nn12)c1nc(C)no1" }, { "compound_id": 2127662, "pref_name": "OXITROPIUM", "inchikey": "NVOYVOBDTVTBDX-AGUVMIOSSA-N", "inchi": "InChI=1S/C19H26NO4/c1-3-20(2)15-9-13(10-16(20)18-17(15)24-18)23-19(22)14(11-21)12-7-5-4-6-8-12/h4-8,13-18,21H,3,9-11H2,1-2H3/q+1/t13?,14-,15-,16+,17-,18+,20?/m1/s1", "smiles": "CC[N+]1(C)[C@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21" }, { "compound_id": 2124000, "pref_name": "FLIBANSERIN", "inchikey": "PPRRDFIXUUSXRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21F3N4O/c21-20(22,23)15-4-3-5-16(14-15)26-11-8-25(9-12-26)10-13-27-18-7-2-1-6-17(18)24-19(27)28/h1-7,14H,8-13H2,(H,24,28)", "smiles": "O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1" }, { "compound_id": 2127148, "pref_name": "LAROTRECTINIB", "inchikey": "NYNZQNWKBKUAII-KBXCAEBGSA-N", "inchi": "InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)/t14-,18+/m0/s1", "smiles": "O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1" }, { "compound_id": 2126370, "pref_name": "CYTARABINE HYDROCHLORIDE", "inchikey": "KCURWTAZOZXKSJ-JBMRGDGGSA-N", "inchi": "InChI=1S/C9H13N3O5.ClH/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8;/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16);1H/t4-,6-,7+,8-;/m1./s1", "smiles": "Cl.Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1" }, { "compound_id": 2137973, "pref_name": "(S)-N-((1-(5-(4-FLUOROPHENYL)-2-METHYLTHIAZOLE-4-CARBONYL)PIPERIDIN-2-YL)METHYL)-2-HYDROXYBENZOFURAN-4-CARBOXAMIDE", "inchikey": "HXLKJUZPBMMLQH-SFHVURJKSA-N", "inchi": "InChI=1S/C26H24FN3O4S/c1-15-29-23(24(35-15)16-8-10-17(27)11-9-16)26(33)30-12-3-2-5-18(30)14-28-25(32)19-6-4-7-21-20(19)13-22(31)34-21/h4,6-11,13,18,31H,2-3,5,12,14H2,1H3,(H,28,32)/t18-/m0/s1", "smiles": "Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c2cccc3oc(O)cc23)c(-c2ccc(F)cc2)s1" }, { "compound_id": 2127586, "pref_name": "ODANACATIB", "inchikey": "FWIVDMJALNEADT-SFTDATJTSA-N", "inchi": "InChI=1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33)/t20-,21-/m0/s1", "smiles": "CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1" }, { "compound_id": 2321772, "pref_name": "IDETREXED", "inchikey": "NVHRBQOZEMFKLD-CUYJMHBOSA-N", "inchi": "InChI=1S/C32H33N5O10/c1-2-13-37(25-10-5-18-14-24-21(15-20(18)25)30(43)36-26(16-38)33-24)19-6-3-17(4-7-19)29(42)35-23(32(46)47)8-11-27(39)34-22(31(44)45)9-12-28(40)41/h1,3-4,6-7,14-15,22-23,25,38H,5,8-13,16H2,(H,34,39)(H,35,42)(H,40,41)(H,44,45)(H,46,47)(H,33,36,43)/t22-,23+,25+/m1/s1", "smiles": "C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)cc1)[C@H]1CCc2cc3nc(CO)[nH]c(=O)c3cc21" }, { "compound_id": 2124578, "pref_name": "MEMANTINE HYDROCHLORIDE", "inchikey": "LDDHMLJTFXJGPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H21N.ClH/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10;/h9H,3-8,13H2,1-2H3;1H", "smiles": "CC12CC3CC(C)(C1)CC(N)(C3)C2.Cl" }, { "compound_id": 2319029, "pref_name": "BARBITAL SODIUM", "inchikey": "RGHFKWPGWBFQLN-UHFFFAOYSA-M", "inchi": "InChI=1S/C8H12N2O3.Na/c1-3-8(4-2)5(11)9-7(13)10-6(8)12;/h3-4H2,1-2H3,(H2,9,10,11,12,13);/q;+1/p-1", "smiles": "CCC1(CC)C(=O)[N-]C(=O)NC1=O.[Na+]" }, { "compound_id": 2319245, "pref_name": "TANSHINONE IIA SULFONATE", "inchikey": "UJCACMLMPLLRGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18O6S/c1-9-13-15(20)16(21)14-10-5-4-8-19(2,3)12(10)7-6-11(14)17(13)25-18(9)26(22,23)24/h6-7H,4-5,8H2,1-3H3,(H,22,23,24)", "smiles": "Cc1c(S(=O)(=O)O)oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C" }, { "compound_id": 2126353, "pref_name": "CUDC-305", "inchikey": "RVJIQAYFTOPTKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30N6O2S/c1-22(2,3)12-24-8-9-28-14-6-7-25-20(23)19(14)26-21(28)31-18-11-17-16(29-13-30-17)10-15(18)27(4)5/h6-7,10-11,24H,8-9,12-13H2,1-5H3,(H2,23,25)", "smiles": "CN(C)c1cc2c(cc1Sc1nc3c(N)nccc3n1CCNCC(C)(C)C)OCO2" }, { "compound_id": 2124873, "pref_name": "OXYTETRACYCLINE HYDROCHLORIDE", "inchikey": "UBDNTYUBJLXUNN-IFLJXUKPSA-N", "inchi": "InChI=1S/C22H24N2O9.ClH/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31);1H/t12-,13-,14+,17+,21-,22+;/m1./s1", "smiles": "CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.Cl" }, { "compound_id": 2125186, "pref_name": "ROSIGLITAZONE MALEATE", "inchikey": "SUFUKZSWUHZXAV-BTJKTKAUSA-N", "inchi": "InChI=1S/C18H19N3O3S.C4H4O4/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15;5-3(6)1-2-4(7)8/h2-9,15H,10-12H2,1H3,(H,20,22,23);1-2H,(H,5,6)(H,7,8)/b;2-1-", "smiles": "CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1.O=C(O)/C=C\\C(=O)O" }, { "compound_id": 2123170, "pref_name": "BENZTROPINE MESYLATE", "inchikey": "CPFJLLXFNPCTDW-BWSPSPBFSA-N", "inchi": "InChI=1S/C21H25NO.CH4O3S/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-5(2,3)4/h2-11,18-21H,12-15H2,1H3;1H3,(H,2,3,4)/t18-,19+,20+;", "smiles": "CN1[C@H]2CC[C@@H]1C[C@H](OC(c1ccccc1)c1ccccc1)C2.CS(=O)(=O)O" }, { "compound_id": 2123323, "pref_name": "CARBAMAZEPINE", "inchikey": "FFGPTBGBLSHEPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)", "smiles": "NC(=O)N1c2ccccc2C=Cc2ccccc21" }, { "compound_id": 2319471, "pref_name": "DISTIGMINE", "inchikey": "AHZBEVXBKNYXPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H32N4O4/c1-23-13-9-11-19(17-23)29-21(27)25(3)15-7-5-6-8-16-26(4)22(28)30-20-12-10-14-24(2)18-20/h9-14,17-18H,5-8,15-16H2,1-4H3/q+2", "smiles": "CN(CCCCCCN(C)C(=O)Oc1ccc[n+](C)c1)C(=O)Oc1ccc[n+](C)c1" }, { "compound_id": 2319282, "pref_name": "PERFLUBUTANE", "inchikey": "KAVGMUDTWQVPDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C4F10/c5-1(6,3(9,10)11)2(7,8)4(12,13)14", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)F" }, { "compound_id": 2127555, "pref_name": "NITRAZEPAM", "inchikey": "KJONHKAYOJNZEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)", "smiles": "O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1" }, { "compound_id": 2324593, "pref_name": "QUEMLICLUSTAT", "inchikey": "MFYLCAMJNGIULC-KCVUFLITSA-N", "inchi": "InChI=1S/C20H24ClFN4O9P2/c1-10(11-4-2-3-5-13(11)22)24-14-6-16(21)25-19-12(14)7-23-26(19)20-18(28)17(27)15(35-20)8-34-37(32,33)9-36(29,30)31/h2-7,10,15,17-18,20,27-28H,8-9H2,1H3,(H,24,25)(H,32,33)(H2,29,30,31)/t10-,15+,17+,18+,20+/m0/s1", "smiles": "C[C@H](Nc1cc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1F" }, { "compound_id": 2320213, "pref_name": "CARBENOXOLONE SODIUM", "inchikey": "BQENDLAVTKRQMS-SBBGFIFASA-L", "inchi": "InChI=1S/C34H50O7.2Na/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6;;/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40);;/q;2*+1/p-2/t21-,23-,24-,27+,30+,31-,32-,33+,34+;;/m0../s1", "smiles": "CC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C.[Na+].[Na+]" }, { "compound_id": 2123837, "pref_name": "EPINASTINE HYDROCHLORIDE", "inchikey": "VKXSGUIOOQPGAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N3.ClH/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16;/h1-8,15H,9-10H2,(H2,17,18);1H", "smiles": "Cl.NC1=NCC2c3ccccc3Cc3ccccc3N12" }, { "compound_id": 2126523, "pref_name": "DULOXETINE", "inchikey": "ZEUITGRIYCTCEM-KRWDZBQOSA-N", "inchi": "InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1", "smiles": "CNCC[C@H](Oc1cccc2ccccc12)c1cccs1" }, { "compound_id": 2125923, "pref_name": "BATABULIN SODIUM", "inchikey": "UWPXRVDIKGZQQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H6F6NO3S.Na/c1-23-7-3-2-5(4-6(7)14)20-24(21,22)13-11(18)9(16)8(15)10(17)12(13)19;/h2-4H,1H3;/q-1;+1", "smiles": "COc1ccc([N-]S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1F.[Na+]" }, { "compound_id": 2324560, "pref_name": "BELUMOSUDIL MESYLATE", "inchikey": "ILQJXEIRBCHLOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24N6O2.CH4O3S/c1-16(2)28-24(33)15-34-20-7-5-6-17(13-20)25-30-23-9-4-3-8-21(23)26(31-25)29-19-10-11-22-18(12-19)14-27-32-22;1-5(2,3)4/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31);1H3,(H,2,3,4)", "smiles": "CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1.CS(=O)(=O)O" }, { "compound_id": 2321539, "pref_name": "INDOPROFEN", "inchikey": "RJMIEHBSYVWVIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15NO3/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19/h2-9,11H,10H2,1H3,(H,20,21)", "smiles": "CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1" }, { "compound_id": 2319591, "pref_name": "NAMODENOSON", "inchikey": "IPSYPUKKXMNCNQ-PFHKOEEOSA-N", "inchi": "InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1", "smiles": "CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O" }, { "compound_id": 2320762, "pref_name": "TETRASUL", "inchikey": "QUWSDLYBOVGOCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl4S/c13-7-1-3-8(4-2-7)17-12-6-10(15)9(14)5-11(12)16/h1-6H", "smiles": "Clc1ccc(Sc2cc(Cl)c(Cl)cc2Cl)cc1" }, { "compound_id": 2321926, "pref_name": "BARASERTIB", "inchikey": "GBJVVSCPOBPEIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H31FN7O6P/c1-2-34(10-12-40-41(36,37)38)9-4-11-39-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(35)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17H,2,4,9-12,15H2,1H3,(H,30,35)(H2,36,37,38)(H2,28,29,31,32,33)", "smiles": "CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O" }, { "compound_id": 2320371, "pref_name": "CHLORCYCLIZINE HYDROCHLORIDE", "inchikey": "MSIJLVMSKDXAQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21ClN2.ClH/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16;/h2-10,18H,11-14H2,1H3;1H", "smiles": "CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.Cl" }, { "compound_id": 2137769, "pref_name": "25-O-DESACETYL-RIFABUTIN-N-OXIDE", "inchikey": "WDXSTPUXTMPWES-XGGSAYMRSA-N", "inchi": "InChI=1S/C44H60N4O11/c1-21(2)20-48(56)17-15-44(16-18-48)46-32-29-30-38(52)27(8)40-31(29)41(54)43(9,59-40)58-19-14-28(57-10)24(5)36(50)26(7)37(51)25(6)35(49)22(3)12-11-13-23(4)42(55)45-34(39(30)53)33(32)47-44/h11-14,19,21-22,24-26,28,35-37,47,49-52H,15-18,20H2,1-10H3,(H,45,55)/b12-11+,19-14+,23-13-/t22-,24+,25+,26-,28-,35-,36+,37+,43-,44?,48?/m0/s1", "smiles": "CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CC[N+]([O-])(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\\C=C\\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C)C4=O" }, { "compound_id": 2324684, "pref_name": "EX-527", "inchikey": "NYORQUCSPQVLTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15ClN2O/c14-7-4-5-11-10(6-7)8-2-1-3-9(13(15)17)12(8)16-11/h4-6,8-9,12,16H,1-3H2,(H2,15,17)", "smiles": "NC(=O)C1CCCC2c3cc(Cl)ccc3NC12" }, { "compound_id": 2138173, "pref_name": "5-(4-((6-HYDROXY-1H-BENZO[D]IMIDAZOL-2-YL)METHOXY)BENZYL)THIAZOLIDINE-2,4-DIONE", "inchikey": "FYCNMUUDXCHKNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15N3O4S/c22-11-3-6-13-14(8-11)20-16(19-13)9-25-12-4-1-10(2-5-12)7-15-17(23)21-18(24)26-15/h1-6,8,15,22H,7,9H2,(H,19,20)(H,21,23,24)", "smiles": "O=C1NC(=O)C(Cc2ccc(OCc3nc4ccc(O)cc4[nH]3)cc2)S1" }, { "compound_id": 2321363, "pref_name": "DELAVIRDINE", "inchikey": "WHBIGIKBNXZKFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3", "smiles": "CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1" }, { "compound_id": 2126048, "pref_name": "BMS-986158", "inchikey": "KGERZPVQIRYWRK-GDLZYMKVSA-N", "inchi": "InChI=1S/C30H33N5O2/c1-19-28(34(4)33-32-19)22-16-26-27(31-18-22)24-11-10-23(30(2,3)36)17-25(24)35(26)29(20-8-6-5-7-9-20)21-12-14-37-15-13-21/h5-11,16-18,21,29,36H,12-15H2,1-4H3/t29-/m1/s1", "smiles": "Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1" }, { "compound_id": 2127256, "pref_name": "LUMACAFTOR", "inchikey": "UFSKUSARDNFIRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18F2N2O5/c1-13-5-8-19(27-20(13)14-3-2-4-15(11-14)21(29)30)28-22(31)23(9-10-23)16-6-7-17-18(12-16)33-24(25,26)32-17/h2-8,11-12H,9-10H2,1H3,(H,29,30)(H,27,28,31)", "smiles": "Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1" }, { "compound_id": 2324458, "pref_name": "BGC-20-1531 FREE BASE", "inchikey": "IXDVRRPNWPOPGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24N2O6S/c1-17-6-4-5-7-25(17)35(30,31)28-26(29)24-14-20(18(2)34-24)16-33-21-10-8-19(9-11-21)23-13-12-22(32-3)15-27-23/h4-15H,16H2,1-3H3,(H,28,29)", "smiles": "COc1ccc(-c2ccc(OCc3cc(C(=O)NS(=O)(=O)c4ccccc4C)oc3C)cc2)nc1" }, { "compound_id": 2124341, "pref_name": "IODIXANOL", "inchikey": "NBQNWMBBSKPBAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H44I6N6O15/c1-13(52)46(30-26(38)20(32(59)42-3-15(54)9-48)24(36)21(27(30)39)33(60)43-4-16(55)10-49)7-19(58)8-47(14(2)53)31-28(40)22(34(61)44-5-17(56)11-50)25(37)23(29(31)41)35(62)45-6-18(57)12-51/h15-19,48-51,54-58H,3-12H2,1-2H3,(H,42,59)(H,43,60)(H,44,61)(H,45,62)", "smiles": "CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I" }, { "compound_id": 2124704, "pref_name": "MORPHINE SULFATE", "inchikey": "GRVOTVYEFDAHCL-RTSZDRIGSA-N", "inchi": "InChI=1S/2C17H19NO3.H2O4S.5H2O/c2*1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;1-5(2,3)4;;;;;/h2*2-5,10-11,13,16,19-20H,6-8H2,1H3;(H2,1,2,3,4);5*1H2/t2*10-,11+,13-,16-,17-;;;;;;/m00....../s1", "smiles": "CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.O.O.O.O.O.O=S(=O)(O)O" }, { "compound_id": 2123760, "pref_name": "DOXYLAMINE SUCCINATE", "inchikey": "KBAUFVUYFNWQFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N2O.C4H6O4/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16;5-3(6)1-2-4(7)8/h4-12H,13-14H2,1-3H3;1-2H2,(H,5,6)(H,7,8)", "smiles": "CN(C)CCOC(C)(c1ccccc1)c1ccccn1.O=C(O)CCC(=O)O" }, { "compound_id": 2125228, "pref_name": "SERTACONAZOLE NITRATE", "inchikey": "HAAITRDZHUANGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15Cl3N2OS.HNO3/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22;2-1(3)4/h1-8,11-12,19H,9-10H2;(H,2,3,4)", "smiles": "Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1.O=[N+]([O-])O" }, { "compound_id": 2124597, "pref_name": "MESALAMINE", "inchikey": "KBOPZPXVLCULAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)", "smiles": "Nc1ccc(O)c(C(=O)O)c1" }, { "compound_id": 2321945, "pref_name": "MIVEBRESIB", "inchikey": "RDONXGFGWSSFMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)26-14-5-7-19(31-20-6-4-13(23)10-18(20)24)16(11-14)17-12-27(2)22(28)21-15(17)8-9-25-21/h4-12,25-26H,3H2,1-2H3", "smiles": "CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1" }, { "compound_id": 2322151, "pref_name": "XANOMELINE", "inchikey": "JOLJIIDDOBNFHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3", "smiles": "CCCCCCOc1nsnc1C1=CCCN(C)C1" }, { "compound_id": 2320600, "pref_name": "DIMETHYLCURCUMIN", "inchikey": "ZMGUKFHHNQMKJI-CIOHCNBKSA-N", "inchi": "InChI=1S/C23H24O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)15-19(25)10-6-17-8-12-21(27-2)23(14-17)29-4/h5-15,24H,1-4H3/b9-5+,10-6+,18-15-", "smiles": "COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC)c(OC)c2)cc1OC" }, { "compound_id": 2123326, "pref_name": "CARBIDOPA", "inchikey": "TZFNLOMSOLWIDK-JTQLQIEISA-N", "inchi": "InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1", "smiles": "C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O" }, { "compound_id": 2324283, "pref_name": "LEMUTEPORFIN", "inchikey": "LHXFPSQJODNWEW-DVNHMXKTSA-N", "inchi": "InChI=1S/C45H50N4O9/c1-9-18-57-40(51)15-12-28-25(4)32-20-35-27(10-2)24(3)33(46-35)21-38-31-14-11-30(43(53)55-7)42(44(54)56-8)45(31,6)39(49-38)23-34-26(5)29(13-16-41(52)58-19-17-50)37(48-34)22-36(28)47-32/h10-11,14,20-23,42,47,49-50H,2,9,12-13,15-19H2,1,3-8H3/b35-20-,37-22-,38-21-,39-23-", "smiles": "C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OCCC)C(CCC(=O)OCCO)=C4C)C1(C)C3=CC=C(C(=O)OC)C1C(=O)OC" }, { "compound_id": 2125903, "pref_name": "AZOSEMIDE", "inchikey": "HMEDEBAJARCKCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11ClN6O2S2/c13-9-5-10(15-6-7-2-1-3-22-7)8(12-16-18-19-17-12)4-11(9)23(14,20)21/h1-5,15H,6H2,(H2,14,20,21)(H,16,17,18,19)", "smiles": "NS(=O)(=O)c1cc(-c2nn[nH]n2)c(NCc2cccs2)cc1Cl" }, { "compound_id": 2125480, "pref_name": "TOFACITINIB", "inchikey": "UJLAWZDWDVHWOW-YPMHNXCESA-N", "inchi": "InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1", "smiles": "C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12" }, { "compound_id": 2125486, "pref_name": "TOLCAPONE", "inchikey": "MIQPIUSUKVNLNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3", "smiles": "Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1" }, { "compound_id": 2138058, "pref_name": "TICLOPIDINE N-OXIDE", "inchikey": "YEICEJCPALKCAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14ClNOS/c15-13-4-2-1-3-11(13)9-16(17)7-5-14-12(10-16)6-8-18-14/h1-4,6,8H,5,7,9-10H2", "smiles": "[O-][N+]1(Cc2ccccc2Cl)CCc2sccc2C1" }, { "compound_id": 2123500, "pref_name": "CLONAZEPAM", "inchikey": "DGBIGWXXNGSACT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)", "smiles": "O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1" }, { "compound_id": 2127268, "pref_name": "LUTEOLIN", "inchikey": "IQPNAANSBPBGFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H", "smiles": "O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12" }, { "compound_id": 2323664, "pref_name": "BEVENOPRAN", "inchikey": "ZGCYVRNZWGUXNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26N4O4/c1-26-18-10-15(11-22-7-4-14-5-8-27-9-6-14)2-3-17(18)28-19-13-23-16(12-24-19)20(21)25/h2-3,10,12-14,22H,4-9,11H2,1H3,(H2,21,25)", "smiles": "COc1cc(CNCCC2CCOCC2)ccc1Oc1cnc(C(N)=O)cn1" }, { "compound_id": 2127370, "pref_name": "MILRINONE", "inchikey": "PZRHRDRVRGEVNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16)", "smiles": "Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1" }, { "compound_id": 2127996, "pref_name": "RAMOSETRON", "inchikey": "NTHPAPBPFQJABD-LLVKDONJSA-N", "inchi": "InChI=1S/C17H17N3O/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14/h2-5,9-11H,6-8H2,1H3,(H,18,19)/t11-/m1/s1", "smiles": "Cn1cc(C(=O)[C@@H]2CCc3nc[nH]c3C2)c2ccccc21" }, { "compound_id": 2125157, "pref_name": "RILPIVIRINE", "inchikey": "YIBOMRUWOWDFLG-ONEGZZNKSA-N", "inchi": "InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+", "smiles": "Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1" }, { "compound_id": 2324719, "pref_name": "ICENTICAFTOR", "inchikey": "USHQRIKZLHNPQR-JTQLQIEISA-N", "inchi": "InChI=1S/C12H13F6N3O3/c1-10(23,12(16,17)18)4-20-8(22)7-6(19)3-5(11(13,14)15)9(21-7)24-2/h3,23H,4,19H2,1-2H3,(H,20,22)/t10-/m0/s1", "smiles": "COc1nc(C(=O)NC[C@](C)(O)C(F)(F)F)c(N)cc1C(F)(F)F" }, { "compound_id": 2321152, "pref_name": "LIAFENSINE", "inchikey": "VCIBGDSRPUOBOG-QFIPXVFZSA-N", "inchi": "InChI=1S/C24H22N4/c1-28-14-20-13-19(23-10-11-24(25)27-26-23)8-9-21(20)22(15-28)18-7-6-16-4-2-3-5-17(16)12-18/h2-13,22H,14-15H2,1H3,(H2,25,27)/t22-/m0/s1", "smiles": "CN1Cc2cc(-c3ccc(N)nn3)ccc2[C@H](c2ccc3ccccc3c2)C1" }, { "compound_id": 2318866, "pref_name": "SERDEMETAN", "inchikey": "CEGSUKYESLWKJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N4/c1-2-4-21-20(3-1)16(15-24-21)9-14-23-17-5-7-18(8-6-17)25-19-10-12-22-13-11-19/h1-8,10-13,15,23-24H,9,14H2,(H,22,25)", "smiles": "c1ccc2c(CCNc3ccc(Nc4ccncc4)cc3)c[nH]c2c1" }, { "compound_id": 2128013, "pref_name": "RELACORILANT", "inchikey": "WANIDIGFXJFFEL-SANMLTNESA-N", "inchi": "InChI=1S/C27H22F4N6O3S/c1-35-15-22(14-33-35)41(39,40)36-9-7-18-11-24-17(13-34-37(24)21-4-2-20(28)3-5-21)12-26(18,16-36)25(38)23-10-19(6-8-32-23)27(29,30)31/h2-6,8,10-11,13-15H,7,9,12,16H2,1H3/t26-/m0/s1", "smiles": "Cn1cc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)cn1" }, { "compound_id": 2319165, "pref_name": "AZD-8330", "inchikey": "RWEVIPRMPFNTLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17FIN3O4/c1-9-7-11(15(23)20-25-6-5-22)14(21(2)16(9)24)19-13-4-3-10(18)8-12(13)17/h3-4,7-8,19,22H,5-6H2,1-2H3,(H,20,23)", "smiles": "Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O" }, { "compound_id": 2127492, "pref_name": "NB-001", "inchikey": "CVPTTZZCRDVGSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N6O/c13-11-10-12(16-8-15-11)18(9-17-10)6-5-14-4-2-1-3-7-19/h8-9,14,19H,1-7H2,(H2,13,15,16)", "smiles": "Nc1ncnc2c1ncn2CCNCCCCCO" }, { "compound_id": 2127089, "pref_name": "JNJ-54175446", "inchikey": "CWFVVQFVGMFTBD-SECBINFHSA-N", "inchi": "InChI=1S/C18H13ClF4N6O/c1-9-15-13(29(27-26-15)17-24-7-10(20)8-25-17)5-6-28(9)16(30)11-3-2-4-12(14(11)19)18(21,22)23/h2-4,7-9H,5-6H2,1H3/t9-/m1/s1", "smiles": "C[C@@H]1c2nnn(-c3ncc(F)cn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl" }, { "compound_id": 2123441, "pref_name": "CHLORPROTHIXENE", "inchikey": "WSPOMRSOLSGNFJ-AUWJEWJLSA-N", "inchi": "InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7-", "smiles": "CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21" }, { "compound_id": 2318551, "pref_name": "RIVICICLIB", "inchikey": "QLUYMIVVAYRECT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20ClNO5/c1-23-7-6-12(14(23)10-24)19-15(25)8-16(26)20-17(27)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,14,24-26H,6-7,10H2,1H3", "smiles": "CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C1CO" }, { "compound_id": 2138373, "pref_name": "32-HYDROXY-RIFABUTIN", "inchikey": "UQEGVCYMAKMTGK-CQIPUXGVSA-N", "inchi": "InChI=1S/C46H62N4O12/c1-22(2)20-50-17-15-46(16-18-50)48-34-31-32-39(55)27(7)42-33(31)43(57)45(9,62-42)60-19-14-30(59-10)25(5)41(61-28(8)52)26(6)38(54)29(21-51)37(53)23(3)12-11-13-24(4)44(58)47-36(40(32)56)35(34)49-46/h11-14,19,22-23,25-26,29-30,37-38,41,49,51,53-55H,15-18,20-21H2,1-10H3,(H,47,58)/b12-11+,19-14+,24-13-/t23-,25+,26+,29+,30-,37-,38-,41+,45-/m0/s1", "smiles": "CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\\C=C\\[C@H](C)[C@H](O)[C@@H](CO)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O" }, { "compound_id": 2128693, "pref_name": "VORAPAXAR", "inchikey": "ZBGXUVOIWDMMJE-QHNZEKIYSA-N", "inchi": "InChI=1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34)/b12-9+/t17-,20+,23-,24-,25+,26-,27+/m1/s1", "smiles": "CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1" }, { "compound_id": 2124949, "pref_name": "PERFLUTREN", "inchikey": "QYSGYZVSCZSLHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C3F8/c4-1(5,2(6,7)8)3(9,10)11", "smiles": "FC(F)(F)C(F)(F)C(F)(F)F" }, { "compound_id": 2124195, "pref_name": "HYDROCODONE BITARTRATE", "inchikey": "OJHZNMVJJKMFGX-RNWHKREASA-N", "inchi": "InChI=1S/C18H21NO3.C4H6O6/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;5-1(3(7)8)2(6)4(9)10/h3,6,11-12,17H,4-5,7-9H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t11-,12+,17-,18-;/m0./s1", "smiles": "COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314.O=C(O)C(O)C(O)C(=O)O" }, { "compound_id": 2318636, "pref_name": "ZOMEPIRAC", "inchikey": "ZXVNMYWKKDOREA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)", "smiles": "Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1" }, { "compound_id": 2123836, "pref_name": "EPHEDRINE SULFATE", "inchikey": "CAVQBDOACNULDN-KHFUBBAMSA-N", "inchi": "InChI=1S/2C10H15NO.H2O4S/c2*1-8(11-2)10(12)9-6-4-3-5-7-9;1-5(2,3)4/h2*3-8,10-12H,1-2H3;(H2,1,2,3,4)/t2*8-,10-;/m00./s1", "smiles": "CN[C@@H](C)[C@H](O)c1ccccc1.CN[C@@H](C)[C@H](O)c1ccccc1.O=S(=O)(O)O" }, { "compound_id": 2137856, "pref_name": "CANRENONE", "inchikey": "UJVLDDZCTMKXJK-WNHSNXHDSA-N", "inchi": "InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21CCC(=O)O1" }, { "compound_id": 2319482, "pref_name": "ATOPAXAR HYDROBROMIDE", "inchikey": "UNMBLVOFOAGGCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H38FN3O5.BrH/c1-7-37-23-15-19-16-33(28(31)24(19)25(30)27(23)38-8-2)17-22(34)18-13-20(29(3,4)5)26(35-6)21(14-18)32-9-11-36-12-10-32;/h13-15,31H,7-12,16-17H2,1-6H3;1H", "smiles": "Br.CCOc1cc2c(c(F)c1OCC)C(=N)N(CC(=O)c1cc(N3CCOCC3)c(OC)c(C(C)(C)C)c1)C2" }, { "compound_id": 2125970, "pref_name": "BETHANECHOL", "inchikey": "NZUPCNDJBJXXRF-UHFFFAOYSA-O", "inchi": "InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1", "smiles": "CC(C[N+](C)(C)C)OC(N)=O" }, { "compound_id": 2128590, "pref_name": "ULIMORELIN", "inchikey": "WGYPAJVJMXQXTR-ABNZCKJZSA-N", "inchi": "InChI=1S/C30H39FN4O4/c1-19-18-33-27(23-12-13-23)30(38)35(3)20(2)28(36)34-25(17-21-10-14-24(31)15-11-21)29(37)32-16-6-8-22-7-4-5-9-26(22)39-19/h4-5,7,9-11,14-15,19-20,23,25,27,33H,6,8,12-13,16-18H2,1-3H3,(H,32,37)(H,34,36)/t19-,20-,25-,27+/m1/s1", "smiles": "C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O1" }, { "compound_id": 2318894, "pref_name": "PILOCARPINE NITRATE", "inchikey": "PRZXEPJJHQYOGF-GNAZCLTHSA-N", "inchi": "InChI=1S/C11H16N2O2.HNO3/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2;2-1(3)4/h5,7-8,10H,3-4,6H2,1-2H3;(H,2,3,4)/t8-,10-;/m0./s1", "smiles": "CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C.O=[N+]([O-])O" }, { "compound_id": 2127360, "pref_name": "MIDODRINE", "inchikey": "PTKSEFOSCHHMPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2O4/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16)", "smiles": "COc1ccc(OC)c(C(O)CNC(=O)CN)c1" }, { "compound_id": 2125129, "pref_name": "RAPACURONIUM BROMIDE", "inchikey": "LVQTUXZKLGXYIU-GWSNJHLMSA-M", "inchi": "InChI=1S/C37H61N2O4.BrH/c1-6-20-39(21-12-9-13-22-39)32-24-30-28-15-14-27-23-33(42-26(3)40)31(38-18-10-8-11-19-38)25-37(27,5)29(28)16-17-36(30,4)35(32)43-34(41)7-2;/h6,27-33,35H,1,7-25H2,2-5H3;1H/q+1;/p-1/t27-,28+,29-,30-,31-,32-,33-,35-,36-,37-;/m0./s1", "smiles": "C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1.[Br-]" }, { "compound_id": 2126947, "pref_name": "HYMECROMONE", "inchikey": "HSHNITRMYYLLCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3", "smiles": "Cc1cc(=O)oc2cc(O)ccc12" }, { "compound_id": 2321280, "pref_name": "LAPYRIUM", "inchikey": "UGJWZYARKOFRDB-UHFFFAOYSA-O", "inchi": "InChI=1S/C21H34N2O3/c1-2-3-4-5-6-7-8-9-11-14-21(25)26-18-15-22-20(24)19-23-16-12-10-13-17-23/h10,12-13,16-17H,2-9,11,14-15,18-19H2,1H3/p+1", "smiles": "CCCCCCCCCCCC(=O)OCCNC(=O)C[n+]1ccccc1" }, { "compound_id": 2127365, "pref_name": "MILATAXEL", "inchikey": "GJQWFXNJAXOCBV-XVGNUGADSA-N", "inchi": "InChI=1S/C45H56O16/c1-10-31(47)58-29-20-30-44(22-56-30,60-24(3)46)36-38(59-39(52)25-15-12-11-13-16-25)45(54)21-28(23(2)33(42(45,7)8)35(50)37(51)43(29,36)9)57-40(53)34(49)26(27-17-14-18-55-27)19-32(48)61-41(4,5)6/h11-18,26,28-30,34-36,38,49-50,54H,10,19-22H2,1-9H3/t26-,28-,29-,30+,34+,35+,36?,38-,43+,44-,45+/m0/s1", "smiles": "CCC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)C2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](CC(=O)OC(C)(C)C)c4ccco4)C(C)=C([C@@H](O)C(=O)[C@@]21C)C3(C)C" }, { "compound_id": 2128431, "pref_name": "TERLIPRESSIN", "inchikey": "BENFXAYNYRLAIU-QSVFAHTRSA-N", "inchi": "InChI=1S/C52H74N16O15S2/c53-17-5-4-9-31(45(76)60-23-41(57)72)63-51(82)38-10-6-18-68(38)52(83)37-27-85-84-26-36(61-44(75)25-59-43(74)24-58-42(73)22-54)50(81)65-34(20-29-11-13-30(69)14-12-29)48(79)64-33(19-28-7-2-1-3-8-28)47(78)62-32(15-16-39(55)70)46(77)66-35(21-40(56)71)49(80)67-37/h1-3,7-8,11-14,31-38,69H,4-6,9-10,15-27,53-54H2,(H2,55,70)(H2,56,71)(H2,57,72)(H,58,73)(H,59,74)(H,60,76)(H,61,75)(H,62,78)(H,63,82)(H,64,79)(H,65,81)(H,66,77)(H,67,80)/t31-,32-,33-,34-,35-,36-,37-,38-/m0/s1", "smiles": "NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O" }, { "compound_id": 2125421, "pref_name": "TERBUTALINE SULFATE", "inchikey": "MUPQZWGSBCWCAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19NO3.H2O4S/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8;1-5(2,3)4/h4-6,11,13-16H,7H2,1-3H3;(H2,1,2,3,4)", "smiles": "CC(C)(C)NCC(O)c1cc(O)cc(O)c1.O=S(=O)(O)O" }, { "compound_id": 2318777, "pref_name": "TRITOQUALINE", "inchikey": "IRGJVQIJENCTQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H32N2O8/c1-6-31-23-17-16(18(27)24(32-7-2)25(23)33-8-3)26(29)36-21(17)19-15-13(9-10-28(19)4)11-14-20(22(15)30-5)35-12-34-14/h11,19,21H,6-10,12,27H2,1-5H3", "smiles": "CCOc1c(N)c2c(c(OCC)c1OCC)C(C1c3c(cc4c(c3OC)OCO4)CCN1C)OC2=O" }, { "compound_id": 2126065, "pref_name": "BRADANICLINE", "inchikey": "OXKRFEWMSWPKKV-GHTZIAJQSA-N", "inchi": "InChI=1S/C22H23N3O2/c26-22(20-13-17-5-1-2-6-19(17)27-20)24-21-16-7-10-25(11-8-16)18(21)12-15-4-3-9-23-14-15/h1-6,9,13-14,16,18,21H,7-8,10-12H2,(H,24,26)/t18-,21+/m0/s1", "smiles": "O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2ccccc2o1" }, { "compound_id": 2125475, "pref_name": "TIZANIDINE HYDROCHLORIDE", "inchikey": "ZWUKMNZJRDGCTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8ClN5S.ClH/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9;/h1-2H,3-4H2,(H2,11,12,13);1H", "smiles": "Cl.Clc1ccc2nsnc2c1NC1=NCCN1" }, { "compound_id": 2126148, "pref_name": "CARIPRAZINE", "inchikey": "KPWSJANDNDDRMB-QAQDUYKDSA-N", "inchi": "InChI=1S/C21H32Cl2N4O/c1-25(2)21(28)24-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23/h3-5,16-17H,6-15H2,1-2H3,(H,24,28)/t16-,17-", "smiles": "CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1" }, { "compound_id": 2319623, "pref_name": "VEDROPREVIR", "inchikey": "OTXAMWFYPMNDME-FQQWJMKMSA-N", "inchi": "InChI=1S/C45H60ClN7O9S/c1-7-27-21-45(27,41(56)57)51-39(54)33-19-29(22-53(33)40(55)38(44(4,5)6)50-43(58)62-28-17-25-16-26(25)18-28)61-35-20-31(32-23-63-42(49-32)47-24(2)3)48-37-30(35)8-9-34(36(37)46)60-15-12-52-10-13-59-14-11-52/h8-9,20,23-29,33,38H,7,10-19,21-22H2,1-6H3,(H,47,49)(H,50,58)(H,51,54)(H,56,57)/t25-,26+,27-,28+,29-,33+,38-,45-/m1/s1", "smiles": "CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)CN1C(=O)[C@@H](NC(=O)O[C@@H]1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O" }, { "compound_id": 2125763, "pref_name": "AMBROXOL", "inchikey": "JBDGDEWWOUBZPM-XYPYZODXSA-N", "inchi": "InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2/t10-,11-", "smiles": "Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1" }, { "compound_id": 2318793, "pref_name": "EBOPIPRANT", "inchikey": "UUIBKACUTXYSAK-YCVJPRETSA-N", "inchi": "InChI=1S/C30H34FN3O5S2/c1-20(2)27(32)30(36)39-18-16-26(23-8-12-24(31)13-9-23)33-28(35)29-34(17-19-40-29)41(37,38)25-14-10-22(11-15-25)21-6-4-3-5-7-21/h3-15,20,26-27,29H,16-19,32H2,1-2H3,(H,33,35)/t26-,27-,29-/m0/s1", "smiles": "CC(C)[C@H](N)C(=O)OCC[C@H](NC(=O)[C@@H]1SCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1)c1ccc(F)cc1" }, { "compound_id": 2324352, "pref_name": "ESMOLOL HYDROCHLORIDE", "inchikey": "GEKNCWBANDDJJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25NO4.ClH/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3;/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3;1H", "smiles": "COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1.Cl" }, { "compound_id": 2322054, "pref_name": "NAXIFYLLINE", "inchikey": "OQCJPFYWFGUHIN-GJKBLCTNSA-N", "inchi": "InChI=1S/C18H24N4O3/c1-3-5-21-16-12(17(23)22(6-4-2)18(21)24)19-15(20-16)11-8-9-7-10(11)14-13(9)25-14/h9-11,13-14H,3-8H2,1-2H3,(H,19,20)/t9-,10+,11+,13-,14+/m1/s1", "smiles": "CCCn1c(=O)c2nc([C@H]3C[C@H]4C[C@@H]3[C@@H]3O[C@H]43)[nH]c2n(CCC)c1=O" }, { "compound_id": 2128469, "pref_name": "TINOSTAMUSTINE", "inchikey": "GISXTRIGVCKQBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28Cl2N4O2/c1-24-17-9-8-15(25(12-10-20)13-11-21)14-16(17)22-18(24)6-4-2-3-5-7-19(26)23-27/h8-9,14,27H,2-7,10-13H2,1H3,(H,23,26)", "smiles": "Cn1c(CCCCCCC(=O)NO)nc2cc(N(CCCl)CCCl)ccc21" }, { "compound_id": 2319186, "pref_name": "TETRAPHENYLPORPHINE TETRASULFONIC ACID", "inchikey": "YAVMDSYMZGJNES-LWQDQPMZSA-N", "inchi": "InChI=1S/C44H30N4O12S4/c49-61(50,51)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)62(52,53)54)37-21-23-39(47-37)44(28-7-15-32(16-8-28)64(58,59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)63(55,56)57/h1-24,45-46H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-", "smiles": "O=S(=O)(O)c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc2C=C4)C=C3)cc1" }, { "compound_id": 2125114, "pref_name": "QUININE SULFATE", "inchikey": "ZHNFLHYOFXQIOW-LPYZJUEESA-N", "inchi": "InChI=1S/2C20H24N2O2.H2O4S.2H2O/c2*1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-5(2,3)4;;/h2*3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4);2*1H2/t2*13-,14-,19-,20+;;;/m00.../s1", "smiles": "C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.O.O.O=S(=O)(O)O" }, { "compound_id": 2133615, "pref_name": "XYLOMETAZOLINE HYDROCHLORIDE", "inchikey": "YGWFCQYETHJKNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N2.ClH/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15;/h8-9H,6-7,10H2,1-5H3,(H,17,18);1H", "smiles": "Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1.Cl" }, { "compound_id": 2319889, "pref_name": "TERUTROBAN", "inchikey": "HWEOXFSBSQIWSY-MRXNPFEDSA-N", "inchi": "InChI=1S/C20H22ClNO4S/c1-13-2-3-14-12-16(6-9-19(14)18(13)10-11-20(23)24)22-27(25,26)17-7-4-15(21)5-8-17/h2-5,7-8,16,22H,6,9-12H2,1H3,(H,23,24)/t16-/m1/s1", "smiles": "Cc1ccc2c(c1CCC(=O)O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C2" }, { "compound_id": 2126078, "pref_name": "BRIVANIB ALANINATE", "inchikey": "LTEJRLHKIYCEOX-OCCSQVGLSA-N", "inchi": "InChI=1S/C22H24FN5O4/c1-11-7-15-16(27-11)5-6-17(19(15)23)32-21-20-13(3)18(8-28(20)26-10-25-21)30-9-12(2)31-22(29)14(4)24/h5-8,10,12,14,27H,9,24H2,1-4H3/t12-,14+/m1/s1", "smiles": "Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1" }, { "compound_id": 2124920, "pref_name": "PEMIROLAST POTASSIUM", "inchikey": "NMMVKSMGBDRONO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7N6O.K/c1-6-3-2-4-16-9(6)11-5-7(10(16)17)8-12-14-15-13-8;/h2-5H,1H3;/q-1;+1", "smiles": "Cc1cccn2c(=O)c(-c3nnn[n-]3)cnc12.[K+]" }, { "compound_id": 2123413, "pref_name": "CHLORMEZANONE", "inchikey": "WEQAYVWKMWHEJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3", "smiles": "CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1" }, { "compound_id": 2133255, "pref_name": "TENELIGLIPTIN", "inchikey": "WGRQANOPCQRCME-PMACEKPBSA-N", "inchi": "InChI=1S/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7-12,14-16H2,1H3/t19-,20-/m0/s1", "smiles": "Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1" }, { "compound_id": 2137707, "pref_name": "6-MERCAPTOPURINE", "inchikey": "PWSNXAPZLADYRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-3H,(H,6,7,8,9,10)", "smiles": "S=C1N=CN=C2NC=NC12" }, { "compound_id": 2137716, "pref_name": "INDOLE ACETIC ACID", "inchikey": "HFYQCRQPYYPRAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O4S/c1-13-19(17,18)7-8-2-3-11-10(4-8)9(6-14-11)5-12(15)16/h2-4,6,13-14H,5,7H2,1H3,(H,15,16)", "smiles": "CNS(=O)(=O)Cc1ccc2[nH]cc(CC(=O)O)c2c1" }, { "compound_id": 2320734, "pref_name": "IMAGABALIN", "inchikey": "JXEHXYFSIOYTAH-SFYZADRCSA-N", "inchi": "InChI=1S/C9H19NO2/c1-3-4-7(2)5-8(10)6-9(11)12/h7-8H,3-6,10H2,1-2H3,(H,11,12)/t7-,8+/m1/s1", "smiles": "CCC[C@@H](C)C[C@H](N)CC(=O)O" }, { "compound_id": 2124497, "pref_name": "LIOTHYRONINE SODIUM", "inchikey": "SBXXSUDPJJJJLC-YDALLXLXSA-M", "inchi": "InChI=1S/C15H12I3NO4.Na/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22;/h1-4,6,12,20H,5,19H2,(H,21,22);/q;+1/p-1/t12-;/m0./s1", "smiles": "N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-].[Na+]" }, { "compound_id": 2319936, "pref_name": "THONZONIUM", "inchikey": "IOYZYMQFUSNATM-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H55N4O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30/h19-25H,5-18,26-29H2,1-4H3/q+1", "smiles": "CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1" }, { "compound_id": 2126619, "pref_name": "EPOTHILONE D", "inchikey": "XOZIUKBZLSUILX-GIQCAXHBSA-N", "inchi": "InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11-,18-13+/t17-,19+,22-,23-,25-/m0/s1", "smiles": "C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1" }, { "compound_id": 2322269, "pref_name": "NORETHYNODREL", "inchikey": "ICTXHFFSOAJUMG-SLHNCBLASA-N", "inchi": "InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,16-18,22H,4-12H2,2H3/t16-,17-,18+,19+,20+/m1/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C" }, { "compound_id": 2137876, "pref_name": "3'-HYDROXY-4'-METHOXY-DICLOFENAC", "inchikey": "YALZBLAHGKGDMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13Cl2NO4/c1-22-11-7-9(16)14(13(17)15(11)21)18-10-5-3-2-4-8(10)6-12(19)20/h2-5,7,18,21H,6H2,1H3,(H,19,20)", "smiles": "COc1cc(Cl)c(Nc2ccccc2CC(=O)O)c(Cl)c1O" }, { "compound_id": 2137809, "pref_name": "(R)-N-(4-(2-(2-HYDROXY-2-PHENYLETHYLAMINO)ETHYL)PHENYL)ACETAMIDE HYDROCHLORIDE", "inchikey": "YVLIZWOHLWBCJE-FERBBOLQSA-N", "inchi": "InChI=1S/C18H22N2O2.ClH/c1-14(21)20-17-9-7-15(8-10-17)11-12-19-13-18(22)16-5-3-2-4-6-16;/h2-10,18-19,22H,11-13H2,1H3,(H,20,21);1H/t18-;/m0./s1", "smiles": "CC(=O)Nc1ccc(CCNC[C@H](O)c2ccccc2)cc1.Cl" }, { "compound_id": 2319023, "pref_name": "DAPIPRAZOLE", "inchikey": "RFWZESUMWJKKRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27N5/c1-16-6-2-3-7-17(16)23-14-12-22(13-15-23)11-9-19-21-20-18-8-4-5-10-24(18)19/h2-3,6-7H,4-5,8-15H2,1H3", "smiles": "Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1" }, { "compound_id": 2318877, "pref_name": "CLAMOXYQUIN", "inchikey": "HOFHLRCDGWSLHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24ClN3O/c1-3-21(4-2)10-6-8-19-12-13-11-15(18)14-7-5-9-20-16(14)17(13)22/h5,7,9,11,19,22H,3-4,6,8,10,12H2,1-2H3", "smiles": "CCN(CC)CCCNCc1cc(Cl)c2cccnc2c1O" }, { "compound_id": 2319730, "pref_name": "ESUBERAPROST", "inchikey": "CTPOHARTNNSRSR-NOQAJONNSA-N", "inchi": "InChI=1S/C24H30O5/c1-3-4-7-15(2)19(25)13-12-17-20(26)14-21-23(17)18-10-5-8-16(24(18)29-21)9-6-11-22(27)28/h5,8,10,12-13,15,17,19-21,23,25-26H,6-7,9,11,14H2,1-2H3,(H,27,28)/b13-12+/t15-,17-,19+,20+,21-,23-/m0/s1", "smiles": "CC#CC[C@H](C)[C@H](O)/C=C/[C@@H]1[C@H]2c3cccc(CCCC(=O)O)c3O[C@H]2C[C@H]1O" }, { "compound_id": 2133768, "pref_name": "IDEBENONE", "inchikey": "JGPMMRGNQUBGND-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H30O5/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h20H,4-13H2,1-3H3", "smiles": "COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O" }, { "compound_id": 2128687, "pref_name": "VOLINANSERIN", "inchikey": "HXTGXYRHXAGCFP-OAQYLSRUSA-N", "inchi": "InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3/t21-/m1/s1", "smiles": "COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC" }, { "compound_id": 2123028, "pref_name": "ANISOTROPINE METHYLBROMIDE", "inchikey": "QSFKGMJOKUZAJM-CNKDKAJDSA-M", "inchi": "InChI=1S/C17H32NO2.BrH/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4;/h13-16H,5-12H2,1-4H3;1H/q+1;/p-1/t14-,15+,16+;", "smiles": "CCCC(CCC)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]2(C)C.[Br-]" }, { "compound_id": 2319262, "pref_name": "CAFFEINE, CITRATED", "inchikey": "RCQXSQPPHJPGOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N4O2.C6H8O7/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;7-3(8)1-6(13,5(11)12)2-4(9)10/h4H,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)", "smiles": "Cn1c(=O)c2c(ncn2C)n(C)c1=O.O=C(O)CC(O)(CC(=O)O)C(=O)O" }, { "compound_id": 2138073, "pref_name": "SIMVASTATIN 6'CARBOXYLIC ACID", "inchikey": "XKRMLBJLSDIWTC-AEEZTXMNSA-N", "inchi": "InChI=1S/C25H36O7/c1-5-25(3,4)24(30)32-20-11-16(23(28)29)10-15-7-6-14(2)19(22(15)20)9-8-18-12-17(26)13-21(27)31-18/h6-7,10,14,16-20,22,26H,5,8-9,11-13H2,1-4H3,(H,28,29)/t14-,16-,17+,18+,19-,20-,22-/m0/s1", "smiles": "CCC(C)(C)C(=O)O[C@H]1C[C@@H](C(=O)O)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21" }, { "compound_id": 2128302, "pref_name": "SULTHIAME", "inchikey": "HMHVCUVYZFYAJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O4S2/c11-18(15,16)10-5-3-9(4-6-10)12-7-1-2-8-17(12,13)14/h3-6H,1-2,7-8H2,(H2,11,15,16)", "smiles": "NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1" }, { "compound_id": 2125220, "pref_name": "SELEGILINE HYDROCHLORIDE", "inchikey": "IYETZZCWLLUHIJ-UTONKHPSSA-N", "inchi": "InChI=1S/C13H17N.ClH/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13;/h1,5-9,12H,10-11H2,2-3H3;1H/t12-;/m1./s1", "smiles": "C#CCN(C)[C@H](C)Cc1ccccc1.Cl" }, { "compound_id": 2128049, "pref_name": "RIDAFOROLIMUS", "inchikey": "BUROJSBIWGDYCN-GAUTUEMISA-N", "inchi": "InChI=1S/C53H84NO14P/c1-32-18-14-13-15-19-33(2)44(63-8)30-40-23-21-38(7)53(61,67-40)50(58)51(59)54-25-17-16-20-41(54)52(60)66-45(35(4)28-39-22-24-43(46(29-39)64-9)68-69(11,12)62)31-42(55)34(3)27-37(6)48(57)49(65-10)47(56)36(5)26-32/h13-15,18-19,27,32,34-36,38-41,43-46,48-49,57,61H,16-17,20-26,28-31H2,1-12H3/b15-13+,18-14+,33-19+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1", "smiles": "CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OP(C)(C)=O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C" }, { "compound_id": 2319990, "pref_name": "OXALOACETATE", "inchikey": "KHPXUQMNIQBQEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)", "smiles": "O=C(O)CC(=O)C(=O)O" }, { "compound_id": 2321783, "pref_name": "VEDOTIN", "inchikey": "IEDXPSOJFSVCKU-HOKPPMCLSA-N", "inchi": "InChI=1S/C68H107N11O15/c1-15-43(8)59(51(92-13)38-55(83)78-37-23-27-50(78)61(93-14)44(9)62(85)71-45(10)60(84)47-24-18-16-19-25-47)76(11)66(89)57(41(4)5)75-65(88)58(42(6)7)77(12)68(91)94-39-46-29-31-48(32-30-46)72-63(86)49(26-22-35-70-67(69)90)73-64(87)56(40(2)3)74-52(80)28-20-17-21-36-79-53(81)33-34-54(79)82/h16,18-19,24-25,29-32,40-45,49-51,56-61,84H,15,17,20-23,26-28,33-39H2,1-14H3,(H,71,85)(H,72,86)(H,73,87)(H,74,80)(H,75,88)(H3,69,70,90)/t43-,44+,45+,49-,50-,51+,56-,57-,58-,59-,60+,61+/m0/s1", "smiles": "CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)CCC2=O)C(C)C)cc1)C(C)C" }, { "compound_id": 2123125, "pref_name": "AZLOCILLIN SODIUM", "inchikey": "UVOCNBWUHNCKJM-XFAPPKAWSA-M", "inchi": "InChI=1S/C20H23N5O6S.Na/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30;/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29);/q;+1/p-1/t11-,12-,13+,16-;/m1./s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+]" }, { "compound_id": 2126901, "pref_name": "HALOFUGINONE HYDROBROMIDE", "inchikey": "SJUWEPZBTXEUMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17BrClN3O3.BrH/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14;/h5-6,8,14-15,19,23H,1-4,7H2;1H", "smiles": "Br.O=C(CC1NCCCC1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O" }, { "compound_id": 2123859, "pref_name": "ERGOTAMINE TARTRATE", "inchikey": "CJMJLDQKTOJACI-SEUSHGJOSA-N", "inchi": "InChI=1S/2C33H35N5O5.C4H6O6/c2*1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;5-1(3(7)8)2(6)4(9)10/h2*3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39);1-2,5-6H,(H,7,8)(H,9,10)/t2*21-,25-,26+,27+,32-,33+;/m11./s1", "smiles": "CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21.CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21.O=C(O)C(O)C(O)C(=O)O" }, { "compound_id": 2319897, "pref_name": "REZATOMIDINE", "inchikey": "WQXVKEDUCPMRRI-JTQLQIEISA-N", "inchi": "InChI=1S/C13H16N2S/c1-8-5-4-6-11(9(8)2)10(3)12-7-14-13(16)15-12/h4-7,10H,1-3H3,(H2,14,15,16)/t10-/m0/s1", "smiles": "Cc1cccc([C@H](C)c2c[nH]c(=S)[nH]2)c1C" }, { "compound_id": 2322196, "pref_name": "SER-100", "inchikey": "GJLXVWOMRRWCIB-MERZOTPQSA-N", "inchi": "InChI=1S/C85H141N27O15/c1-52(113)101-61(29-18-46-98-84(94)95)73(117)110-70(49-54-33-37-57(115)38-34-54)82(126)111-69(48-53-31-35-56(114)36-32-53)81(125)109-68(30-19-47-99-85(96)97)80(124)112-71(50-55-51-100-59-21-3-2-20-58(55)59)83(127)108-67(28-10-17-45-92)79(123)107-66(27-9-16-44-91)78(122)106-65(26-8-15-43-90)77(121)105-64(25-7-14-42-89)76(120)104-63(24-6-13-41-88)75(119)103-62(23-5-12-40-87)74(118)102-60(72(93)116)22-4-11-39-86/h2-3,20-21,31-38,51,60-71,100,114-115H,4-19,22-30,39-50,86-92H2,1H3,(H2,93,116)(H,101,113)(H,102,118)(H,103,119)(H,104,120)(H,105,121)(H,106,122)(H,107,123)(H,108,127)(H,109,125)(H,110,117)(H,111,126)(H,112,124)(H4,94,95,98)(H4,96,97,99)/t60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1", "smiles": "CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O" }, { "compound_id": 2320774, "pref_name": "ZIMELDINE HYDROCHLORIDE", "inchikey": "WFUAVXYXJOQWAZ-GVKRCPFFSA-N", "inchi": "InChI=1S/C16H17BrN2.2ClH.H2O/c1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13;;;/h3-10,12H,11H2,1-2H3;2*1H;1H2/b16-9-;;;", "smiles": "CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1.Cl.Cl.O" }, { "compound_id": 2127960, "pref_name": "PYRITINOL", "inchikey": "SIXLXDIJGIWWFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2O4S2/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8-12-4-18-10(2)16(22)14(12)6-20/h3-4,19-22H,5-8H2,1-2H3", "smiles": "Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O" }, { "compound_id": 2138314, "pref_name": "2,3-DIHYDROXYBENZOIC ACID", "inchikey": "GLDQAMYCGOIJDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)", "smiles": "O=C(O)c1cccc(O)c1O" }, { "compound_id": 2138268, "pref_name": "R-6-HYDROXYWARFARIN", "inchikey": "IQWPEJBUOJQPDE-CQSZACIVSA-N", "inchi": "InChI=1S/C19H16O5/c1-11(20)9-14(12-5-3-2-4-6-12)17-18(22)15-10-13(21)7-8-16(15)24-19(17)23/h2-8,10,14,21-22H,9H2,1H3/t14-/m1/s1", "smiles": "CC(=O)C[C@H](c1ccccc1)c1c(O)c2cc(O)ccc2oc1=O" }, { "compound_id": 2127254, "pref_name": "LUCITANIB", "inchikey": "CUDVHEFYRIWYQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H25N3O4/c1-28-25(30)19-5-3-4-16-12-17(6-7-18(16)19)33-22-8-11-29-21-14-24(23(31-2)13-20(21)22)32-15-26(27)9-10-26/h3-8,11-14H,9-10,15,27H2,1-2H3,(H,28,30)", "smiles": "CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12" }, { "compound_id": 2126937, "pref_name": "HYDROMORPHONE", "inchikey": "WVLOADHCBXTIJK-YNHQPCIGSA-N", "inchi": "InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3/t10-,11+,16-,17-/m0/s1", "smiles": "CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5" }, { "compound_id": 2323925, "pref_name": "TILARGININE", "inchikey": "NTNWOCRCBQPEKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)", "smiles": "CNC(=N)NCCCC(N)C(=O)O" }, { "compound_id": 2320545, "pref_name": "ENCENICLINE HYDROCHLORIDE", "inchikey": "OIJYTJGIDVTCFF-ZOWNYOTGSA-N", "inchi": "InChI=1S/C16H17ClN2OS.ClH/c17-12-3-1-2-11-8-14(21-15(11)12)16(20)18-13-9-19-6-4-10(13)5-7-19;/h1-3,8,10,13H,4-7,9H2,(H,18,20);1H/t13-;/m0./s1", "smiles": "Cl.O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(Cl)c2s1" }, { "compound_id": 2126750, "pref_name": "FLUPHENAZINE", "inchikey": "PLDUPXSUYLZYBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2", "smiles": "OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1" }, { "compound_id": 2320234, "pref_name": "AZLOCILLIN", "inchikey": "JTWOMNBEOCYFNV-NFFDBFGFSA-N", "inchi": "InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/t11-,12-,13+,16-/m1/s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O" }, { "compound_id": 2322267, "pref_name": "SULFALENE", "inchikey": "KXRZBTAEDBELFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N4O3S/c1-18-11-10(13-6-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)", "smiles": "COc1nccnc1NS(=O)(=O)c1ccc(N)cc1" }, { "compound_id": 2127848, "pref_name": "PIRACETAM", "inchikey": "GMZVRMREEHBGGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10N2O2/c7-5(9)4-8-3-1-2-6(8)10/h1-4H2,(H2,7,9)", "smiles": "NC(=O)CN1CCCC1=O" }, { "compound_id": 2126556, "pref_name": "ELECLAZINE", "inchikey": "YNUAEEJQYHYLMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16F3N3O3/c22-21(23,24)30-16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(28)27(10-11-29-18)13-19-25-8-1-9-26-19/h1-9,12H,10-11,13H2", "smiles": "O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1" }, { "compound_id": 2124505, "pref_name": "LODOXAMIDE TROMETHAMINE", "inchikey": "JJOFNSLZHKIJEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H6ClN3O6.2C4H11NO3/c12-7-5(14-8(16)10(18)19)1-4(3-13)2-6(7)15-9(17)11(20)21;2*5-4(1-6,2-7)3-8/h1-2H,(H,14,16)(H,15,17)(H,18,19)(H,20,21);2*6-8H,1-3,5H2", "smiles": "N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1.NC(CO)(CO)CO.NC(CO)(CO)CO" }, { "compound_id": 2122836, "pref_name": "ACETAMINOPHEN", "inchikey": "RZVAJINKPMORJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)", "smiles": "CC(=O)Nc1ccc(O)cc1" }, { "compound_id": 2124455, "pref_name": "LEUPROLIDE ACETATE", "inchikey": "RGLRXNKKBLIBQS-XNHQSDQCSA-N", "inchi": "InChI=1S/C59H84N16O12.C2H4O2/c1-6-63-57(86)48-14-10-22-75(48)58(87)41(13-9-21-64-59(60)61)68-51(80)42(23-32(2)3)69-52(81)43(24-33(4)5)70-53(82)44(25-34-15-17-37(77)18-16-34)71-56(85)47(30-76)74-54(83)45(26-35-28-65-39-12-8-7-11-38(35)39)72-55(84)46(27-36-29-62-31-66-36)73-50(79)40-19-20-49(78)67-40;1-2(3)4/h7-8,11-12,15-18,28-29,31-33,40-48,65,76-77H,6,9-10,13-14,19-27,30H2,1-5H3,(H,62,66)(H,63,86)(H,67,78)(H,68,80)(H,69,81)(H,70,82)(H,71,85)(H,72,84)(H,73,79)(H,74,83)(H4,60,61,64);1H3,(H,3,4)/t40-,41-,42-,43+,44-,45-,46-,47-,48-;/m0./s1", "smiles": "CC(=O)O.CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1" }, { "compound_id": 2318829, "pref_name": "FLUOROFURANYLNORPROGESTERONE", "inchikey": "VJKRBRUNEOHPBS-BUPULCDWSA-N", "inchi": "InChI=1S/C25H29FO5/c1-24-9-8-17-16-7-5-15(27)11-14(16)4-6-18(17)19(24)12-22-25(24,21(28)13-26)31-23(30-22)20-3-2-10-29-20/h2-3,10-11,16-19,22-23H,4-9,12-13H2,1H3/t16-,17+,18+,19-,22+,23+,24-,25+/m0/s1", "smiles": "C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1C[C@H]1O[C@@H](c3ccco3)O[C@]12C(=O)CF" }, { "compound_id": 2125261, "pref_name": "SODIUM LACTATE", "inchikey": "NGSFWBMYFKHRBD-UHFFFAOYSA-M", "inchi": "InChI=1S/C3H6O3.Na/c1-2(4)3(5)6;/h2,4H,1H3,(H,5,6);/q;+1/p-1", "smiles": "CC(O)C(=O)[O-].[Na+]" }, { "compound_id": 2319291, "pref_name": "SARIZOTAN HYDROCHLORIDE", "inchikey": "QDLVYMYXOLGZOD-ZMBIFBSDSA-N", "inchi": "InChI=1S/C22H21FN2O.ClH/c23-20-8-5-17(6-9-20)19-11-16(12-24-14-19)13-25-15-21-10-7-18-3-1-2-4-22(18)26-21;/h1-6,8-9,11-12,14,21,25H,7,10,13,15H2;1H/t21-;/m1./s1", "smiles": "Cl.Fc1ccc(-c2cncc(CNC[C@H]3CCc4ccccc4O3)c2)cc1" }, { "compound_id": 2321721, "pref_name": "CE-326597", "inchikey": "UBNMGTSDHSQBEL-PMERELPUSA-N", "inchi": "InChI=1S/C37H34N6O2/c1-25(2)41(23-26-13-5-3-6-14-26)34(44)24-42-32-19-11-12-20-33(32)43-35(27-15-7-4-8-16-27)39-40-36(43)30(37(42)45)21-28-22-38-31-18-10-9-17-29(28)31/h3-20,22,25,30,38H,21,23-24H2,1-2H3/t30-/m0/s1", "smiles": "CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21" }, { "compound_id": 2125981, "pref_name": "BIFEPRUNOX", "inchikey": "CYGODHVAJQTCBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23N3O2/c28-24-25-21-10-5-11-22(23(21)29-24)27-14-12-26(13-15-27)17-18-6-4-9-20(16-18)19-7-2-1-3-8-19/h1-11,16H,12-15,17H2,(H,25,28)", "smiles": "O=c1[nH]c2cccc(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)c2o1" }, { "compound_id": 2324030, "pref_name": "IOBENGUANE", "inchikey": "PDWUPXJEEYOOTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10IN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)", "smiles": "N=C(N)NCc1cccc(I)c1" }, { "compound_id": 2125565, "pref_name": "URIDINE TRIACETATE", "inchikey": "AUFUWRKPQLGTGF-FMKGYKFTSA-N", "inchi": "InChI=1S/C15H18N2O9/c1-7(18)23-6-10-12(24-8(2)19)13(25-9(3)20)14(26-10)17-5-4-11(21)16-15(17)22/h4-5,10,12-14H,6H2,1-3H3,(H,16,21,22)/t10-,12-,13-,14-/m1/s1", "smiles": "CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O" }, { "compound_id": 2128139, "pref_name": "SATOREOTIDE TETRAXETAN", "inchikey": "ZJZDXGQUNVNYQP-MXEXKMKYSA-N", "inchi": "InChI=1S/C74H98ClN19O21S2/c1-41(95)63-72(113)87-57(70(111)83-51(64(77)105)30-45-11-19-49(96)20-12-45)40-117-116-39-56(86-67(108)52(31-42-5-13-46(75)14-6-42)81-59(98)35-91-22-24-92(36-60(99)100)26-28-94(38-62(103)104)29-27-93(25-23-91)37-61(101)102)71(112)85-54(33-43-7-15-47(16-8-43)79-66(107)55-34-58(97)89-74(115)88-55)69(110)84-53(32-44-9-17-48(18-10-44)80-73(78)114)68(109)82-50(65(106)90-63)4-2-3-21-76/h5-20,41,50-57,63,95-96H,2-4,21-40,76H2,1H3,(H2,77,105)(H,79,107)(H,81,98)(H,82,109)(H,83,111)(H,84,110)(H,85,112)(H,86,108)(H,87,113)(H,90,106)(H,99,100)(H,101,102)(H,103,104)(H3,78,80,114)(H2,88,89,97,115)/t41-,50+,51-,52+,53-,54+,55+,56-,57+,63+/m1/s1", "smiles": "C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](Cc2ccc(NC(=O)[C@@H]3CC(=O)NC(=O)N3)cc2)NC(=O)[C@H](NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)NC1=O" }, { "compound_id": 2125980, "pref_name": "BICTEGRAVIR", "inchikey": "SOLUWJRYJLAZCX-LYOVBCGYSA-N", "inchi": "InChI=1S/C21H18F3N3O5/c22-9-3-14(23)12(15(24)4-9)6-25-20(30)13-7-26-8-16-27(10-1-2-11(5-10)32-16)21(31)17(26)19(29)18(13)28/h3-4,7,10-11,16,29H,1-2,5-6,8H2,(H,25,30)/t10-,11+,16+/m0/s1", "smiles": "O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2" }, { "compound_id": 2319020, "pref_name": "UREA C 14", "inchikey": "XSQUKJJJFZCRTK-NJFSPNSNSA-N", "inchi": "InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)/i1+2", "smiles": "N[14C](N)=O" }, { "compound_id": 2137805, "pref_name": "2-EN(E) VALPROIC ACID", "inchikey": "ZKNJEOBYOLUGKJ-FNORWQNLSA-N", "inchi": "InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h5H,3-4,6H2,1-2H3,(H,9,10)/b7-5+", "smiles": "CC/C=C(\\CCC)C(=O)O" }, { "compound_id": 2124091, "pref_name": "GATIFLOXACIN", "inchikey": "XUBOMFCQGDBHNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)", "smiles": "COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12" }, { "compound_id": 2322297, "pref_name": "CP-724714", "inchikey": "LLVZBTWPGQVVLW-SNAWJCMRSA-N", "inchi": "InChI=1S/C27H27N5O3/c1-18-13-21(8-11-25(18)35-22-9-6-19(2)29-15-22)32-27-23-14-20(7-10-24(23)30-17-31-27)5-4-12-28-26(33)16-34-3/h4-11,13-15,17H,12,16H2,1-3H3,(H,28,33)(H,30,31,32)/b5-4+", "smiles": "COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1" }, { "compound_id": 2322213, "pref_name": "CILASTATIN SODIUM", "inchikey": "QXPBTTUOVWMPJN-QBNHLFMHSA-M", "inchi": "InChI=1S/C16H26N2O5S.Na/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21;/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23);/q;+1/p-1/b12-6-;/t10-,11+;/m1./s1", "smiles": "CC1(C)C[C@@H]1C(=O)N/C(=C\\CCCCSC[C@H](N)C(=O)O)C(=O)[O-].[Na+]" }, { "compound_id": 2137618, "pref_name": "MELAMINE", "inchikey": "JDSHMPZPIAZGSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)", "smiles": "Nc1nc(N)nc(N)n1" }, { "compound_id": 2320482, "pref_name": "5-METHYL-2'-FLUOROARAURACIL", "inchikey": "GBBJCSTXCAQSSJ-JVZYCSMKSA-N", "inchi": "InChI=1S/C10H13FN2O5/c1-4-2-13(10(17)12-8(4)16)9-6(11)7(15)5(3-14)18-9/h2,5-7,9,14-15H,3H2,1H3,(H,12,16,17)/t5-,6+,7-,9-/m1/s1", "smiles": "Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O" }, { "compound_id": 2125203, "pref_name": "SAQUINAVIR MESYLATE", "inchikey": "IRHXGOXEBNJUSN-YOXDLBRISA-N", "inchi": "InChI=1S/C38H50N6O5.CH4O3S/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29;1-5(2,3)4/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49);1H3,(H,2,3,4)/t26-,27+,30-,31-,32-,33+;/m0./s1", "smiles": "CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1.CS(=O)(=O)O" }, { "compound_id": 2137884, "pref_name": "UNNAMED METABOLITE", "inchikey": "YYZDNTNEFQUACB-XKNZTYMWSA-N", "inchi": "InChI=1S/C25H25N3O10S/c1-27-15-9-12(29)4-7-14(15)26-17(27)10-37-13-5-2-11(3-6-13)8-16-22(33)28(25(36)39-16)23-20(32)18(30)19(31)21(38-23)24(34)35/h2-7,9,16,18-21,23,29-32H,8,10H2,1H3,(H,34,35)/t16?,18-,19-,20+,21-,23+/m0/s1", "smiles": "Cn1c(COc2ccc(CC3SC(=O)N([C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C3=O)cc2)nc2ccc(O)cc21" }, { "compound_id": 2321050, "pref_name": "GSK2256294", "inchikey": "LQHDJQIMETZMPH-ZBFHGGJFSA-N", "inchi": "InChI=1S/C21H24F3N7O/c1-12-28-19(26-2)31-20(29-12)30-16-5-3-4-14(9-16)18(32)27-11-15-7-6-13(10-25)8-17(15)21(22,23)24/h6-8,14,16H,3-5,9,11H2,1-2H3,(H,27,32)(H2,26,28,29,30,31)/t14-,16+/m1/s1", "smiles": "CNc1nc(C)nc(N[C@H]2CCC[C@@H](C(=O)NCc3ccc(C#N)cc3C(F)(F)F)C2)n1" }, { "compound_id": 2124880, "pref_name": "PALIPERIDONE", "inchikey": "PMXMIIMHBWHSKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3", "smiles": "Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O" }, { "compound_id": 2124447, "pref_name": "LENALIDOMIDE", "inchikey": "GOTYRUGSSMKFNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18)", "smiles": "Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O" }, { "compound_id": 2128250, "pref_name": "SOLITHROMYCIN", "inchikey": "QHOXYVNRQLJLAO-FDCTVVDYSA-N", "inchi": "InChI=1S/C42H63FN6O10/c1-11-32-42(7)35(49(39(54)59-42)18-13-12-17-48-23-29(45-46-48)27-15-14-16-28(44)20-27)26(4)33(50)24(2)21-40(5,55-10)22-31(36(52)41(6,43)38(53)58-32)57-37-34(51)30(47(8)9)19-25(3)56-37/h14-16,20,23-26,30-32,34-35,37,51H,11-13,17-19,21-22,44H2,1-10H3/t24-,25-,26+,30+,31-,32-,34-,35-,37+,40-,41+,42-/m1/s1", "smiles": "CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)C[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C" }, { "compound_id": 2320261, "pref_name": "DAROTROPIUM", "inchikey": "BKLAJZNVMHLXAP-QYEXWFEISA-N", "inchi": "InChI=1S/C24H29N2/c1-26(2)22-13-14-23(26)16-19(15-22)17-24(18-25,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,19,22-23H,13-17H2,1-2H3/q+1/t19-,22+,23-", "smiles": "C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2" }, { "compound_id": 2138147, "pref_name": "4-HYDROXYALPRAZOLAM", "inchikey": "CEYGCFLPQFNPST-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClN4O/c1-10-20-21-16-17(23)19-15(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)22(10)16/h2-9,17,23H,1H3", "smiles": "Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2O" }, { "compound_id": 2321760, "pref_name": "SODIUM IODIDE I 131", "inchikey": "FVAUCKIRQBBSSJ-LAIFMVDKSA-M", "inchi": "InChI=1S/HI.Na/h1H;/q;+1/p-1/i1+4;", "smiles": "[131I-].[Na+]" }, { "compound_id": 2127323, "pref_name": "MENATETRENONE", "inchikey": "DKHGMERMDICWDU-GHDNBGIDSA-N", "inchi": "InChI=1S/C31H40O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20+", "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O" }, { "compound_id": 2319055, "pref_name": "MODIPAFANT", "inchikey": "ODRYSCQFUGFOSU-SSEXGKCCSA-N", "inchi": "InChI=1S/C34H29ClN6O3/c1-4-44-34(43)31-30(24-9-5-6-10-25(24)35)29(33(42)40-28-11-7-8-17-37-28)20(2)38-32(31)22-12-14-23(15-13-22)41-21(3)39-26-19-36-18-16-27(26)41/h5-19,30,38H,4H2,1-3H3,(H,37,40,42)/t30-/m1/s1", "smiles": "CCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)NC(C)=C(C(=O)Nc2ccccn2)[C@H]1c1ccccc1Cl" }, { "compound_id": 2123866, "pref_name": "ERYTHROMYCIN", "inchikey": "ULGZDMOVFRHVEP-RWJQBGPGSA-N", "inchi": "InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1", "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O" }, { "compound_id": 2324185, "pref_name": "CIPROFLOXACIN HYDROCHLORIDE", "inchikey": "DIOIOSKKIYDRIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18FN3O3.ClH/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24;/h7-10,19H,1-6H2,(H,23,24);1H", "smiles": "Cl.O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O" }, { "compound_id": 2124228, "pref_name": "HYDROXYSTILBAMIDINE ISETHIONATE", "inchikey": "XVTQTNAKZYLTNZ-HFPMQDOPSA-N", "inchi": "InChI=1S/C16H16N4O.2C2H6O4S/c17-15(18)12-5-2-10(3-6-12)1-4-11-7-8-13(16(19)20)9-14(11)21;2*3-1-2-7(4,5)6/h1-9,21H,(H3,17,18)(H3,19,20);2*3H,1-2H2,(H,4,5,6)/b4-1+;;", "smiles": "N=C(N)c1ccc(/C=C/c2ccc(C(=N)N)cc2O)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO" }, { "compound_id": 2319412, "pref_name": "ACENEURAMIC ACID", "inchikey": "KBGAYAKRZNYFFG-BOHATCBPSA-N", "inchi": "InChI=1S/C11H19NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21)/t5-,7+,8+,9+,10+/m0/s1", "smiles": "CC(=O)N[C@H]([C@@H](O)CC(=O)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO" }, { "compound_id": 2124035, "pref_name": "FLURBIPROFEN SODIUM", "inchikey": "AUAGTGKMTMVIKN-UHFFFAOYSA-M", "inchi": "InChI=1S/C15H13FO2.Na/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11;/h2-10H,1H3,(H,17,18);/q;+1/p-1", "smiles": "CC(C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1.[Na+]" }, { "compound_id": 2126135, "pref_name": "CAPREOMYCIN", "inchikey": "VCOPTHOUUNAYKQ-DAOVIKHBSA-N", "inchi": "InChI=1S/C25H44N14O8.C25H44N14O7/c26-4-1-2-11(27)6-17(41)32-8-14-20(43)35-15(9-34-25(30)47)21(44)39-18(13-3-5-31-24(29)38-13)23(46)33-7-12(28)19(42)37-16(10-40)22(45)36-14;1-11-19(41)36-15(9-32-17(40)7-12(27)3-2-5-26)21(43)37-16(10-34-25(30)46)22(44)39-18(14-4-6-31-24(29)38-14)23(45)33-8-13(28)20(42)35-11/h9,11-14,16,18,40H,1-8,10,26-28H2,(H,32,41)(H,33,46)(H,35,43)(H,36,45)(H,37,42)(H,39,44)(H3,29,31,38)(H3,30,34,47);10-15,18H,2-9,26-28H2,1H3,(H,32,40)(H,33,45)(H,35,42)(H,36,41)(H,37,43)(H,39,44)(H3,29,31,38)(H3,30,34,46)/b15-9-;16-10-/t11?,12-,13?,14-,16-,18-;11-,12?,13-,14?,15-,18-/m00/s1", "smiles": "C[C@@H]1NC(=O)[C@@H](N)CNC(=O)[C@H](C2CCNC(=N)N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CNC(=O)CC(N)CCCN)NC1=O.N=C1NCCC([C@@H]2NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CNC(=O)CC(N)CCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CNC2=O)N1" }, { "compound_id": 2123260, "pref_name": "BUTABARBITAL SODIUM", "inchikey": "QORQZMBCPRBCAB-UHFFFAOYSA-M", "inchi": "InChI=1S/C10H16N2O3.Na/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14;/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15);/q;+1/p-1", "smiles": "CCC(C)C1(CC)C(=O)[N-]C(=O)NC1=O.[Na+]" }, { "compound_id": 2125624, "pref_name": "ZINC ACETATE", "inchikey": "DJWUNCQRNNEAKC-UHFFFAOYSA-L", "inchi": "InChI=1S/2C2H4O2.Zn/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2", "smiles": "CC(=O)[O-].CC(=O)[O-].[Zn+2]" }, { "compound_id": 2320351, "pref_name": "BLEOMYCIN A6", "inchikey": "FOUFFVYWFNBHHH-YNGSZULRSA-N", "inchi": "InChI=1S/C60H96N20O21S2/c1-25-38(77-51(80-49(25)64)30(17-36(63)84)72-18-29(62)50(65)90)55(94)79-40(46(31-19-69-24-73-31)99-59-48(44(88)42(86)34(20-81)98-59)100-58-45(89)47(101-60(66)96)43(87)35(21-82)97-58)56(95)74-27(3)41(85)26(2)52(91)78-39(28(4)83)54(93)71-16-9-37-75-33(23-102-37)57-76-32(22-103-57)53(92)70-15-8-14-68-12-6-5-11-67-13-7-10-61/h19,22-24,26-30,34-35,39-48,58-59,67-68,72,81-83,85-89H,5-18,20-21,61-62H2,1-4H3,(H2,63,84)(H2,65,90)(H2,66,96)(H,69,73)(H,70,92)(H,71,93)(H,74,95)(H,78,91)(H,79,94)(H2,64,77,80)/t26-,27+,28+,29-,30-,34-,35+,39-,40-,41-,42+,43+,44-,45-,46-,47-,48-,58+,59-/m0/s1", "smiles": "Cc1c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCc1nc(-c2nc(C(=O)NCCCNCCCCNCCCN)cs2)cs1)[C@@H](C)O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1" }, { "compound_id": 2127613, "pref_name": "OMECAMTIV MECARBIL", "inchikey": "RFUBTTPMWSKEIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24FN5O3/c1-14-6-7-16(12-22-14)23-19(27)24-17-5-3-4-15(18(17)21)13-25-8-10-26(11-9-25)20(28)29-2/h3-7,12H,8-11,13H2,1-2H3,(H2,23,24,27)", "smiles": "COC(=O)N1CCN(Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F)CC1" }, { "compound_id": 2318670, "pref_name": "ATILMOTIN", "inchikey": "DUQRILZXKXSRIY-RUBJUKRASA-N", "inchi": "InChI=1S/C86H134N20O19/c1-13-51(8)71(103-81(121)65-30-23-41-105(65)85(125)70(50(6)7)102-82(122)66(106(10,11)12)46-54-26-18-15-19-27-54)83(123)101-64(44-53-24-16-14-17-25-53)80(120)104-72(52(9)107)84(124)100-63(45-55-31-33-56(108)34-32-55)74(114)93-47-68(110)94-59(36-38-69(111)112)76(116)99-62(43-49(4)5)79(119)97-60(35-37-67(88)109)77(117)96-58(29-22-40-92-86(90)91)75(115)98-61(42-48(2)3)78(118)95-57(73(89)113)28-20-21-39-87/h14-19,24-27,31-34,48-52,57-66,70-72,107H,13,20-23,28-30,35-47,87H2,1-12H3,(H21-,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124)/t51-,52+,57-,58+,59-,60-,61-,62-,63-,64-,65-,66-,70-,71-,72-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)[N+](C)(C)C)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O" }, { "compound_id": 2137685, "pref_name": "LACTONE DERIVATIVE", "inchikey": "NZHFIISQXLFKEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N2O6/c1-8-12(15(19)23-2)13(14-10(17-8)7-24-16(14)20)9-5-3-4-6-11(9)18(21)22/h3-6H,7H2,1-2H3", "smiles": "COC(=O)c1c(C)nc2c(c1-c1ccccc1[N+](=O)[O-])C(=O)OC2" }, { "compound_id": 2320151, "pref_name": "PHENYLBUTANOIC ACID", "inchikey": "OBKXEAXTFZPCHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)", "smiles": "O=C(O)CCCc1ccccc1" }, { "compound_id": 2126627, "pref_name": "ERIBULIN", "inchikey": "UFNVPOGXISZXJD-JBQZKEIOSA-N", "inchi": "InChI=1S/C40H59NO11/c1-19-11-24-5-7-28-20(2)12-26(45-28)9-10-40-17-33-36(51-40)37-38(50-33)39(52-40)35-29(49-37)8-6-25(47-35)13-22(42)14-27-31(16-30(46-24)21(19)3)48-32(34(27)44-4)15-23(43)18-41/h19,23-39,43H,2-3,5-18,41H2,1,4H3/t19-,23+,24+,25-,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39+,40+/m1/s1", "smiles": "C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](C[C@H](O)CN)[C@@H]3OC" }, { "compound_id": 2320588, "pref_name": "PYROGALLOL", "inchikey": "WQGWDDDVZFFDIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H", "smiles": "Oc1cccc(O)c1O" }, { "compound_id": 2324808, "pref_name": "IDH305", "inchikey": "DCGDPJCUIKLTDU-QWQRMKEZSA-N", "inchi": "InChI=1S/C23H22F4N6O2/c1-12-8-17(30-10-16(12)15-4-6-28-19(9-15)23(25,26)27)14(3)31-21-29-7-5-20(32-21)33-18(13(2)24)11-35-22(33)34/h4-10,13-14,18H,11H2,1-3H3,(H,29,31,32)/t13-,14+,18-/m1/s1", "smiles": "Cc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@@H](C)F)n2)ncc1-c1ccnc(C(F)(F)F)c1" }, { "compound_id": 2123365, "pref_name": "CEFTAZIDIME", "inchikey": "ORFOPKXBNMVMKC-DWVKKRMSSA-N", "inchi": "InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/b26-13-/t14-,18-/m1/s1", "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O" }, { "compound_id": 2318883, "pref_name": "XL-228", "inchikey": "ALKJNCZNEOTEMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H31N9O/c1-14(2)17-10-16(32-29-17)13-23-22-25-19(24-20-11-18(27-28-20)15-4-5-15)12-21(26-22)31-8-6-30(3)7-9-31/h10-12,14-15H,4-9,13H2,1-3H3,(H3,23,24,25,26,27,28)", "smiles": "CC(C)c1cc(CNc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CCN(C)CC3)n2)on1" }, { "compound_id": 2127273, "pref_name": "MACIMORELIN", "inchikey": "UJVDJAPJQWZRFR-DHIUTWEWSA-N", "inchi": "InChI=1S/C26H30N6O3/c1-26(2,27)25(35)31-22(11-16-13-28-20-9-5-3-7-18(16)20)24(34)32-23(30-15-33)12-17-14-29-21-10-6-4-8-19(17)21/h3-10,13-15,22-23,28-29H,11-12,27H2,1-2H3,(H,30,33)(H,31,35)(H,32,34)/t22-,23-/m1/s1", "smiles": "CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC=O" }, { "compound_id": 2128251, "pref_name": "SOMAPACITAN", "inchikey": "NAKSIOUBFDBTSW-ITMZJIMRSA-N", "inchi": "InChI=1S/C55H97N13O19S2/c1-40(18-13-11-9-7-5-3-2-4-6-8-10-12-14-20-45-64-67-68-65-45)66-89(82,83)35-17-21-46(69)59-27-29-84-32-34-87-37-50(73)63-44(55(80)81)23-25-48(71)62-43(54(78)79)22-24-47(70)60-28-30-85-31-33-86-36-49(72)61-42(52(57)75)19-15-16-26-58-51(74)39-88-38-41(56)53(76)77/h41-44,66H,1-39,56H2,(H2,57,75)(H,58,74)(H,59,69)(H,60,70)(H,61,72)(H,62,71)(H,63,73)(H,76,77)(H,78,79)(H,80,81)(H,64,65,67,68)/t41-,42-,43-,44-/m0/s1", "smiles": "C=C(CCCCCCCCCCCCCCCc1nnn[nH]1)NS(=O)(=O)CCCC(=O)NCCOCCOCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)CSC[C@H](N)C(=O)O)C(N)=O)C(=O)O)C(=O)O" }, { "compound_id": 2318843, "pref_name": "CLOMACRAN PHOSPHATE", "inchikey": "SKKDWRIEPIZVOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21ClN2.H3O4P/c1-21(2)11-5-7-14-15-6-3-4-8-17(15)20-18-10-9-13(19)12-16(14)18;1-5(2,3)4/h3-4,6,8-10,12,14,20H,5,7,11H2,1-2H3;(H3,1,2,3,4)", "smiles": "CN(C)CCCC1c2ccccc2Nc2ccc(Cl)cc21.O=P(O)(O)O" }, { "compound_id": 2320797, "pref_name": "DIFENOXIN", "inchikey": "UFIVBRCCIRTJTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H28N2O2/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23/h1-15H,16-21H2,(H,31,32)", "smiles": "N#CC(CCN1CCC(C(=O)O)(c2ccccc2)CC1)(c1ccccc1)c1ccccc1" }, { "compound_id": 2128582, "pref_name": "UBENIMEX", "inchikey": "VGGGPCQERPFHOB-RDBSUJKOSA-N", "inchi": "InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1", "smiles": "CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O" }, { "compound_id": 2126451, "pref_name": "DEXRAZOXANE", "inchikey": "BMKDZUISNHGIBY-ZETCQYMHSA-N", "inchi": "InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/t7-/m0/s1", "smiles": "C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1" }, { "compound_id": 2126265, "pref_name": "CISAPRIDE", "inchikey": "DCSUBABJRXZOMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)", "smiles": "COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC" }, { "compound_id": 2321349, "pref_name": "AMMONIA SOLUTION, STRONG", "inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N", "inchi": "InChI=1S/H3N/h1H3", "smiles": "N" }, { "compound_id": 2320405, "pref_name": "PROXYPHYLLINE", "inchikey": "KYHQZNGJUGFTGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N4O3/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h5-6,15H,4H2,1-3H3", "smiles": "CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C" }, { "compound_id": 2125632, "pref_name": "ZOLPIDEM TARTRATE", "inchikey": "NYVVVBWEVRSKIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N3O.C4H6O6/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19;5-1(3(7)8)2(6)4(9)10/h5-10,12H,11H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)", "smiles": "Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.O=C(O)C(O)C(O)C(=O)O" }, { "compound_id": 2138129, "pref_name": "2-CHLOROPHENYL-4-HYDROXYPHENYL-PHENYLMETHANE", "inchikey": "QWIPNXUZCLOEBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15ClO/c20-18-9-5-4-8-17(18)19(14-6-2-1-3-7-14)15-10-12-16(21)13-11-15/h1-13,19,21H", "smiles": "Oc1ccc(C(c2ccccc2)c2ccccc2Cl)cc1" }, { "compound_id": 2320323, "pref_name": "IODAMIDE", "inchikey": "VVDGWALACJEJKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11I3N2O4/c1-4(18)16-3-6-8(13)7(12(20)21)10(15)11(9(6)14)17-5(2)19/h3H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)", "smiles": "CC(=O)NCc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I" }, { "compound_id": 2123594, "pref_name": "DARIFENACIN HYDROBROMIDE", "inchikey": "UQAVIASOPREUIT-VQIWEWKSSA-N", "inchi": "InChI=1S/C28H30N2O2.BrH/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26;/h1-12,19,25H,13-18,20H2,(H2,29,31);1H/t25-;/m1./s1", "smiles": "Br.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1" }, { "compound_id": 2322342, "pref_name": "PALOSURAN", "inchikey": "WYJCYXOCHXWTHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H30N4O2/c1-19-17-23(21-9-5-6-10-22(21)27-19)28-24(30)26-13-16-29-14-11-25(31,12-15-29)18-20-7-3-2-4-8-20/h2-10,17,31H,11-16,18H2,1H3,(H2,26,27,28,30)", "smiles": "Cc1cc(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c2ccccc2n1" }, { "compound_id": 2125537, "pref_name": "TRIMETREXATE GLUCURONATE", "inchikey": "DQOGWKZQQBYYMW-LQGIGNHCSA-N", "inchi": "InChI=1S/C19H23N5O3.C6H10O7/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3;7-1-2(8)4(5(10)11)13-6(12)3(1)9/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24);1-4,6-9,12H,(H,10,11)/t;1-,2-,3+,4-,6-/m.0/s1", "smiles": "COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O" }, { "compound_id": 2126651, "pref_name": "ETHAMBUTOL", "inchikey": "AEUTYOVWOVBAKS-UWVGGRQHSA-N", "inchi": "InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1", "smiles": "CC[C@@H](CO)NCCN[C@@H](CC)CO" }, { "compound_id": 2137897, "pref_name": "ACROLEIN", "inchikey": "HGINCPLSRVDWNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2", "smiles": "C=CC=O" }, { "compound_id": 2323810, "pref_name": "TRANYLCYPROMINE SULFATE", "inchikey": "BKPRVQDIOGQWTG-ICOOEGOYSA-N", "inchi": "InChI=1S/2C9H11N.H2O4S/c2*10-9-6-8(9)7-4-2-1-3-5-7;1-5(2,3)4/h2*1-5,8-9H,6,10H2;(H2,1,2,3,4)/t2*8-,9+;/m10./s1", "smiles": "N[C@@H]1C[C@H]1c1ccccc1.N[C@H]1C[C@@H]1c1ccccc1.O=S(=O)(O)O" }, { "compound_id": 2324111, "pref_name": "APIXABAN", "inchikey": "QNZCBYKSOIHPEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32)", "smiles": "COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1" }, { "compound_id": 2324524, "pref_name": "GSK2879552", "inchikey": "LRULVYSBRWUVGR-FCHUYYIVSA-N", "inchi": "InChI=1S/C23H28N2O2/c26-23(27)20-8-6-18(7-9-20)16-25-12-10-17(11-13-25)15-24-22-14-21(22)19-4-2-1-3-5-19/h1-9,17,21-22,24H,10-16H2,(H,26,27)/t21-,22+/m0/s1", "smiles": "O=C(O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1" }, { "compound_id": 2127988, "pref_name": "RADIPRODIL", "inchikey": "GKGRZLGAQZPEHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20FN3O4/c22-15-3-1-13(2-4-15)11-14-7-9-25(10-8-14)20(27)19(26)23-16-5-6-17-18(12-16)29-21(28)24-17/h1-6,12,14H,7-11H2,(H,23,26)(H,24,28)", "smiles": "O=C(Nc1ccc2[nH]c(=O)oc2c1)C(=O)N1CCC(Cc2ccc(F)cc2)CC1" }, { "compound_id": 2128118, "pref_name": "SALSALATE", "inchikey": "WVYADZUPLLSGPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O5/c15-11-7-3-1-5-9(11)14(18)19-12-8-4-2-6-10(12)13(16)17/h1-8,15H,(H,16,17)", "smiles": "O=C(Oc1ccccc1C(=O)O)c1ccccc1O" }, { "compound_id": 2321091, "pref_name": "ALUMINUM CHLORIDE", "inchikey": "VSCWAEJMTAWNJL-UHFFFAOYSA-K", "inchi": "InChI=1S/Al.3ClH/h;3*1H/q+3;;;/p-3", "smiles": "Cl[Al](Cl)Cl" }, { "compound_id": 2127851, "pref_name": "PIRIBEDIL", "inchikey": "OQDPVLVUJFGPGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N4O2/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14/h1-5,10H,6-9,11-12H2", "smiles": "c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1" }, { "compound_id": 2323898, "pref_name": "TOLIMIDONE", "inchikey": "HJQILFPVRNHTIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N2O2/c1-8-3-2-4-9(5-8)15-10-6-12-11(14)13-7-10/h2-7H,1H3,(H,12,13,14)", "smiles": "Cc1cccc(Oc2cnc(O)nc2)c1" }, { "compound_id": 2320191, "pref_name": "PIPERIDOLATE", "inchikey": "KTHVBAZBLKXIHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25NO2/c1-2-22-15-9-14-19(16-22)24-21(23)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-20H,2,9,14-16H2,1H3", "smiles": "CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1" }, { "compound_id": 2318561, "pref_name": "MEPHENESIN", "inchikey": "JWDYCNIAQWPBHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O3/c1-8-4-2-3-5-10(8)13-7-9(12)6-11/h2-5,9,11-12H,6-7H2,1H3", "smiles": "Cc1ccccc1OCC(O)CO" }, { "compound_id": 2137752, "pref_name": "MONO-N-DEALKYLATED METABOLITE", "inchikey": "UWNSWIXIVDMCHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23N3O/c1-14(2)20-13-11-18(17(19)22,15-8-4-3-5-9-15)16-10-6-7-12-21-16/h3-10,12,14,20H,11,13H2,1-2H3,(H2,19,22)", "smiles": "CC(C)NCCC(C(N)=O)(c1ccccc1)c1ccccn1" }, { "compound_id": 2125317, "pref_name": "SULFACETAMIDE SODIUM", "inchikey": "IHCDKJZZFOUARO-UHFFFAOYSA-M", "inchi": "InChI=1S/C8H10N2O3S.Na.H2O/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8;;/h2-5H,9H2,1H3,(H,10,11);;1H2/q;+1;/p-1", "smiles": "CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1.O.[Na+]" }, { "compound_id": 2320821, "pref_name": "METRIZOIC ACID", "inchikey": "GGGDNPWHMNJRFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11I3N2O4/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19/h1-3H3,(H,16,18)(H,20,21)", "smiles": "CC(=O)Nc1c(I)c(C(=O)O)c(I)c(N(C)C(C)=O)c1I" }, { "compound_id": 2124570, "pref_name": "MEDROXYPROGESTERONE ACETATE", "inchikey": "PSGAAPLEWMOORI-PEINSRQWSA-N", "inchi": "InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1", "smiles": "CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C" }, { "compound_id": 2323963, "pref_name": "DROPERIDOL", "inchikey": "RMEDXOLNCUSCGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28)", "smiles": "O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1" }, { "compound_id": 2128452, "pref_name": "THIOPENTAL", "inchikey": "IUJDSEJGGMCXSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)", "smiles": "CCCC(C)C1(CC)C(=O)NC(=S)NC1=O" }, { "compound_id": 2125847, "pref_name": "ARTESUNATE", "inchikey": "FIHJKUPKCHIPAT-AHIGJZGOSA-N", "inchi": "InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16-,17-,18-,19-/m1/s1", "smiles": "C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4" }, { "compound_id": 2128041, "pref_name": "RGB-286638", "inchikey": "XLSYZSRXVVCHLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H35N7O4/c1-39-16-13-34-9-11-35(12-10-34)19-20-5-7-21(8-6-20)26-25-27(32-31-26)22-3-2-4-23(24(22)28(25)37)30-29(38)33-36-14-17-40-18-15-36/h2-8H,9-19H2,1H3,(H,31,32)(H2,30,33,38)", "smiles": "COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1" }, { "compound_id": 2126253, "pref_name": "CILOMILAST", "inchikey": "CFBUZOUXXHZCFB-OYOVHJISSA-N", "inchi": "InChI=1S/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)/t14-,20-", "smiles": "COc1ccc([C@]2(C#N)CC[C@@H](C(=O)O)CC2)cc1OC1CCCC1" }, { "compound_id": 2138367, "pref_name": "OXYMETHOLONE_M1", "inchikey": "GLMFZHFDUVUNOC-IVEVATEUSA-N", "inchi": "InChI=1S/C20H32O5/c1-18(11-17(23)24)12(10-16(21)22)4-5-13-14(18)6-8-19(2)15(13)7-9-20(19,3)25/h12-15,25H,4-11H2,1-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,15-,18-,19-,20-/m0/s1", "smiles": "C[C@]1(CC(=O)O)[C@H](CC(=O)O)CC[C@@H]2[C@@H]1CC[C@@]1(C)[C@H]2CC[C@]1(C)O" }, { "compound_id": 2126255, "pref_name": "CIMICOXIB", "inchikey": "KYXDNECMRLFQMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClFN3O3S/c1-24-14-7-2-10(8-13(14)18)15-16(17)20-9-21(15)11-3-5-12(6-4-11)25(19,22)23/h2-9H,1H3,(H2,19,22,23)", "smiles": "COc1ccc(-c2c(Cl)ncn2-c2ccc(S(N)(=O)=O)cc2)cc1F" }, { "compound_id": 2128089, "pref_name": "ROSIGLITAZONE", "inchikey": "YASAKCUCGLMORW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)", "smiles": "CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1" }, { "compound_id": 2126366, "pref_name": "CYCLOPENTOLATE", "inchikey": "SKYSRIRYMSLOIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3", "smiles": "CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1" }, { "compound_id": 2124030, "pref_name": "FLUPREDNISOLONE", "inchikey": "MYYIMZRZXIQBGI-HVIRSNARSA-N", "inchi": "InChI=1S/C21H27FO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-16,18,23,25,27H,4,6,8-10H2,1-2H3/t12-,13-,15-,16-,18+,19-,20-,21-/m0/s1", "smiles": "C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](F)C4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO" }, { "compound_id": 2137990, "pref_name": "THIORIDAZINE-5-SULFOXIDE", "inchikey": "XLDFFVBQCMLXIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)26(24)21-11-10-17(25-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3", "smiles": "CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1[S+]2[O-]" }, { "compound_id": 2125873, "pref_name": "ATRASENTAN", "inchikey": "MOTJMGVDPWRKOC-QPVYNBJUSA-N", "inchi": "InChI=1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)/t23-,27-,28+/m1/s1", "smiles": "CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1" }, { "compound_id": 2321519, "pref_name": "METFORMIN XR", "inchikey": "GWWIHNWMWIJWRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11N5.ClH/c1-8-4(7)9(2)3(5)6;/h1-2H3,(H3,5,6)(H2,7,8);1H", "smiles": "C/N=C(\\N)N(C)C(=N)N.Cl" }, { "compound_id": 2322379, "pref_name": "EMTRICITABINE, (+/-)-", "inchikey": "XQSPYNMVSIKCOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)", "smiles": "Nc1nc(=O)n(C2CSC(CO)O2)cc1F" }, { "compound_id": 2127269, "pref_name": "LYCOPENE", "inchikey": "OAIJSZIZWZSQBC-GYZMGTAESA-N", "inchi": "InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+", "smiles": "CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\\C)CCC=C(C)C" }, { "compound_id": 2138318, "pref_name": "DIHYDROXYPACLITAXEL", "inchikey": "NEGGNAWLXHJUEM-DVSFGLITSA-N", "inchi": "InChI=1S/C47H51NO16/c1-23-30(62-43(58)33(52)32(26-17-19-29(51)20-18-26)48-41(56)27-13-9-7-10-14-27)21-47(59)40(63-42(57)28-15-11-8-12-16-28)36-45(6,38(55)35(61-24(2)49)31(23)44(47,4)5)37(54)34(53)39-46(36,22-60-39)64-25(3)50/h7-20,30,32-37,39-40,51-54,59H,21-22H2,1-6H3,(H,48,56)/t30-,32-,33+,34?,35+,36-,37-,39+,40-,45-,46+,47+/m0/s1", "smiles": "CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C(O)[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccc(O)cc3)C(C)=C1C2(C)C" }, { "compound_id": 2137824, "pref_name": "PENILLOATE", "inchikey": "LRWFMQCGNBOTQP-OLZOCXBDSA-N", "inchi": "InChI=1S/C15H20N2O3S/c1-15(2)13(14(19)20)17-12(21-15)9-16-11(18)8-10-6-4-3-5-7-10/h3-7,12-13,17H,8-9H2,1-2H3,(H,16,18)(H,19,20)/t12-,13+/m1/s1", "smiles": "CC1(C)S[C@H](CNC(=O)Cc2ccccc2)N[C@H]1C(=O)O" }, { "compound_id": 2320608, "pref_name": "OUABAIN", "inchikey": "LPMXVESGRSUGHW-HBYQJFLCSA-N", "inchi": "InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1", "smiles": "C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O" }, { "compound_id": 2127703, "pref_name": "PASIREOTIDE", "inchikey": "VMZMNAABQBOLAK-IXZCVAHUSA-N", "inchi": "InChI=1S/C58H66N10O9/c59-27-13-12-22-46-52(69)64-47(30-38-23-25-42(26-24-38)76-36-39-16-6-2-7-17-39)53(70)66-49(31-37-14-4-1-5-15-37)57(74)68-35-43(77-58(75)61-29-28-60)33-50(68)55(72)67-51(40-18-8-3-9-19-40)56(73)65-48(54(71)63-46)32-41-34-62-45-21-11-10-20-44(41)45/h1-11,14-21,23-26,34,43,46-51,62H,12-13,22,27-33,35-36,59-60H2,(H,61,75)(H,63,71)(H,64,69)(H,65,73)(H,66,70)(H,67,72)/t43-,46-,47-,48+,49-,50-,51-/m0/s1", "smiles": "NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2C[C@H](OC(=O)NCCN)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O" }, { "compound_id": 2126373, "pref_name": "D6-25-HYDROXYVITAMIN D3", "inchikey": "JWUBBDSIWDLEOM-QFVHMXLQSA-N", "inchi": "InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1/i3D3,4D3", "smiles": "[2H]C([2H])([2H])C(O)(CCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3/C[C@@H](O)CCC3=C)CCC[C@@]21C)C([2H])([2H])[2H]" }, { "compound_id": 2324054, "pref_name": "SEVOFLURANE", "inchikey": "DFEYYRMXOJXZRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3F7O/c5-1-12-2(3(6,7)8)4(9,10)11/h2H,1H2", "smiles": "FCOC(C(F)(F)F)C(F)(F)F" }, { "compound_id": 2126142, "pref_name": "CARBON MONOXIDE", "inchikey": "UGFAIRIUMAVXCW-UHFFFAOYSA-N", "inchi": "InChI=1S/CO/c1-2", "smiles": "[C-]#[O+]" }, { "compound_id": 2123752, "pref_name": "DOXAPRAM HYDROCHLORIDE", "inchikey": "ZOMBFZRWMLIDPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30N2O2.ClH.H2O/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21;;/h3-12,22H,2,13-19H2,1H3;1H;1H2", "smiles": "CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O.Cl.O" }, { "compound_id": 2324280, "pref_name": "AMINOBENZOIC ACID", "inchikey": "ALYNCZNDIQEVRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)", "smiles": "Nc1ccc(C(=O)O)cc1" }, { "compound_id": 2125852, "pref_name": "ASIMADOLINE", "inchikey": "JHLHNYVMZCADTC-LOSJGSFVSA-N", "inchi": "InChI=1S/C27H30N2O2/c1-28(25(21-11-5-2-6-12-21)20-29-18-17-24(30)19-29)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-26,30H,17-20H2,1H3/t24-,25+/m0/s1", "smiles": "CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1" }, { "compound_id": 2137841, "pref_name": "5-5-BIS(4-HYDROXYPHENYL)HYDANTOIN", "inchikey": "GBLWJPOZRJSBFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O4/c18-11-5-1-9(2-6-11)15(13(20)16-14(21)17-15)10-3-7-12(19)8-4-10/h1-8,18-19H,(H2,16,17,20,21)", "smiles": "O=C1NC(=O)C(c2ccc(O)cc2)(c2ccc(O)cc2)N1" }, { "compound_id": 2321789, "pref_name": "GLAFENINE", "inchikey": "GWOFUCIGLDBNKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17ClN2O4/c20-12-5-6-14-17(7-8-21-18(14)9-12)22-16-4-2-1-3-15(16)19(25)26-11-13(24)10-23/h1-9,13,23-24H,10-11H2,(H,21,22)", "smiles": "O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12" }, { "compound_id": 2319295, "pref_name": "PALIRODEN", "inchikey": "CNEWKIDCGDXBDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24F3N/c27-26(28,29)25-8-4-7-24(19-25)23-14-17-30(18-15-23)16-13-20-9-11-22(12-10-20)21-5-2-1-3-6-21/h1-12,14,19H,13,15-18H2", "smiles": "FC(F)(F)c1cccc(C2=CCN(CCc3ccc(-c4ccccc4)cc3)CC2)c1" }, { "compound_id": 2123567, "pref_name": "CYSTEINE HYDROCHLORIDE", "inchikey": "IFQSXNOEEPCSLW-DKWTVANSSA-N", "inchi": "InChI=1S/C3H7NO2S.ClH/c4-2(1-7)3(5)6;/h2,7H,1,4H2,(H,5,6);1H/t2-;/m0./s1", "smiles": "Cl.N[C@@H](CS)C(=O)O" }, { "compound_id": 2321168, "pref_name": "AMMONIUM TRICHLOROTELLURATE", "inchikey": "DXZFFLRJVDZCMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5Cl3O2Te.H3N/c3-8(4,5)6-1-2-7-8;/h8H,1-2H2;1H3", "smiles": "Cl[TeH]1(Cl)(Cl)OCCO1.N" }, { "compound_id": 2319797, "pref_name": "AMINOSALICYLATE POTASSIUM", "inchikey": "PRZJIMSXCLZGLT-UHFFFAOYSA-M", "inchi": "InChI=1S/C7H7NO3.K/c8-4-1-2-5(7(10)11)6(9)3-4;/h1-3,9H,8H2,(H,10,11);/q;+1/p-1", "smiles": "Nc1ccc(C(=O)[O-])c(O)c1.[K+]" }, { "compound_id": 2127566, "pref_name": "NOREPINEPHRINE", "inchikey": "SFLSHLFXELFNJZ-QMMMGPOBSA-N", "inchi": "InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1", "smiles": "NC[C@H](O)c1ccc(O)c(O)c1" }, { "compound_id": 2137998, "pref_name": "PROPIONIC ACID DERIVATIVE", "inchikey": "FOGQYQBNBJEREZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16FNO3/c20-16-6-4-15(5-7-16)19(9-1-2-18(22)23)17-8-3-13(11-21)10-14(17)12-24-19/h3-8,10H,1-2,9,12H2,(H,22,23)", "smiles": "N#Cc1ccc2c(c1)COC2(CCCC(=O)O)c1ccc(F)cc1" }, { "compound_id": 2127807, "pref_name": "PG-530742", "inchikey": "JAYVKNDQKXUNOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27N3O7S/c1-33-20-9-5-18(6-10-20)23(28)25-19-7-11-21(12-8-19)35(31,32)26-22(24(29)30)4-2-3-13-27-14-16-34-17-15-27/h5-12,22,26H,4,13-17H2,1H3,(H,25,28)(H,29,30)", "smiles": "COc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC(CC#CCN3CCOCC3)C(=O)O)cc2)cc1" }, { "compound_id": 2123557, "pref_name": "CYCLOPENTOLATE HYDROCHLORIDE", "inchikey": "RHKZVMUBMXGOLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25NO3.ClH/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17;/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3;1H", "smiles": "CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1.Cl" }, { "compound_id": 2137961, "pref_name": "(S)-METHYL 3,3-DIMETHYL-1-OXO-1-(2-(4-(PYRIDIN-2-YL)BENZYL)HYDRAZINYL)BUTAN-2-YLCARBAMATE", "inchikey": "ZQCYFRRVVVAWHJ-QGZVFWFLSA-N", "inchi": "InChI=1S/C20H26N4O3/c1-20(2,3)17(23-19(26)27-4)18(25)24-22-13-14-8-10-15(11-9-14)16-7-5-6-12-21-16/h5-12,17,22H,13H2,1-4H3,(H,23,26)(H,24,25)/t17-/m1/s1", "smiles": "COC(=O)N[C@H](C(=O)NNCc1ccc(-c2ccccn2)cc1)C(C)(C)C" }, { "compound_id": 2318918, "pref_name": "FLORBENAZINE F 18", "inchikey": "GNKGXQHHUUEYQV-WTHAECTESA-N", "inchi": "InChI=1S/C21H32FNO3/c1-14(2)9-16-13-23-7-5-15-10-21(26-8-4-6-22)20(25-3)11-17(15)18(23)12-19(16)24/h10-11,14,16,18-19,24H,4-9,12-13H2,1-3H3/t16-,18-,19-/m1/s1/i22-1", "smiles": "COc1cc2c(cc1OCCC[18F])CCN1C[C@@H](CC(C)C)[C@H](O)C[C@H]21" }, { "compound_id": 2128396, "pref_name": "TEGAFUR", "inchikey": "WFWLQNSHRPWKFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9FN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13)", "smiles": "O=c1[nH]c(=O)n(C2CCCO2)cc1F" }, { "compound_id": 2138078, "pref_name": "4-HYDROXYPROPRANOLOL", "inchikey": "CWEPACWBWIOYID-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21NO3/c1-11(2)17-9-12(18)10-20-16-8-7-15(19)13-5-3-4-6-14(13)16/h3-8,11-12,17-19H,9-10H2,1-2H3", "smiles": "CC(C)NCC(O)COc1ccc(O)c2ccccc12" }, { "compound_id": 2125958, "pref_name": "BERAPROST", "inchikey": "CTPOHARTNNSRSR-APJZLKAGSA-N", "inchi": "InChI=1S/C24H30O5/c1-3-4-7-15(2)19(25)13-12-17-20(26)14-21-23(17)18-10-5-8-16(24(18)29-21)9-6-11-22(27)28/h5,8,10,12-13,15,17,19-21,23,25-26H,6-7,9,11,14H2,1-2H3,(H,27,28)/b13-12+/t15?,17-,19+,20+,21-,23-/m0/s1", "smiles": "CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2c3cccc(CCCC(=O)O)c3O[C@H]2C[C@H]1O" }, { "compound_id": 2321888, "pref_name": "RG-4733", "inchikey": "OJPLJFIFUQPSJR-INIZCTEOSA-N", "inchi": "InChI=1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)/t16-/m0/s1", "smiles": "CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21" }, { "compound_id": 2125294, "pref_name": "SPECTINOMYCIN HYDROCHLORIDE", "inchikey": "DCHJOVNPPSBWHK-UXXUFHFZSA-N", "inchi": "InChI=1S/C14H24N2O7.2ClH.5H2O/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14;;;;;;;/h5,7-13,15-16,18-20H,4H2,1-3H3;2*1H;5*1H2/t5-,7-,8+,9+,10+,11-,12-,13+,14+;;;;;;;/m1......./s1", "smiles": "CN[C@H]1[C@@H](O)[C@@H](NC)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12.Cl.Cl.O.O.O.O.O" }, { "compound_id": 2319535, "pref_name": "CTCE-9908", "inchikey": "VUYRSKROGTWHDC-HZGLMRDYSA-N", "inchi": "InChI=1S/C86H147N27O23/c1-45(2)35-58(104-81(133)64(43-116)110-83(135)68(47(5)6)112-66(120)39-99-71(123)53(89)17-9-12-30-87)75(127)108-62(41-114)79(131)106-60(37-49-22-26-51(118)27-23-49)77(129)102-56(20-15-33-97-85(92)93)73(125)96-32-14-11-19-55(70(91)122)101-74(126)57(21-16-34-98-86(94)95)103-78(130)61(38-50-24-28-52(119)29-25-50)107-80(132)63(42-115)109-76(128)59(36-46(3)4)105-82(134)65(44-117)111-84(136)69(48(7)8)113-67(121)40-100-72(124)54(90)18-10-13-31-88/h22-29,45-48,53-65,68-69,114-119H,9-21,30-44,87-90H2,1-8H3,(H2,91,122)(H,96,125)(H,99,123)(H,100,124)(H,101,126)(H,102,129)(H,103,130)(H,104,133)(H,105,134)(H,106,131)(H,107,132)(H,108,127)(H,109,128)(H,110,135)(H,111,136)(H,112,120)(H,113,121)(H4,92,93,97)(H4,94,95,98)/t53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,68-,69-/m0/s1", "smiles": "CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)CCCCN)C(C)C)C(N)=O" }, { "compound_id": 2126941, "pref_name": "HYDROTALCITE", "inchikey": "PWZFXELTLAQOKC-UHFFFAOYSA-A", "inchi": "InChI=1S/CH2O3.2Al.6Mg.20H2O/c2-1(3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h(H2,2,3,4);;;;;;;;;20*1H2/q;2*+3;6*+2;;;;;;;;;;;;;;;;;;;;/p-18", "smiles": "O.O.O.O.O=C([O-])[O-].[Al+3].[Al+3].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-]" }, { "compound_id": 2128726, "pref_name": "ZICONOTIDE", "inchikey": "BPKIMPVREBSLAJ-QTBYCLKRSA-N", "inchi": "InChI=1S/C102H172N36O32S7/c1-50(2)34-63-91(161)127-62(26-33-171-5)90(160)129-64(35-53-22-24-54(143)25-23-53)92(162)130-65(36-78(148)149)93(163)135-72-48-175-173-45-69(80(108)150)133-86(156)58(18-8-12-29-105)121-76(146)39-117-85(155)66(41-139)131-88(158)61(21-15-32-114-102(111)112)126-96(166)70-46-176-177-47-71(97(167)132-68(43-141)95(165)125-60(87(157)128-63)20-14-31-113-101(109)110)134-89(159)59(19-9-13-30-106)123-81(151)51(3)119-74(144)37-115-83(153)56(16-6-10-27-103)120-75(145)38-116-84(154)57(17-7-11-28-104)124-82(152)55(107)44-172-174-49-73(137-98(72)168)99(169)138-79(52(4)142)100(170)118-40-77(147)122-67(42-140)94(164)136-70/h22-25,50-52,55-73,79,139-143H,6-21,26-49,103-107H2,1-5H3,(H2,108,150)(H,115,153)(H,116,154)(H,117,155)(H,118,170)(H,119,144)(H,120,145)(H,121,146)(H,122,147)(H,123,151)(H,124,152)(H,125,165)(H,126,166)(H,127,161)(H,128,157)(H,129,160)(H,130,162)(H,131,158)(H,132,167)(H,133,156)(H,134,159)(H,135,163)(H,136,164)(H,137,168)(H,138,169)(H,148,149)(H4,109,110,113)(H4,111,112,114)/t51-,52+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,79-/m0/s1", "smiles": "CSCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC3=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O" }, { "compound_id": 2128553, "pref_name": "TRIMETHOBENZAMIDE", "inchikey": "FEZBIKUBAYAZIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28N2O5/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24)", "smiles": "COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC" }, { "compound_id": 2129872, "pref_name": "TESOFENSINE", "inchikey": "VCVWXKKWDOJNIT-ZOMKSWQUSA-N", "inchi": "InChI=1S/C17H23Cl2NO/c1-3-21-10-14-13(9-12-5-7-17(14)20(12)2)11-4-6-15(18)16(19)8-11/h4,6,8,12-14,17H,3,5,7,9-10H2,1-2H3/t12-,13+,14+,17+/m0/s1", "smiles": "CCOC[C@@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1N2C" }, { "compound_id": 2125030, "pref_name": "POTASSIUM CITRATE", "inchikey": "PJAHUDTUZRZBKM-UHFFFAOYSA-K", "inchi": "InChI=1S/C6H8O7.3K.H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;1H2/q;3*+1;/p-3", "smiles": "O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[K+].[K+].[K+]" }, { "compound_id": 2321014, "pref_name": "BERGAPTEN", "inchikey": "BGEBZHIAGXMEMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3", "smiles": "COc1c2ccoc2cc2oc(=O)ccc12" }, { "compound_id": 2124923, "pref_name": "PENCICLOVIR", "inchikey": "JNTOCHDNEULJHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)", "smiles": "Nc1nc(O)c2ncn(CCC(CO)CO)c2n1" }, { "compound_id": 2138133, "pref_name": "DIACETYL HYDRAZINE", "inchikey": "ZLHNYIHIHQEHJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8N2O2/c1-3(7)5-6-4(2)8/h1-2H3,(H,5,7)(H,6,8)", "smiles": "CC(=O)NNC(C)=O" }, { "compound_id": 2319512, "pref_name": "LOFEPRAMINE HYDROCHLORIDE", "inchikey": "ZWZIQPOLMDPIQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27ClN2O.ClH/c1-28(19-26(30)22-13-15-23(27)16-14-22)17-6-18-29-24-9-4-2-7-20(24)11-12-21-8-3-5-10-25(21)29;/h2-5,7-10,13-16H,6,11-12,17-19H2,1H3;1H", "smiles": "CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1.Cl" }, { "compound_id": 2127149, "pref_name": "LASOFOXIFENE", "inchikey": "GXESHMAMLJKROZ-IAPPQJPRSA-N", "inchi": "InChI=1S/C28H31NO2/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2/t26-,28+/m1/s1", "smiles": "Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1" }, { "compound_id": 2323839, "pref_name": "AMLODIPINE BESYLATE", "inchikey": "ZPBWCRDSRKPIDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25ClN2O5.C6H6O3S/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21;7-10(8,9)6-4-2-1-3-5-6/h5-8,17,23H,4,9-11,22H2,1-3H3;1-5H,(H,7,8,9)", "smiles": "CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O=S(=O)(O)c1ccccc1" }, { "compound_id": 2319759, "pref_name": "N-ACETYLMANNOSAMINE", "inchikey": "OVRNDRQMDRJTHS-UOLFYFMNSA-N", "inchi": "InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8+/m1/s1", "smiles": "CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O" }, { "compound_id": 2127761, "pref_name": "PF-00610355", "inchikey": "YPHDIMUXXABSSO-YTTGMZPUSA-N", "inchi": "InChI=1S/C34H39N3O6S/c1-34(2,36-22-32(40)28-12-15-31(39)30(19-28)37-44(3,42)43)20-24-7-4-6-23(16-24)18-33(41)35-21-25-8-5-9-27(17-25)26-10-13-29(38)14-11-26/h4-17,19,32,36-40H,18,20-22H2,1-3H3,(H,35,41)/t32-/m0/s1", "smiles": "CC(C)(Cc1cccc(CC(=O)NCc2cccc(-c3ccc(O)cc3)c2)c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1" }, { "compound_id": 2127128, "pref_name": "LACTOSE MONOHYDRATE", "inchikey": "WSVLPVUVIUVCRA-ZVYOHNBTSA-N", "inchi": "InChI=1S/C12H22O11.H2O/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17;/h3-20H,1-2H2;1H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+;/m1./s1", "smiles": "O.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" }, { "compound_id": 2126797, "pref_name": "GABOXADOL", "inchikey": "ZXRVKCBLGJOCEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O2/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9)", "smiles": "Oc1noc2c1CCNC2" }, { "compound_id": 2138356, "pref_name": "NOR2-CHLORPROMAZINE", "inchikey": "ZTQZBABFEUDZFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15ClN2S/c16-11-6-7-15-13(10-11)18(9-3-8-17)12-4-1-2-5-14(12)19-15/h1-2,4-7,10H,3,8-9,17H2", "smiles": "NCCCN1c2ccccc2Sc2ccc(Cl)cc21" }, { "compound_id": 2127198, "pref_name": "LIAROZOLE", "inchikey": "UGFHIPBXIWJXNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClN4/c18-14-3-1-2-12(8-14)17(22-7-6-19-11-22)13-4-5-15-16(9-13)21-10-20-15/h1-11,17H,(H,20,21)", "smiles": "Clc1cccc(C(c2ccc3nc[nH]c3c2)n2ccnc2)c1" }, { "compound_id": 2127084, "pref_name": "JNJ-39393406", "inchikey": "IURMHZBQEYNQOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18F2N6O3/c1-26(2)16(28)7-10-27-17(12-5-8-22-9-6-12)24-18(25-27)23-13-3-4-14-15(11-13)30-19(20,21)29-14/h3-6,8-9,11H,7,10H2,1-2H3,(H,23,25)", "smiles": "CN(C)C(=O)CCn1nc(Nc2ccc3c(c2)OC(F)(F)O3)nc1-c1ccncc1" }, { "compound_id": 2126023, "pref_name": "BMS-690514", "inchikey": "CSGQVNMSRKWUSH-IAGOWNOFSA-N", "inchi": "InChI=1S/C19H24N6O2/c1-27-15-4-2-3-14(9-15)23-19-18-13(5-8-25(18)22-12-21-19)10-24-7-6-16(20)17(26)11-24/h2-5,8-9,12,16-17,26H,6-7,10-11,20H2,1H3,(H,21,22,23)/t16-,17-/m1/s1", "smiles": "COc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@H](O)C4)c23)c1" }, { "compound_id": 2128101, "pref_name": "RUBIDIUM", "inchikey": "IGLNJRXAVVLDKE-UHFFFAOYSA-N", "inchi": "InChI=1S/Rb", "smiles": "[Rb]" }, { "compound_id": 2138337, "pref_name": "5 ALPHA,3 ALPHA-TETRAHYDRONORETHINDRONE", "inchikey": "DPDZKJQFRFZZCW-GAXNORQESA-N", "inchi": "InChI=1S/C20H30O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,13-18,21-22H,4-12H2,2H3/t13-,14+,15-,16+,17+,18-,19-,20-/m0/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@@H]4[C@H]3CC[C@@]21C" }, { "compound_id": 2128374, "pref_name": "TASQUINIMOD", "inchikey": "ONDYALNGTUAJDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17F3N2O4/c1-24(12-9-7-11(8-10-12)20(21,22)23)18(27)16-17(26)15-13(25(2)19(16)28)5-4-6-14(15)29-3/h4-10,26H,1-3H3", "smiles": "COc1cccc2c1c(O)c(C(=O)N(C)c1ccc(C(F)(F)F)cc1)c(=O)n2C" }, { "compound_id": 2126137, "pref_name": "CARBENDAZIM", "inchikey": "TWFZGCMQGLPBSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)", "smiles": "COC(=O)Nc1nc2ccccc2[nH]1" }, { "compound_id": 2128774, "pref_name": "PHOSPHORIC ACID", "inchikey": "NBIIXXVUZAFLBC-UHFFFAOYSA-N", "inchi": "InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)", "smiles": "O=P(O)(O)O" }, { "compound_id": 2126541, "pref_name": "EDRATIDE", "inchikey": "ZKGHZWHJOPXFIK-KMICFFLZSA-N", "inchi": "InChI=1S/C112H151N27O27/c1-6-60(4)95(108(163)124-59-94(150)151)136-105(160)85(52-66-56-121-75-25-14-11-22-71(66)75)134-101(156)79(40-43-93(148)149)129-100(155)78(39-42-92(146)147)126-90(144)57-122-97(152)76(26-15-16-44-113)125-91(145)58-123-107(162)86-28-18-46-138(86)111(166)87-29-19-47-139(87)110(165)80(38-41-88(115)142)131-99(154)77(27-17-45-118-112(116)117)130-109(164)96(61(5)7-2)137-106(161)84(51-65-55-120-74-24-13-10-21-70(65)74)133-98(153)72(8-3)128-104(159)83(50-64-54-119-73-23-12-9-20-69(64)73)135-103(158)82(49-63-32-36-68(141)37-33-63)132-102(157)81(127-89(143)53-114)48-62-30-34-67(140)35-31-62/h9-14,20-25,30-37,54-56,60-61,72,76-87,95-96,119-121,140-141H,6-8,15-19,26-29,38-53,57-59,113-114H2,1-5H3,(H2,115,142)(H,122,152)(H,123,162)(H,124,163)(H,125,145)(H,126,144)(H,127,143)(H,128,159)(H,129,155)(H,130,164)(H,131,154)(H,132,157)(H,133,153)(H,134,156)(H,135,158)(H,136,160)(H,137,161)(H,146,147)(H,148,149)(H,150,151)(H4,116,117,118)/t60-,61-,72-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,95-,96-/m0/s1", "smiles": "CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC)[C@@H](C)CC" }, { "compound_id": 2125809, "pref_name": "ANTAZOLINE", "inchikey": "REYFJDPCWQRWAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)", "smiles": "c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1" }, { "compound_id": 2127661, "pref_name": "OXITRIPTAN", "inchikey": "LDCYZAJDBXYCGN-VIFPVBQESA-N", "inchi": "InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1", "smiles": "N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O" }, { "compound_id": 2125155, "pref_name": "RIFAXIMIN", "inchikey": "NZCRJKRKKOLAOJ-XRCRFVBUSA-N", "inchi": "InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1", "smiles": "CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\\C=C\\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C" }, { "compound_id": 2324528, "pref_name": "VEMIRCOPAN", "inchikey": "OCXAGXCMZACNEC-CTWZREHQSA-N", "inchi": "InChI=1S/C29H28BrN7O3/c1-15-5-8-24(30)33-27(15)34-28(40)22-10-29(4)11-23(29)37(22)25(39)14-36-21-7-6-18(19-12-31-17(3)32-13-19)9-20(21)26(35-36)16(2)38/h5-9,12-13,22-23H,10-11,14H2,1-4H3,(H,33,34,40)/t22-,23+,29-/m0/s1", "smiles": "CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12" }, { "compound_id": 2324828, "pref_name": "GAMITRINIB", "inchikey": "PMARJMMYAAMURY-FATWHCHZSA-O", "inchi": "InChI=1S/C53H66N3O8P/c1-36-31-44-49(55-29-18-7-8-19-30-65(41-23-12-9-13-24-41,42-25-14-10-15-26-42)43-27-16-11-17-28-43)46(57)35-45(51(44)59)56-52(60)37(2)21-20-22-40(62-5)34-47(64-53(54)61)38(3)33-39(4)50(58)48(32-36)63-6/h9-17,20-28,33,35-36,39-40,47-48,50,58H,7-8,18-19,29-32,34H2,1-6H3,(H3-,54,55,56,57,59,60,61)/p+1/b22-20-,37-21+,38-33+/t36-,39+,40+,47-,48+,50-/m1/s1", "smiles": "CO[C@H]1C[C@H](C)CC2=C(NCCCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)C=C(NC(=O)/C(C)=C/C=C\\[C@H](OC)C[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O)C2=O" }, { "compound_id": 2126832, "pref_name": "GEMCABENE", "inchikey": "SDMBRCRVFFHJKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H30O5/c1-15(2,13(17)18)9-5-7-11-21-12-8-6-10-16(3,4)14(19)20/h5-12H2,1-4H3,(H,17,18)(H,19,20)", "smiles": "CC(C)(CCCCOCCCCC(C)(C)C(=O)O)C(=O)O" }, { "compound_id": 2131272, "pref_name": "PHENYLEPHRINE", "inchikey": "SONNWYBIRXJNDC-VIFPVBQESA-N", "inchi": "InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1", "smiles": "CNC[C@H](O)c1cccc(O)c1" }, { "compound_id": 2321108, "pref_name": "TOLBUTAMIDE SODIUM, STERILE", "inchikey": "QKHDBRQBSNZFAK-UHFFFAOYSA-M", "inchi": "InChI=1S/C12H18N2O3S.Na/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11;/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15);/q;+1/p-1", "smiles": "CCCCNC(=O)[N-]S(=O)(=O)c1ccc(C)cc1.[Na+]" }, { "compound_id": 2127223, "pref_name": "LITOXETINE", "inchikey": "MJJDYOLPMGIWND-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19NO/c1-2-4-15-11-13(5-6-14(15)3-1)12-18-16-7-9-17-10-8-16/h1-6,11,16-17H,7-10,12H2", "smiles": "c1ccc2cc(COC3CCNCC3)ccc2c1" }, { "compound_id": 2137773, "pref_name": "CATECHOL INTERMEDIATE", "inchikey": "VJMXXTJAPJRAQL-BBRMVZONSA-N", "inchi": "InChI=1S/C18H20FNO3/c19-14-3-1-12(2-4-14)16-7-8-20-10-13(16)11-23-15-5-6-17(21)18(22)9-15/h1-6,9,13,16,20-22H,7-8,10-11H2/t13-,16-/m0/s1", "smiles": "Oc1ccc(OC[C@@H]2CNCC[C@H]2c2ccc(F)cc2)cc1O" }, { "compound_id": 2322020, "pref_name": "D-ASPARTATE", "inchikey": "CKLJMWTZIZZHCS-UWTATZPHSA-N", "inchi": "InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1", "smiles": "N[C@H](CC(=O)O)C(=O)O" }, { "compound_id": 2123559, "pref_name": "CYCLOPHOSPHAMIDE", "inchikey": "CMSMOCZEIVJLDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)", "smiles": "O=P1(N(CCCl)CCCl)NCCCO1" }, { "compound_id": 2321932, "pref_name": "PERICIAZINE", "inchikey": "LUALIOATIOESLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23N3OS/c22-15-16-6-7-21-19(14-16)24(18-4-1-2-5-20(18)26-21)11-3-10-23-12-8-17(25)9-13-23/h1-2,4-7,14,17,25H,3,8-13H2", "smiles": "N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2" }, { "compound_id": 2319218, "pref_name": "LACHESINE CHLORIDE", "inchikey": "TVCAZGSWNBZVJN-UHFFFAOYSA-M", "inchi": "InChI=1S/C20H26NO3.ClH/c1-4-21(2,3)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14,23H,4,15-16H2,1-3H3;1H/q+1;/p-1", "smiles": "CC[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1.[Cl-]" }, { "compound_id": 2322043, "pref_name": "MOTEXAFIN", "inchikey": "AHNIKTNNZJNCFN-CNEPGKQSSA-N", "inchi": "InChI=1S/C48H67N5O10/c1-7-35-36(8-2)40-28-42-38(12-10-14-55)34(4)46(53-42)32-50-44-30-48(63-26-24-61-22-20-59-18-16-57-6)47(62-25-23-60-21-19-58-17-15-56-5)29-43(44)49-31-45-33(3)37(11-9-13-54)41(52-45)27-39(35)51-40/h27-32,51,54-55H,7-26H2,1-6H3/b39-27-,40-28-,41-27-,42-28-,45-31-,46-32-,49-31+,49-43+,50-32+,50-44+", "smiles": "CCc1c(CC)c2cc3nc(cnc4cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc4ncc4nc(cc1[nH]2)C(CCCO)=C4C)C(C)=C3CCCO" }, { "compound_id": 2323865, "pref_name": "EVOFOSFAMIDE", "inchikey": "UGJWRPJDTDGERK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16Br2N5O4P/c1-15-8(6-12-9(15)16(17)18)7-20-21(19,13-4-2-10)14-5-3-11/h6H,2-5,7H2,1H3,(H2,13,14,19)", "smiles": "Cn1c(COP(=O)(NCCBr)NCCBr)cnc1[N+](=O)[O-]" }, { "compound_id": 2124087, "pref_name": "GANCICLOVIR", "inchikey": "IRSCQMHQWWYFCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)", "smiles": "Nc1nc(O)c2ncn(COC(CO)CO)c2n1" }, { "compound_id": 2137711, "pref_name": "2-(4-ACETAMIDOPHENYL)ACETIC ACID", "inchikey": "MROJXXOCABQVEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO3/c1-7(12)11-9-4-2-8(3-5-9)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)", "smiles": "CC(=O)Nc1ccc(CC(=O)O)cc1" }, { "compound_id": 2320708, "pref_name": "MUPARFOSTAT", "inchikey": "IPOGMIXXMPIMID-RIWCUPLTSA-N", "inchi": "InChI=1S/C30H53O77PS16/c31-108(32,33)82-1-6-14(99-116(55,56)57)20(102-119(64,65)66)25(106-123(76,77)78)29(87-6)94-17-12(97-114(49,50)51)8(3-84-110(37,38)39)89-27(23(17)104-121(70,71)72)92-16-11(96-113(46,47)48)7(2-83-109(34,35)36)88-26(22(16)103-120(67,68)69)93-18-13(98-115(52,53)54)9(4-85-111(40,41)42)90-28(24(18)105-122(73,74)75)95-21-19(101-118(61,62)63)15(100-117(58,59)60)10(5-86-112(43,44)45)91-30(21)107-124(79,80)81/h6-30H,1-5H2,(H2,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-,29-,30-/m1/s1", "smiles": "O=P(O)(O)OC[C@H]1O[C@H](O[C@@H]2[C@H](OS(=O)(=O)O)[C@@H](O[C@@H]3[C@H](OS(=O)(=O)O)[C@@H](O[C@@H]4[C@H](OS(=O)(=O)O)[C@@H](O[C@@H]5[C@@H](OS(=O)(=O)O)O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]5OS(=O)(=O)O)O[C@H](COS(=O)(=O)O)[C@H]4OS(=O)(=O)O)O[C@H](COS(=O)(=O)O)[C@H]3OS(=O)(=O)O)O[C@H](COS(=O)(=O)O)[C@H]2OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O" }, { "compound_id": 2320487, "pref_name": "XAMOTEROL FUMARATE", "inchikey": "LVVMVDRJXOBQNA-WLHGVMLRSA-N", "inchi": "InChI=1S/C16H25N3O5.C4H4O4/c20-13-1-3-15(4-2-13)24-12-14(21)11-17-5-6-18-16(22)19-7-9-23-10-8-19;5-3(6)1-2-4(7)8/h1-4,14,17,20-21H,5-12H2,(H,18,22);1-2H,(H,5,6)(H,7,8)/b;2-1+", "smiles": "O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1.O=C(O)/C=C/C(=O)O" }, { "compound_id": 2320816, "pref_name": "HEXETIDINE", "inchikey": "DTOUUUZOYKYHEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H45N3/c1-6-10-12-19(8-3)14-23-16-21(5,22)17-24(18-23)15-20(9-4)13-11-7-2/h19-20H,6-18,22H2,1-5H3", "smiles": "CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1" }, { "compound_id": 2319425, "pref_name": "AMG-232", "inchikey": "DRLCSJFKKILATL-YWCVFVGNSA-N", "inchi": "InChI=1S/C28H35Cl2NO5S/c1-17(2)24(16-37(35,36)18(3)4)31-26(19-9-11-21(29)12-10-19)23(20-7-6-8-22(30)13-20)14-28(5,27(31)34)15-25(32)33/h6-13,17-18,23-24,26H,14-16H2,1-5H3,(H,32,33)/t23-,24-,26-,28-/m1/s1", "smiles": "CC(C)[C@@H](CS(=O)(=O)C(C)C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1" }, { "compound_id": 2321333, "pref_name": "MK-0767", "inchikey": "ORZMUVMQJPGFOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17F3N2O5/c1-29-15-7-4-12(9-16-18(27)25-19(28)30-16)8-14(15)17(26)24-10-11-2-5-13(6-3-11)20(21,22)23/h2-8,16H,9-10H2,1H3,(H,24,26)(H,25,27,28)", "smiles": "COc1ccc(CC2OC(=O)NC2=O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1" }, { "compound_id": 2124114, "pref_name": "GLYBURIDE", "inchikey": "ZNNLBTZKUZBEKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)", "smiles": "COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1" }, { "compound_id": 2138185, "pref_name": "3-O-METHYL-ALPHA-METHYLDOPAMINE", "inchikey": "GPBOYXOSSQEJBH-ZETCQYMHSA-N", "inchi": "InChI=1S/C10H15NO2/c1-7(11)5-8-3-4-9(12)10(6-8)13-2/h3-4,6-7,12H,5,11H2,1-2H3/t7-/m0/s1", "smiles": "COc1cc(C[C@H](C)N)ccc1O" }, { "compound_id": 2322364, "pref_name": "IRX-4204", "inchikey": "BOOOLEGQBVUTKC-NVQSDHBMSA-N", "inchi": "InChI=1S/C24H32O2/c1-16(13-21(25)26)7-8-18-15-24(18,6)17-9-10-19-20(14-17)23(4,5)12-11-22(19,2)3/h7-10,13-14,18H,11-12,15H2,1-6H3,(H,25,26)/b8-7+,16-13+/t18-,24-/m1/s1", "smiles": "CC(/C=C/[C@@H]1C[C@]1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\\C(=O)O" }, { "compound_id": 2320557, "pref_name": "TENOFOVIR EXALIDEX", "inchikey": "SCTJKHUUZLXJIP-RUZDIDTESA-N", "inchi": "InChI=1S/C28H52N5O5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-36-19-17-20-38-39(34,35)24-37-25(2)21-33-23-32-26-27(29)30-22-31-28(26)33/h22-23,25H,3-21,24H2,1-2H3,(H,34,35)(H2,29,30,31)/t25-/m1/s1", "smiles": "CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21" }, { "compound_id": 2321183, "pref_name": "TETROFOSMIN", "inchikey": "QCWJONLQSHEGEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H40O4P2/c1-5-19-9-13-23(14-10-20-6-2)17-18-24(15-11-21-7-3)16-12-22-8-4/h5-18H2,1-4H3", "smiles": "CCOCCP(CCOCC)CCP(CCOCC)CCOCC" }, { "compound_id": 2122861, "pref_name": "ACETOHEXAMIDE", "inchikey": "VGZSUPCWNCWDAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)", "smiles": "CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1" }, { "compound_id": 2320289, "pref_name": "CALDARET MONOHYDRATE", "inchikey": "ZRQKZWAOIRVBFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O3S.H2O/c1-9-2-3-10(11(8-9)17(14,15)16)13-6-4-12-5-7-13;/h2-3,8,12H,4-7H2,1H3,(H,14,15,16);1H2", "smiles": "Cc1ccc(N2CCNCC2)c(S(=O)(=O)O)c1.O" }, { "compound_id": 2128736, "pref_name": "ZOPICLONE", "inchikey": "GBBSUAFBMRNDJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3", "smiles": "CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1" }, { "compound_id": 2318596, "pref_name": "CYTIDINE", "inchikey": "UHDGCWIWMRVCDJ-XVFCMESISA-N", "inchi": "InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1", "smiles": "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1" }, { "compound_id": 2127078, "pref_name": "JNJ-18038683", "inchikey": "UKJPMZGILXATGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20ClN3/c21-17-8-6-16(7-9-17)20-18-10-12-22-13-11-19(18)24(23-20)14-15-4-2-1-3-5-15/h1-9,22H,10-14H2", "smiles": "Clc1ccc(-c2nn(Cc3ccccc3)c3c2CCNCC3)cc1" }, { "compound_id": 2124924, "pref_name": "PENICILLAMINE", "inchikey": "VVNCNSJFMMFHPL-VKHMYHEASA-N", "inchi": "InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m0/s1", "smiles": "CC(C)(S)[C@@H](N)C(=O)O" }, { "compound_id": 2137943, "pref_name": "HYDROXYMETHYL DERIVATIVE", "inchikey": "MISIVWJIYYKBHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2O8/c1-10-14(18(25)29-9-19(2,3)26)15(16(17(23)24)12(8-22)20-10)11-6-4-5-7-13(11)21(27)28/h4-7,15,20,22,26H,8-9H2,1-3H3,(H,23,24)", "smiles": "CC1=C(C(=O)OCC(C)(C)O)C(c2ccccc2[N+](=O)[O-])C(C(=O)O)=C(CO)N1" }, { "compound_id": 2134167, "pref_name": "FOSNETUPITANT", "inchikey": "HZIYEEMJNBKMJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H35F6N4O5P/c1-20-8-6-7-9-24(20)25-17-27(40-10-12-41(5,13-11-40)19-46-47(43,44)45)38-18-26(25)39(4)28(42)29(2,3)21-14-22(30(32,33)34)16-23(15-21)31(35,36)37/h6-9,14-18H,10-13,19H2,1-5H3,(H-,43,44,45)", "smiles": "Cc1ccccc1-c1cc(N2CC[N+](C)(COP(=O)([O-])O)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1" }, { "compound_id": 2137924, "pref_name": "5-GS-2-ENE VPA-COA", "inchikey": "NQPUSCGKONBBST-OGVVDMLWSA-N", "inchi": "InChI=1S/C39H63N10O23P3S2/c1-4-6-21(7-5-13-76-17-23(34(56)44-15-27(52)53)48-26(51)9-8-22(40)37(58)59)38(60)77-14-12-42-25(50)10-11-43-35(57)31(55)39(2,3)18-69-75(66,67)72-74(64,65)68-16-24-30(71-73(61,62)63)29(54)36(70-24)49-20-47-28-32(41)45-19-46-33(28)49/h7,19-20,22-24,29-31,36,54-55H,4-6,8-18,40H2,1-3H3,(H,42,50)(H,43,57)(H,44,56)(H,48,51)(H,52,53)(H,58,59)(H,64,65)(H,66,67)(H2,41,45,46)(H2,61,62,63)/b21-7+/t22-,23-,24+,29+,30+,31-,36+/m0/s1", "smiles": "CCC/C(=C\\CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O" }, { "compound_id": 2324157, "pref_name": "RESMETIROM", "inchikey": "FDBYIYFVSAHJLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12Cl2N6O4/c1-7(2)9-5-13(22-23-15(9)26)29-14-10(18)3-8(4-11(14)19)25-17(28)21-16(27)12(6-20)24-25/h3-5,7H,1-2H3,(H,23,26)(H,21,27,28)", "smiles": "CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O" }, { "compound_id": 2321683, "pref_name": "ROSE BENGAL", "inchikey": "VDNLFJGJEQUWRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H4Cl4I4O5/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28/h1-2,29H,(H,31,32)", "smiles": "O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12" }, { "compound_id": 2124260, "pref_name": "IMIQUIMOD", "inchikey": "DOUYETYNHWVLEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17)", "smiles": "CC(C)Cn1cnc2c(N)nc3ccccc3c21" }, { "compound_id": 2128869, "pref_name": "PRALIDOXIME", "inchikey": "JBKPUQTUERUYQE-UHFFFAOYSA-O", "inchi": "InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1", "smiles": "C[n+]1ccccc1C=NO" }, { "compound_id": 2125936, "pref_name": "BELOTECAN HYDROCHLORIDE", "inchikey": "SJKBXKKZBKCHET-UQIIZPHYSA-N", "inchi": "InChI=1S/C25H27N3O4.ClH/c1-4-25(31)19-11-21-22-17(12-28(21)23(29)18(19)13-32-24(25)30)15(9-10-26-14(2)3)16-7-5-6-8-20(16)27-22;/h5-8,11,14,26,31H,4,9-10,12-13H2,1-3H3;1H/t25-;/m0./s1", "smiles": "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCNC(C)C.Cl" }, { "compound_id": 2321543, "pref_name": "2,4-DINITROPHENOL", "inchikey": "UFBJCMHMOXMLKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H", "smiles": "O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1" }, { "compound_id": 2138185, "pref_name": "3-O-METHYL-ALPHA-METHYLDOPAMINE", "inchikey": "GPBOYXOSSQEJBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO2/c1-7(11)5-8-3-4-9(12)10(6-8)13-2/h3-4,6-7,12H,5,11H2,1-2H3", "smiles": "COc1cc(CC(C)N)ccc1O" }, { "compound_id": 2322419, "pref_name": "ATOPAXAR", "inchikey": "QWKAUGRRIXBIPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H38FN3O5/c1-7-37-23-15-19-16-33(28(31)24(19)25(30)27(23)38-8-2)17-22(34)18-13-20(29(3,4)5)26(35-6)21(14-18)32-9-11-36-12-10-32/h13-15,31H,7-12,16-17H2,1-6H3", "smiles": "CCOc1cc2c(c(F)c1OCC)C(=N)N(CC(=O)c1cc(N3CCOCC3)c(OC)c(C(C)(C)C)c1)C2" }, { "compound_id": 2134197, "pref_name": "ASOPRISNIL", "inchikey": "GJMNAFGEUJBOCE-MEQIQULJSA-N", "inchi": "InChI=1S/C28H35NO4/c1-27-15-24(19-6-4-18(5-7-19)16-29-31)26-22-11-9-21(30)14-20(22)8-10-23(26)25(27)12-13-28(27,33-3)17-32-2/h4-7,14,16,23-25,31H,8-13,15,17H2,1-3H3/b29-16+/t23-,24+,25-,27-,28+/m0/s1", "smiles": "COC[C@]1(OC)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(/C=N/O)cc3)C[C@@]21C" }, { "compound_id": 2126107, "pref_name": "CAFFEIC ACID", "inchikey": "QAIPRVGONGVQAS-DUXPYHPUSA-N", "inchi": "InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+", "smiles": "O=C(O)/C=C/c1ccc(O)c(O)c1" }, { "compound_id": 2125103, "pref_name": "PYRITHIONE ZINC", "inchikey": "OTPSWLRZXRHDNX-UHFFFAOYSA-L", "inchi": "InChI=1S/2C5H5NOS.Zn/c2*7-6-4-2-1-3-5(6)8;/h2*1-4,8H;/q;;+2/p-2", "smiles": "[O-][n+]1ccccc1[S-].[O-][n+]1ccccc1[S-].[Zn+2]" }, { "compound_id": 2322324, "pref_name": "LY404039", "inchikey": "AVDUGNCTZRCAHH-MDASVERJSA-N", "inchi": "InChI=1S/C7H9NO6S/c8-7(6(11)12)1-15(13,14)4-2(3(4)7)5(9)10/h2-4H,1,8H2,(H,9,10)(H,11,12)/t2-,3-,4+,7+/m1/s1", "smiles": "N[C@@]1(C(=O)O)CS(=O)(=O)[C@H]2[C@H](C(=O)O)[C@H]21" }, { "compound_id": 2324706, "pref_name": "M-FLUOROBENZYLGUANIDINE", "inchikey": "HNPHEZIYSZIWHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10FN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)", "smiles": "N=C(N)NCc1cccc(F)c1" }, { "compound_id": 2126187, "pref_name": "CEFTAROLINE", "inchikey": "RGFBRLNVZCCMSV-BIRGHMBHSA-N", "inchi": "InChI=1S/C22H20N8O5S4/c1-3-35-27-13(16-26-21(23)39-28-16)17(31)25-14-18(32)30-15(20(33)34)12(9-36-19(14)30)38-22-24-11(8-37-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H3-,23,25,26,28,31,33,34)/b27-13-/t14-,19-/m1/s1", "smiles": "CCO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(N)n1" }, { "compound_id": 2319541, "pref_name": "INTEPIRDINE", "inchikey": "JJZFWROHYSMCMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N3O2S/c23-25(24,16-6-2-1-3-7-16)17-13-15-5-4-8-18(19(15)21-14-17)22-11-9-20-10-12-22/h1-8,13-14,20H,9-12H2", "smiles": "O=S(=O)(c1ccccc1)c1cnc2c(N3CCNCC3)cccc2c1" }, { "compound_id": 2318733, "pref_name": "ISOMALT", "inchikey": "SERLAGPUMNYUCK-BLEZHGCXSA-N", "inchi": "InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1", "smiles": "OCC(O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" }, { "compound_id": 2125618, "pref_name": "ZALCITABINE", "inchikey": "WREGKURFCTUGRC-POYBYMJQSA-N", "inchi": "InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1", "smiles": "Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1" }, { "compound_id": 2320498, "pref_name": "DELAPRIL", "inchikey": "WOUOLAUOZXOLJQ-MBSDFSHPSA-N", "inchi": "InChI=1S/C26H32N2O5/c1-3-33-26(32)23(14-13-19-9-5-4-6-10-19)27-18(2)25(31)28(17-24(29)30)22-15-20-11-7-8-12-21(20)16-22/h4-12,18,22-23,27H,3,13-17H2,1-2H3,(H,29,30)/t18-,23-/m0/s1", "smiles": "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1" }, { "compound_id": 2125721, "pref_name": "ALAGEBRIUM", "inchikey": "LYLFQLCLUXOFOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14NOS/c1-10-11(2)16-9-14(10)8-13(15)12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3/q+1", "smiles": "Cc1sc[n+](CC(=O)c2ccccc2)c1C" }, { "compound_id": 2319733, "pref_name": "ROSE BENGAL SODIUM", "inchikey": "UWBXIFCTIZXXLS-UHFFFAOYSA-L", "inchi": "InChI=1S/C20H4Cl4I4O5.2Na/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28;;/h1-2,29H,(H,31,32);;/q;2*+1/p-2", "smiles": "O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+]" }, { "compound_id": 2125741, "pref_name": "ALISKIREN", "inchikey": "UXOWGYHJODZGMF-QORCZRPOSA-N", "inchi": "InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1", "smiles": "COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC" }, { "compound_id": 2138340, "pref_name": "ETHISTERONE", "inchikey": "CHNXZKVNWQUJIB-CEGNMAFCSA-N", "inchi": "InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C" }, { "compound_id": 2322384, "pref_name": "FALNIDAMOL", "inchikey": "FTFRZXFNZVCRSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19ClFN7/c1-27-6-4-11(5-7-27)25-18-21-9-15-16(26-18)17(23-10-22-15)24-12-2-3-14(20)13(19)8-12/h2-3,8-11H,4-7H2,1H3,(H,21,25,26)(H,22,23,24)", "smiles": "CN1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1" }, { "compound_id": 2320409, "pref_name": "ELSUBRUTINIB", "inchikey": "UNHZLHSLZZWMNP-LLVKDONJSA-N", "inchi": "InChI=1S/C17H19N3O2/c1-2-15(21)20-9-3-4-11(10-20)12-5-6-14(17(18)22)16-13(12)7-8-19-16/h2,5-8,11,19H,1,3-4,9-10H2,(H2,18,22)/t11-/m1/s1", "smiles": "C=CC(=O)N1CCC[C@@H](c2ccc(C(N)=O)c3[nH]ccc23)C1" }, { "compound_id": 2126776, "pref_name": "FOSINOPRIL", "inchikey": "BIDNLKIUORFRQP-XYGFDPSESA-N", "inchi": "InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30+,39-/m1/s1", "smiles": "CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O)C(C)C" }, { "compound_id": 2319268, "pref_name": "SIALIC ACID", "inchikey": "SQVRNKJHWKZAKO-USOVHJGOSA-N", "inchi": "InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6-,7+,8-,9+,11+/m0/s1", "smiles": "CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@H]1[C@@H](O)[C@@H](O)CO" }, { "compound_id": 2126856, "pref_name": "GLICLAZIDE", "inchikey": "BOVGTQGAOIONJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)", "smiles": "Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1" }, { "compound_id": 2320550, "pref_name": "DIPHEMANIL", "inchikey": "LCTZPQRFOZKZNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N/c1-21(2)15-13-19(14-16-21)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12H,13-16H2,1-2H3/q+1", "smiles": "C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1" }, { "compound_id": 2128136, "pref_name": "SAROGLITAZAR", "inchikey": "MRWFZSLZNUJVQW-DEOSSOPVSA-N", "inchi": "InChI=1S/C25H29NO4S/c1-4-29-24(25(27)28)17-19-6-10-21(11-7-19)30-16-15-26-18(2)5-14-23(26)20-8-12-22(31-3)13-9-20/h5-14,24H,4,15-17H2,1-3H3,(H,27,28)/t24-/m0/s1", "smiles": "CCO[C@@H](Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)O" }, { "compound_id": 2322409, "pref_name": "ALLITINIB", "inchikey": "MVZGYPSXNDCANY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18ClFN4O2/c1-2-23(31)29-17-6-8-21-19(11-17)24(28-14-27-21)30-18-7-9-22(20(25)12-18)32-13-15-4-3-5-16(26)10-15/h2-12,14H,1,13H2,(H,29,31)(H,27,28,30)", "smiles": "C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1" }, { "compound_id": 2319331, "pref_name": "FINERENONE", "inchikey": "BTBHLEZXCOBLCY-QGZVFWFLSA-N", "inchi": "InChI=1S/C21H22N4O3/c1-5-28-21-18-17(14-7-6-13(9-22)8-15(14)27-4)16(20(23)26)12(3)25-19(18)11(2)10-24-21/h6-8,10,17,25H,5H2,1-4H3,(H2,23,26)/t17-/m1/s1", "smiles": "CCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C(N)=O)=C(C)N2" }, { "compound_id": 2124612, "pref_name": "METHACHOLINE CHLORIDE", "inchikey": "JHPHVAVFUYTVCL-UHFFFAOYSA-M", "inchi": "InChI=1S/C8H18NO2.ClH/c1-7(11-8(2)10)6-9(3,4)5;/h7H,6H2,1-5H3;1H/q+1;/p-1", "smiles": "CC(=O)OC(C)C[N+](C)(C)C.[Cl-]" }, { "compound_id": 2128480, "pref_name": "TIRILAZAD", "inchikey": "RBKASMJPSJDQKY-RUBPLPFUSA-N", "inchi": "InChI=1S/C38H52N6O2/c1-26-22-31-29-9-8-27-23-28(45)10-12-37(27,2)30(29)11-13-38(31,3)35(26)32(46)25-41-18-20-43(21-19-41)34-24-33(42-14-4-5-15-42)39-36(40-34)44-16-6-7-17-44/h10-12,23-24,26,29,31,35H,4-9,13-22,25H2,1-3H3/t26?,29-,31+,35-,37+,38+/m1/s1", "smiles": "CC1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1" }, { "compound_id": 2137700, "pref_name": "4-(3-PYRIDYL)-3-BUTENOIC ACID", "inchikey": "MHVJWSPYMHAALE-HNQUOIGGSA-N", "inchi": "InChI=1S/C9H9NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h1-4,6-7H,5H2,(H,11,12)/b3-1+", "smiles": "O=C(O)C/C=C/c1cccnc1" }, { "compound_id": 2127026, "pref_name": "INOSINE PRANOBEX", "inchikey": "YLDCUKJMEKGGFI-QCSRICIXSA-N", "inchi": "InChI=1S/C10H12N4O5.3C9H9NO3.3C5H13NO/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18;3*1-6(11)10-8-4-2-7(3-5-8)9(12)13;3*1-5(7)4-6(2)3/h2-4,6-7,10,15-17H,1H2,(H,11,12,18);3*2-5H,1H3,(H,10,11)(H,12,13);3*5,7H,4H2,1-3H3/t4-,6-,7-,10-;;;;;;/m1....../s1", "smiles": "CC(=O)Nc1ccc(C(=O)O)cc1.CC(=O)Nc1ccc(C(=O)O)cc1.CC(=O)Nc1ccc(C(=O)O)cc1.CC(O)CN(C)C.CC(O)CN(C)C.CC(O)CN(C)C.O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" }, { "compound_id": 2122977, "pref_name": "AMINOPHYLLINE", "inchikey": "FQPFAHBPWDRTLU-UHFFFAOYSA-N", "inchi": "InChI=1S/2C7H8N4O2.C2H8N2/c2*1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4/h2*3H,1-2H3,(H,8,9);1-4H2", "smiles": "Cn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCCN" }, { "compound_id": 2124367, "pref_name": "IRINOTECAN HYDROCHLORIDE", "inchikey": "GURKHSYORGJETM-WAQYZQTGSA-N", "inchi": "InChI=1S/C33H38N4O6.ClH/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2;/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3;1H/t33-;/m0./s1", "smiles": "CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.Cl" }, { "compound_id": 2138110, "pref_name": "INTERMEDIATE II", "inchikey": "LHOKNZIAHNCXDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O4S/c1-21-16-10-14(24-2)7-8-15(16)20-18(21)11-25-13-5-3-12(4-6-13)9-17(26)19(22)23/h3-8,10,17,26H,9,11H2,1-2H3,(H,22,23)", "smiles": "COc1ccc2nc(COc3ccc(CC(S)C(=O)O)cc3)n(C)c2c1" }, { "compound_id": 2320358, "pref_name": "BARBITAL", "inchikey": "FTOAOBMCPZCFFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)", "smiles": "CCC1(CC)C(=O)NC(=O)NC1=O" }, { "compound_id": 2127859, "pref_name": "PIXANTRONE DIMALEATE", "inchikey": "SVAGFBGXEWPNJC-SPIKMXEPSA-N", "inchi": "InChI=1S/C17H19N5O2.2C4H4O4/c18-4-7-21-12-1-2-13(22-8-5-19)15-14(12)16(23)10-3-6-20-9-11(10)17(15)24;2*5-3(6)1-2-4(7)8/h1-3,6,9,21-22H,4-5,7-8,18-19H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-", "smiles": "NCCNc1ccc(NCCN)c2c1C(=O)c1ccncc1C2=O.O=C(O)/C=C\\C(=O)O.O=C(O)/C=C\\C(=O)O" }, { "compound_id": 2318802, "pref_name": "BUTENAFINE", "inchikey": "ABJKWBDEJIDSJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27N/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,16-17H2,1-4H3", "smiles": "CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12" }, { "compound_id": 2123566, "pref_name": "CYSTEAMINE HYDROCHLORIDE", "inchikey": "OGMADIBCHLQMIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H7NS.ClH/c3-1-2-4;/h4H,1-3H2;1H", "smiles": "Cl.NCCS" }, { "compound_id": 2324770, "pref_name": "BLZ945", "inchikey": "ADZBMFGQQWPHMJ-RHSMWYFYSA-N", "inchi": "InChI=1S/C20H22N4O3S/c1-21-19(26)16-10-13(8-9-22-16)27-12-6-7-15-18(11-12)28-20(24-15)23-14-4-2-3-5-17(14)25/h6-11,14,17,25H,2-5H2,1H3,(H,21,26)(H,23,24)/t14-,17-/m1/s1", "smiles": "CNC(=O)c1cc(Oc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)ccn1" }, { "compound_id": 2128724, "pref_name": "ZEAXANTHIN", "inchikey": "JKQXZKUSFCKOGQ-QAYBQHTQSA-N", "inchi": "InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1", "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1" }, { "compound_id": 2318679, "pref_name": "MIKAMYCIN", "inchikey": "YVMBAUWDIGJRNY-BESUKNQGSA-N", "inchi": "InChI=1S/C45H54N8O10.C28H35N3O7/c1-6-31-42(59)52-22-11-14-32(52)43(60)51(5)34(24-27-16-18-29(19-17-27)50(3)4)44(61)53-23-20-30(54)25-33(53)39(56)49-37(28-12-8-7-9-13-28)45(62)63-26(2)36(40(57)47-31)48-41(58)38-35(55)15-10-21-46-38;1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h7-10,12-13,15-19,21,26,31-34,36-37,55H,6,11,14,20,22-25H2,1-5H3,(H,47,57)(H,48,58)(H,49,56);5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)/b;7-5+,10-9+,18-13+/t26-,31-,32+,33+,34+,36+,37+;19-,20-,26-/m11/s1", "smiles": "CC1=C\\[C@@H](O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)O[C@H](C(C)C)[C@H](C)/C=C/C(=O)NC\\C=C\\1.CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O" }, { "compound_id": 2324529, "pref_name": "LBS-008", "inchikey": "HAGSLCBZFRRBLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21F5N4O2/c1-11(31)30-9-6-14-16(10-30)27-28-19(14)20(32)29-7-4-12(5-8-29)13-2-3-15(22)18(23)17(13)21(24,25)26/h2-3,12H,4-10H2,1H3,(H,27,28)", "smiles": "CC(=O)N1CCc2c(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)n[nH]c2C1" }, { "compound_id": 2128241, "pref_name": "SODIUM SALICYLATE", "inchikey": "ABBQHOQBGMUPJH-UHFFFAOYSA-M", "inchi": "InChI=1S/C7H6O3.Na/c8-6-4-2-1-3-5(6)7(9)10;/h1-4,8H,(H,9,10);/q;+1/p-1", "smiles": "O=C([O-])c1ccccc1O.[Na+]" }, { "compound_id": 2319784, "pref_name": "PEGCANTRATINIB", "inchikey": "SHWPFRVVBIKGAT-LYWBODIJSA-N", "inchi": "InChI=1S/C30H24N4O6/c1-29-30(27(36)32(11-12-38-2)28(37)40-30)13-20(39-29)33-18-9-5-3-7-15(18)22-23-17(14-31-26(23)35)21-16-8-4-6-10-19(16)34(29)25(21)24(22)33/h3-10,20H,11-14H2,1-2H3,(H,31,35)/t20-,29+,30+/m1/s1", "smiles": "COCCN1C(=O)O[C@@]2(C[C@H]3O[C@]2(C)n2c4ccccc4c4c5c(c6c7ccccc7n3c6c42)C(=O)NC5)C1=O" }, { "compound_id": 2128408, "pref_name": "TELCAGEPANT POTASSIUM", "inchikey": "DYXNKCSVHJFUSS-LEVQAPRMSA-M", "inchi": "InChI=1S/C26H27F5N6O3.C2H6O.K/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40;1-2-3;/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40);3H,2H2,1H3;/q;;+1/p-1/t15-,19-;;/m1../s1", "smiles": "CCO.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c([O-])nc3ncccc32)CC1.[K+]" }, { "compound_id": 2126076, "pref_name": "BRINCIDOFOVIR", "inchikey": "WXJFKKQWPMNTIM-VWLOTQADSA-N", "inchi": "InChI=1S/C27H52N3O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-35-20-16-21-37-38(33,34)24-36-25(23-31)22-30-18-17-26(28)29-27(30)32/h17-18,25,31H,2-16,19-24H2,1H3,(H,33,34)(H2,28,29,32)/t25-/m0/s1", "smiles": "CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O" }, { "compound_id": 2323968, "pref_name": "CEPHALEXIN", "inchikey": "AVGYWQBCYZHHPN-CYJZLJNKSA-N", "inchi": "InChI=1S/C16H17N3O4S.H2O/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9;/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23);1H2/t10-,11-,15-;/m1./s1", "smiles": "CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1.O" }, { "compound_id": 2323813, "pref_name": "TAZAROTENE", "inchikey": "OGQICQVSFDPSEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3", "smiles": "CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1" }, { "compound_id": 2320732, "pref_name": "DENUFOSOL TETRASODIUM", "inchikey": "PASYJVRFGUDDEW-WMUGRWSXSA-J", "inchi": "InChI=1S/C18H27N5O21P4.4Na/c19-11-1-3-22(17(28)20-11)13-5-8(24)9(40-13)6-38-45(30,31)42-47(34,35)44-48(36,37)43-46(32,33)39-7-10-14(26)15(27)16(41-10)23-4-2-12(25)21-18(23)29;;;;/h1-4,8-10,13-16,24,26-27H,5-7H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)(H2,19,20,28)(H,21,25,29);;;;/q;4*+1/p-4/t8-,9+,10+,13+,14+,15+,16+;;;;/m0..../s1", "smiles": "Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)O2)c(=O)n1.[Na+].[Na+].[Na+].[Na+]" }, { "compound_id": 2126938, "pref_name": "HYDRONIDONE", "inchikey": "NETTXQJYJRFTFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO2/c1-9-2-7-12(15)13(8-9)10-3-5-11(14)6-4-10/h2-8,14H,1H3", "smiles": "Cc1ccc(=O)n(-c2ccc(O)cc2)c1" }, { "compound_id": 2322462, "pref_name": "CHONDROITIN SULFATE", "inchikey": "OAEOAAHCJGWJIC-CEVJMMQXSA-N", "inchi": "InChI=1S/C19H33NO14S/c1-8(24)20-15-10(11(7-35(29,30)31)12(3-22)33-13(15)4-23)5-32-6-14-17(26)16(25)9(2-21)18(34-14)19(27)28/h9-18,21-23,25-26H,2-7H2,1H3,(H,20,24)(H,27,28)(H,29,30,31)/t9-,10-,11+,12+,13-,14-,15+,16-,17-,18-/m0/s1", "smiles": "CC(=O)N[C@@H]1[C@@H](COC[C@@H]2O[C@H](C(=O)O)[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](CS(=O)(=O)O)[C@@H](CO)O[C@H]1CO" }, { "compound_id": 2320670, "pref_name": "ABEPRAZAN", "inchikey": "OUNXGNDVWVPCOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17F3N2O3S/c1-23-10-12-11-24(28(25,26)15-5-3-4-13(20)8-15)18(19(12)27-2)16-7-6-14(21)9-17(16)22/h3-9,11,23H,10H2,1-2H3", "smiles": "CNCc1cn(S(=O)(=O)c2cccc(F)c2)c(-c2ccc(F)cc2F)c1OC" }, { "compound_id": 2123408, "pref_name": "CHLORDIAZEPOXIDE HYDROCHLORIDE", "inchikey": "DMLFJMQTNDSRFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14ClN3O.ClH/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15;/h2-9H,10H2,1H3,(H,18,19);1H", "smiles": "CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1.Cl" }, { "compound_id": 2319521, "pref_name": "BELNACASAN", "inchikey": "SJDDOCKBXFJEJB-MOKWFATOSA-N", "inchi": "InChI=1S/C24H33ClN4O6/c1-5-34-23-16(12-18(30)35-23)27-21(32)17-7-6-10-29(17)22(33)19(24(2,3)4)28-20(31)13-8-9-15(26)14(25)11-13/h8-9,11,16-17,19,23H,5-7,10,12,26H2,1-4H3,(H,27,32)(H,28,31)/t16-,17-,19+,23+/m0/s1", "smiles": "CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C" }, { "compound_id": 2322155, "pref_name": "CHLOROFORM", "inchikey": "HEDRZPFGACZZDS-UHFFFAOYSA-N", "inchi": "InChI=1S/CHCl3/c2-1(3)4/h1H", "smiles": "ClC(Cl)Cl" }, { "compound_id": 2126106, "pref_name": "CADAZOLID", "inchikey": "XWFCFMXQTBGXQW-GOSISDBHSA-N", "inchi": "InChI=1S/C29H29F2N3O8/c30-21-10-19-23(33(16-1-2-16)13-20(26(19)36)27(37)38)11-24(21)32-7-5-29(40,6-8-32)15-41-25-4-3-17(9-22(25)31)34-12-18(14-35)42-28(34)39/h3-4,9-11,13,16,18,35,40H,1-2,5-8,12,14-15H2,(H,37,38)/t18-/m1/s1", "smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCC(O)(COc4ccc(N5C[C@H](CO)OC5=O)cc4F)CC3)c(F)cc2c1=O" }, { "compound_id": 2123881, "pref_name": "ESOMEPRAZOLE SODIUM", "inchikey": "RYXPMWYHEBGTRV-JIDHJSLPSA-N", "inchi": "InChI=1S/C17H18N3O3S.Na/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h5-8H,9H2,1-4H3;/q-1;+1/t24-;/m0./s1", "smiles": "COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.[Na+]" }, { "compound_id": 2320186, "pref_name": "CEFSULODIN SODIUM", "inchikey": "REACMANCWHKJSM-DWBVFMGKSA-M", "inchi": "InChI=1S/C22H20N4O8S2.Na/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12;/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34);/q;+1/p-1/t15-,17-,21-;/m1./s1", "smiles": "NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@@H](c4ccccc4)S(=O)(=O)[O-])[C@H]3SC2)cc1.[Na+]" }, { "compound_id": 2323885, "pref_name": "TAURODEOXYCHOLIC ACID", "inchikey": "AWDRATDZQPNJFN-VAYUFCLWSA-N", "inchi": "InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1", "smiles": "C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C" }, { "compound_id": 2320422, "pref_name": "NS-2359", "inchikey": "PGYDXVBZYKQYCS-VPWBDBDCSA-N", "inchi": "InChI=1S/C16H21Cl2NO/c1-19-11-4-6-16(19)13(9-20-2)12(8-11)10-3-5-14(17)15(18)7-10/h3,5,7,11-13,16H,4,6,8-9H2,1-2H3/t11-,12+,13+,16+/m0/s1", "smiles": "COC[C@@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1N2C" }, { "compound_id": 2137958, "pref_name": "CYCLOSPORINE_M26", "inchikey": "JAMYKWXSCJFSSX-OKJSGIQHSA-N", "inchi": "InChI=1S/C62H111N11O14/c1-24-42-57(81)67(17)32-47(75)68(18)43(27-33(2)3)54(78)66-48(36(8)9)60(84)69(19)44(28-34(4)5)53(77)63-39(13)52(76)64-40(14)56(80)71(21)46(31-62(15,16)86)59(83)70(20)45(29-35(6)7)58(82)72(22)49(37(10)11)61(85)73(23)50(55(79)65-42)51-38(12)30-41(87-51)25-26-74/h33-46,48-51,74,86H,24-32H2,1-23H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/t38-,39+,40-,41?,42+,43+,44+,45+,46+,48+,49+,50+,51-/m1/s1", "smiles": "CC[C@@H]1NC(=O)[C@H]([C@@H]2OC(CCO)C[C@H]2C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)(C)O)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O" }, { "compound_id": 2319090, "pref_name": "MB-07803", "inchikey": "CTKZZUXRWBCFEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H37N4O7PS/c1-10-33-19(30)23(6,7)27-36(32,28-24(8,9)20(31)34-11-2)15-13-12-14(35-15)16-17(37-21(25)26-16)18(29)22(3,4)5/h12-13H,10-11H2,1-9H3,(H2,25,26)(H2,27,28,32)", "smiles": "CCOC(=O)C(C)(C)NP(=O)(NC(C)(C)C(=O)OCC)c1ccc(-c2nc(N)sc2C(=O)C(C)(C)C)o1" }, { "compound_id": 2138021, "pref_name": "TRANS-3'-HYDROXYCOTININE", "inchikey": "XOKCJXZZNAUIQN-DTWKUNHWSA-N", "inchi": "InChI=1S/C10H12N2O2/c1-12-8(5-9(13)10(12)14)7-3-2-4-11-6-7/h2-4,6,8-9,13H,5H2,1H3/t8-,9+/m0/s1", "smiles": "CN1C(=O)[C@H](O)C[C@H]1c1cccnc1" }, { "compound_id": 2322009, "pref_name": "BICYCLOL", "inchikey": "KXMTXZACPVCDMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18O9/c1-22-11-4-9(6-20)13(17-15(11)25-7-27-17)14-10(19(21)24-3)5-12(23-2)16-18(14)28-8-26-16/h4-5,20H,6-8H2,1-3H3", "smiles": "COC(=O)c1cc(OC)c2c(c1-c1c(CO)cc(OC)c3c1OCO3)OCO2" }, { "compound_id": 2321544, "pref_name": "LENIOLISIB PHOSPHATE", "inchikey": "XXEDEGOAYSGNPS-ZOWNYOTGSA-N", "inchi": "InChI=1S/C21H25F3N6O2.H3O4P/c1-3-18(31)30-6-4-13(10-30)28-19-15-11-29(7-5-17(15)26-12-27-19)14-8-16(21(22,23)24)20(32-2)25-9-14;1-5(2,3)4/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,26,27,28);(H3,1,2,3,4)/t13-;/m0./s1", "smiles": "CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1.O=P(O)(O)O" }, { "compound_id": 2127699, "pref_name": "PAROMOMYCIN", "inchikey": "UOZODPSAJZTQNH-LSWIJEOBSA-N", "inchi": "InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1", "smiles": "NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O" }, { "compound_id": 2125491, "pref_name": "TOPOTECAN HYDROCHLORIDE", "inchikey": "DGHHQBMTXTWTJV-BQAIUKQQSA-N", "inchi": "InChI=1S/C23H23N3O5.ClH/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20;/h5-8,27,30H,4,9-11H2,1-3H3;1H/t23-;/m0./s1", "smiles": "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1.Cl" }, { "compound_id": 2128169, "pref_name": "SEMAPIMOD", "inchikey": "PWDYHMBTPGXCSN-VCBMUGGBSA-N", "inchi": "InChI=1S/C34H52N18O2/c1-19(45-49-31(35)36)23-13-24(20(2)46-50-32(37)38)16-27(15-23)43-29(53)11-9-7-5-6-8-10-12-30(54)44-28-17-25(21(3)47-51-33(39)40)14-26(18-28)22(4)48-52-34(41)42/h13-18H,5-12H2,1-4H3,(H,43,53)(H,44,54)(H4,35,36,49)(H4,37,38,50)(H4,39,40,51)(H4,41,42,52)/b45-19+,46-20+,47-21+,48-22+", "smiles": "C/C(=N\\NC(=N)N)c1cc(NC(=O)CCCCCCCCC(=O)Nc2cc(/C(C)=N/NC(=N)N)cc(/C(C)=N/NC(=N)N)c2)cc(/C(C)=N/NC(=N)N)c1" }, { "compound_id": 2322242, "pref_name": "R(+)XK469", "inchikey": "NUQZXROIVGBRGR-SNVBAGLBSA-N", "inchi": "InChI=1S/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-14-7-2-11(18)8-15(14)20-16/h2-10H,1H3,(H,21,22)/t10-/m1/s1", "smiles": "C[C@@H](Oc1ccc(Oc2cnc3ccc(Cl)cc3n2)cc1)C(=O)O" }, { "compound_id": 2137959, "pref_name": "3-PYRIDYLACETIC ACID", "inchikey": "WGNUNYPERJMVRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)", "smiles": "O=C(O)Cc1cccnc1" }, { "compound_id": 2126820, "pref_name": "GCC-4401C", "inchikey": "ZFDKSINSDZTWFU-AWEZNQCLSA-N", "inchi": "InChI=1S/C18H18ClN5O3S/c19-16-6-5-15(28-16)17(25)21-9-14-10-23(18(26)27-14)12-1-3-13(4-2-12)24-8-7-20-11-22-24/h1-6,11,14H,7-10H2,(H,20,22)(H,21,25)/t14-/m0/s1", "smiles": "O=C(NC[C@H]1CN(c2ccc(N3CCNC=N3)cc2)C(=O)O1)c1ccc(Cl)s1" }, { "compound_id": 2318710, "pref_name": "CLIDINIUM", "inchikey": "HOOSGZJRQIVJSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,25H,12-16H2,1H3/q+1", "smiles": "C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2" }, { "compound_id": 2127233, "pref_name": "LOFEXIDINE", "inchikey": "KSMAGQUYOIHWFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12Cl2N2O/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h2-4,7H,5-6H2,1H3,(H,14,15)", "smiles": "CC(Oc1c(Cl)cccc1Cl)C1=NCCN1" }, { "compound_id": 2322208, "pref_name": "ACLIMOSTAT", "inchikey": "QJWJPMLDQYEPPW-AUKZVGPFSA-N", "inchi": "InChI=1S/C26H42N2O6/c1-18(2)5-6-21-25(3,34-21)23-22(30-4)20(7-9-26(23)17-32-26)33-24(29)28-15-19(16-28)8-10-27-11-13-31-14-12-27/h5,19-23H,6-17H2,1-4H3/t20-,21-,22-,23-,25+,26+/m1/s1", "smiles": "CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)N1CC(CCN3CCOCC3)C1)CO2" }, { "compound_id": 2127821, "pref_name": "PHENTOLAMINE", "inchikey": "MRBDMNSDAVCSSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19)", "smiles": "Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1" }, { "compound_id": 2123195, "pref_name": "BETRIXABAN", "inchikey": "XHOLNRLADUSQLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22ClN5O3/c1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(32-3)12-18(19)23(31)28-20-11-8-16(24)13-26-20/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31)", "smiles": "COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1" }, { "compound_id": 2324194, "pref_name": "ADRIFORANT", "inchikey": "ISBHYKVAFKTATD-SNVBAGLBSA-N", "inchi": "InChI=1S/C13H22N6/c1-15-10-4-5-19(8-10)12-6-11(17-13(14)18-12)16-7-9-2-3-9/h6,9-10,15H,2-5,7-8H2,1H3,(H3,14,16,17,18)/t10-/m1/s1", "smiles": "CN[C@@H]1CCN(c2cc(NCC3CC3)nc(N)n2)C1" }, { "compound_id": 2320002, "pref_name": "ISOXSUPRINE", "inchikey": "BMUKKTUHUDJSNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3", "smiles": "CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1" }, { "compound_id": 2126688, "pref_name": "FEDOVAPAGON", "inchikey": "RUOLFWZIFNQQGH-DEOSSOPVSA-N", "inchi": "InChI=1S/C27H34N4O3/c1-19-17-21(25(32)30-15-7-6-10-20-9-4-5-11-23(20)30)13-14-22(19)18-28-27(34)31-16-8-12-24(31)26(33)29(2)3/h4-5,9,11,13-14,17,24H,6-8,10,12,15-16,18H2,1-3H3,(H,28,34)/t24-/m0/s1", "smiles": "Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=O)N(C)C" }, { "compound_id": 2123352, "pref_name": "CEFMENOXIME HYDROCHLORIDE", "inchikey": "MPTNDTIREFCQLK-UNVJPQNDSA-N", "inchi": "InChI=1S/2C16H17N9O5S3.ClH/c2*1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7;/h2*5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29);1H/b2*21-8-;/t2*9-,13-;/m11./s1", "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1.CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1.Cl" }, { "compound_id": 2123772, "pref_name": "DROXIDOPA", "inchikey": "QXWYKJLNLSIPIN-JGVFFNPUSA-N", "inchi": "InChI=1S/C9H11NO5/c10-7(9(14)15)8(13)4-1-2-5(11)6(12)3-4/h1-3,7-8,11-13H,10H2,(H,14,15)/t7-,8+/m0/s1", "smiles": "N[C@H](C(=O)O)[C@H](O)c1ccc(O)c(O)c1" }, { "compound_id": 2123894, "pref_name": "ESTRADIOL VALERATE", "inchikey": "RSEPBGGWRJCQGY-RBRWEJTLSA-N", "inchi": "InChI=1S/C23H32O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,14,18-21,24H,3-6,8,10-13H2,1-2H3/t18-,19-,20+,21+,23+/m1/s1", "smiles": "CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C" }, { "compound_id": 2138162, "pref_name": "THIORIDAZINE-2-SULFONE", "inchikey": "FLGCRGJDQJIJAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N2O2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)26-21-11-10-17(15-19(21)23)27(2,24)25/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3", "smiles": "CN1CCCCC1CCN1c2ccccc2Sc2ccc(S(C)(=O)=O)cc21" }, { "compound_id": 2137853, "pref_name": "4-HYDROXY-4-(3-PYRIDYL)-BUTANOIC ACID", "inchikey": "STZOZPPVGWNSMC-QMMMGPOBSA-N", "inchi": "InChI=1S/C9H11NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6,8,11H,3-4H2,(H,12,13)/t8-/m0/s1", "smiles": "O=C(O)CC[C@H](O)c1cccnc1" }, { "compound_id": 2324645, "pref_name": "GSK-2556286", "inchikey": "AZOFJHATIPDIER-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23N3O3/c1-12-4-3-5-16(13(12)2)24-15-6-8-21(9-7-15)11-14-10-17(22)20-18(23)19-14/h3-5,10,15H,6-9,11H2,1-2H3,(H2,19,20,22,23)", "smiles": "Cc1cccc(OC2CCN(Cc3cc(=O)[nH]c(=O)[nH]3)CC2)c1C" }, { "compound_id": 2320823, "pref_name": "MEPAZINE ACETATE", "inchikey": "COBIOCPXKOZHSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2S.C2H4O2/c1-20-12-6-7-15(13-20)14-21-16-8-2-4-10-18(16)22-19-11-5-3-9-17(19)21;1-2(3)4/h2-5,8-11,15H,6-7,12-14H2,1H3;1H3,(H,3,4)", "smiles": "CC(=O)O.CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1" }, { "compound_id": 2319303, "pref_name": "PREDNISOLONE PHOSPHORIC ACID", "inchikey": "JDOZJEUDSLGTLU-VWUMJDOOSA-N", "inchi": "InChI=1S/C21H29O8P/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h5,7,9,14-16,18,23,25H,3-4,6,8,10-11H2,1-2H3,(H2,26,27,28)/t14-,15-,16-,18+,19-,20-,21-/m0/s1", "smiles": "C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COP(=O)(O)O" }, { "compound_id": 2321567, "pref_name": "TOLONIUM", "inchikey": "KZEUBCUXBNEMSQ-UHFFFAOYSA-O", "inchi": "InChI=1S/C15H15N3S/c1-9-6-13-15(8-11(9)16)19-14-7-10(18(2)3)4-5-12(14)17-13/h4-8,16H,1-3H3/p+1", "smiles": "Cc1cc2nc3ccc(=[N+](C)C)cc-3sc2cc1N" }, { "compound_id": 2324082, "pref_name": "METHICILLIN", "inchikey": "RJQXTJLFIWVMTO-TYNCELHUSA-N", "inchi": "InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/t11-,12+,15-/m1/s1", "smiles": "COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12" }, { "compound_id": 2130970, "pref_name": "FLUPENTIXOL", "inchikey": "NJMYODHXAKYRHW-DVZOWYKESA-N", "inchi": "InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5-", "smiles": "OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1" }, { "compound_id": 2123177, "pref_name": "BESIFLOXACIN HYDROCHLORIDE", "inchikey": "PMQBICKXAAKXAY-HNCPQSOCSA-N", "inchi": "InChI=1S/C19H21ClFN3O3.ClH/c20-15-16-12(18(25)13(19(26)27)9-24(16)11-4-5-11)7-14(21)17(15)23-6-2-1-3-10(22)8-23;/h7,9-11H,1-6,8,22H2,(H,26,27);1H/t10-;/m1./s1", "smiles": "Cl.N[C@@H]1CCCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1" }, { "compound_id": 2320565, "pref_name": "ORP-101", "inchikey": "LEQOVFCHMOTJKU-WJVXOHEGSA-N", "inchi": "InChI=1S/C60H84N2O8/c1-51(2,3)53(7,63)41-31-55-19-21-59(41,65-9)49-57(55)23-25-61(33-35-11-12-35)43(55)29-37-15-17-39(47(69-49)45(37)57)67-27-28-68-40-18-16-38-30-44-56-20-22-60(66-10,42(32-56)54(8,64)52(4,5)6)50-58(56,46(38)48(40)70-50)24-26-62(44)34-36-13-14-36/h15-18,35-36,41-44,49-50,63-64H,11-14,19-34H2,1-10H3/t41-,42-,43-,44-,49-,50-,53+,54+,55-,56-,57+,58+,59-,60-/m1/s1", "smiles": "CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(OCCOc5ccc6c7c5O[C@@H]5[C@]78CCN(CC7CC7)[C@H](C6)[C@]86CC[C@@]5(OC)[C@@H]([C@](C)(O)C(C)(C)C)C6)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5" }, { "compound_id": 2320368, "pref_name": "TAPINAROF", "inchikey": "ZISJNXNHJRQYJO-CMDGGOBGSA-N", "inchi": "InChI=1S/C17H18O2/c1-12(2)17-15(18)10-14(11-16(17)19)9-8-13-6-4-3-5-7-13/h3-12,18-19H,1-2H3/b9-8+", "smiles": "CC(C)c1c(O)cc(/C=C/c2ccccc2)cc1O" }, { "compound_id": 2125732, "pref_name": "ALFACALCIDOL", "inchikey": "OFHCOWSQAMBJIW-AVJTYSNKSA-N", "inchi": "InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,27-/m1/s1", "smiles": "C=C1/C(=C\\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C[C@@H](O)C[C@@H]1O" }, { "compound_id": 2318909, "pref_name": "ACETOPHENAZINE", "inchikey": "WNTYBHLDCKXEOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3", "smiles": "CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2" }, { "compound_id": 2127889, "pref_name": "PR-104", "inchikey": "GZSOKPMDWVRVMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20BrN4O12PS/c1-33(28,29)31-7-5-17(4-2-15)13-11(14(20)16-3-6-30-32(25,26)27)8-10(18(21)22)9-12(13)19(23)24/h8-9H,2-7H2,1H3,(H,16,20)(H2,25,26,27)", "smiles": "CS(=O)(=O)OCCN(CCBr)c1c(C(=O)NCCOP(=O)(O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-]" }, { "compound_id": 2137815, "pref_name": "1-METHYL-4-NITRO-IMIDAZOLE", "inchikey": "HSCOLDQJZRZQMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5N3O2/c1-6-2-4(5-3-6)7(8)9/h2-3H,1H3", "smiles": "Cn1cnc([N+](=O)[O-])c1" }, { "compound_id": 2319448, "pref_name": "SULCARDINE", "inchikey": "SYZGIWXQGIBJGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H33N3O4S/c1-31-22-6-8-23(9-7-22)32(29,30)25-16-19-14-20(17-26-10-2-3-11-26)24(28)21(15-19)18-27-12-4-5-13-27/h6-9,14-15,25,28H,2-5,10-13,16-18H2,1H3", "smiles": "COc1ccc(S(=O)(=O)NCc2cc(CN3CCCC3)c(O)c(CN3CCCC3)c2)cc1" }, { "compound_id": 2125896, "pref_name": "AZELNIDIPINE", "inchikey": "ZKFQEACEUNWPMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H34N4O6/c1-20(2)42-32(38)27-21(3)35-31(34)29(28(27)24-15-10-16-25(17-24)37(40)41)33(39)43-26-18-36(19-26)30(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-17,20,26,28,30,35H,18-19,34H2,1-3H3", "smiles": "CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1" }, { "compound_id": 2130944, "pref_name": "SQ109", "inchikey": "JFIBVDBTCDTBRH-REZTVBANSA-N", "inchi": "InChI=1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3/b17-7+", "smiles": "CC(C)=CCC/C(C)=C/CNCCNC1C2CC3CC(C2)CC1C3" }, { "compound_id": 2128098, "pref_name": "RRX-001", "inchikey": "JODKFOVZURLVTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6BrN3O5/c6-1-4(10)7-2-5(3-7,8(11)12)9(13)14/h1-3H2", "smiles": "O=C(CBr)N1CC([N+](=O)[O-])([N+](=O)[O-])C1" }, { "compound_id": 2138015, "pref_name": "CANRENOIC ACID", "inchikey": "PBKZPPIHUVSDNM-WNHSNXHDSA-N", "inchi": "InChI=1S/C22H30O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25)/t16-,17+,18+,20+,21+,22-/m1/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)CCC(=O)O" }, { "compound_id": 2319432, "pref_name": "BGT-226", "inchikey": "YUXMAKUNSXIEKN-BTJKTKAUSA-N", "inchi": "InChI=1S/C28H25F3N6O2.C4H4O4/c1-35-24-16-33-22-6-3-17(18-4-8-25(39-2)34-15-18)13-20(22)26(24)37(27(35)38)19-5-7-23(21(14-19)28(29,30)31)36-11-9-32-10-12-36;5-3(6)1-2-4(7)8/h3-8,13-16,32H,9-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-", "smiles": "COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c(=O)n4C)cn1.O=C(O)/C=C\\C(=O)O" }, { "compound_id": 2322110, "pref_name": "CEFPIROME", "inchikey": "DKOQGJHPHLTOJR-WHRDSVKCSA-N", "inchi": "InChI=1S/C22H22N6O5S2/c1-33-26-15(13-10-35-22(23)24-13)18(29)25-16-19(30)28-17(21(31)32)12(9-34-20(16)28)8-27-7-3-5-11-4-2-6-14(11)27/h3,5,7,10,16,20H,2,4,6,8-9H2,1H3,(H3-,23,24,25,29,31,32)/b26-15-/t16-,20-/m1/s1", "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1" }, { "compound_id": 2321725, "pref_name": "IODOCARB", "inchikey": "WYVVKGNFXHOCQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11)", "smiles": "CCCCNC(=O)OCC#CI" }, { "compound_id": 2323859, "pref_name": "DEXPANTHENOL", "inchikey": "SNPLKNRPJHDVJA-ZETCQYMHSA-N", "inchi": "InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1", "smiles": "CC(C)(CO)[C@@H](O)C(=O)NCCCO" }, { "compound_id": 2123325, "pref_name": "CARBENICILLIN INDANYL SODIUM", "inchikey": "QFWPXOXWAUAYAB-XZVIDJSISA-M", "inchi": "InChI=1S/C26H26N2O6S.Na/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17;/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32);/q;+1/p-1/t18?,19-,20+,23-;/m1./s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+]" }, { "compound_id": 2123353, "pref_name": "CEFMETAZOLE SODIUM", "inchikey": "BITQGIOJQWZUPL-PBCQUBLHSA-M", "inchi": "InChI=1S/C15H17N7O5S3.Na/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25;/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25);/q;+1/p-1/t13-,15+;/m1./s1", "smiles": "CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21.[Na+]" }, { "compound_id": 2137936, "pref_name": "31-HYDROXY-RIFABUTIN", "inchikey": "PANFHCPHSZTZMK-HWOJVXRRSA-N", "inchi": "InChI=1S/C46H62N4O12/c1-22(2)20-50-17-15-46(16-18-50)48-34-31-32-39(55)27(7)42-33(31)43(57)45(9,62-42)60-19-14-30(59-10)24(4)41(61-28(8)52)26(6)37(53)25(5)38(54)29(21-51)13-11-12-23(3)44(58)47-36(40(32)56)35(34)49-46/h11-14,19,22,24-26,29-30,37-38,41,49,51,53-55H,15-18,20-21H2,1-10H3,(H,47,58)/b13-11+,19-14+,23-12-/t24-,25+,26-,29-,30+,37-,38-,41-,45+/m1/s1", "smiles": "CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\\C=C\\[C@H](CO)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O" }, { "compound_id": 2321052, "pref_name": "PAXALISIB", "inchikey": "LGWACEZVCMBSKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N8O2/c1-18(2)16-22-12-14(25-3-6-27-7-4-25)23-13(11-9-20-17(19)21-10-11)24-15(12)26(16)5-8-28-18/h9-10H,3-8H2,1-2H3,(H2,19,20,21)", "smiles": "CC1(C)OCCn2c1nc1c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12" }, { "compound_id": 2137865, "pref_name": "DECARBOXYLATION METABOLITE", "inchikey": "BOEXMTMUPVZHFH-MRVPVSSYSA-N", "inchi": "InChI=1S/C15H14I3NO2/c1-8(19)4-9-5-12(17)15(13(18)6-9)21-10-2-3-14(20)11(16)7-10/h2-3,5-8,20H,4,19H2,1H3/t8-/m1/s1", "smiles": "C[C@@H](N)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1" }, { "compound_id": 2128458, "pref_name": "TIAGABINE", "inchikey": "PBJUNZJWGZTSKL-MRXNPFEDSA-N", "inchi": "InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1", "smiles": "Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C" }, { "compound_id": 2126637, "pref_name": "ESLICARBAZEPINE", "inchikey": "BMPDWHIDQYTSHX-AWEZNQCLSA-N", "inchi": "InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19)/t14-/m0/s1", "smiles": "NC(=O)N1c2ccccc2C[C@H](O)c2ccccc21" }, { "compound_id": 2319061, "pref_name": "NALTALIMIDE", "inchikey": "DHAITNWJDOSRBU-RCSSWNHXSA-N", "inchi": "InChI=1S/C28H28N2O5/c31-20-8-7-16-13-21-28(34)10-9-19(30-25(32)17-3-1-2-4-18(17)26(30)33)24-27(28,22(16)23(20)35-24)11-12-29(21)14-15-5-6-15/h1-4,7-8,15,19,21,24,31,34H,5-6,9-14H2/t19-,21?,24?,27+,28-/m1/s1", "smiles": "O=C1c2ccccc2C(=O)N1[C@@H]1CC[C@@]2(O)C3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)C1O5" }, { "compound_id": 2128579, "pref_name": "TYROSINE", "inchikey": "OUYCCCASQSFEME-QMMMGPOBSA-N", "inchi": "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1", "smiles": "N[C@@H](Cc1ccc(O)cc1)C(=O)O" }, { "compound_id": 2124344, "pref_name": "IODOXAMATE MEGLUMINE", "inchikey": "LNBGFESBSAEKAE-VRWDCWMNSA-N", "inchi": "InChI=1S/C26H26I6N2O10.2C7H17NO5/c27-13-11-15(29)23(21(31)19(13)25(37)38)33-17(35)1-3-41-5-7-43-9-10-44-8-6-42-4-2-18(36)34-24-16(30)12-14(28)20(22(24)32)26(39)40;2*1-8-2-4(10)6(12)7(13)5(11)3-9/h11-12H,1-10H2,(H,33,35)(H,34,36)(H,37,38)(H,39,40);2*4-13H,2-3H2,1H3/t;2*4-,5+,6+,7+/m.00/s1", "smiles": "CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(CCOCCOCCOCCOCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I" }, { "compound_id": 2321493, "pref_name": "EXATECAN", "inchikey": "ZVYVPGLRVWUPMP-FYSMJZIKSA-N", "inchi": "InChI=1S/C24H22FN3O4/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19/h6-7,16,31H,3-5,8-9,26H2,1-2H3/t16-,24-/m0/s1", "smiles": "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N)CC3" }, { "compound_id": 2321625, "pref_name": "NOLATREXED", "inchikey": "XHWRWCSCBDLOLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N4OS/c1-8-2-3-10-11(13(19)18-14(15)17-10)12(8)20-9-4-6-16-7-5-9/h2-7H,1H3,(H3,15,17,18,19)", "smiles": "Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccncc1" }, { "compound_id": 2137730, "pref_name": "3-CARBOXYIBUPROFEN", "inchikey": "DIVLBIVDYADZPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O4/c1-8(12(14)15)7-10-3-5-11(6-4-10)9(2)13(16)17/h3-6,8-9H,7H2,1-2H3,(H,14,15)(H,16,17)", "smiles": "CC(Cc1ccc(C(C)C(=O)O)cc1)C(=O)O" }, { "compound_id": 2137734, "pref_name": "5-HYDROXYKETAMINE", "inchikey": "GJRAGJDIUMHOLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16ClNO2/c1-15-13(7-6-9(16)8-12(13)17)10-4-2-3-5-11(10)14/h2-5,9,15-16H,6-8H2,1H3", "smiles": "CNC1(c2ccccc2Cl)CCC(O)CC1=O" }, { "compound_id": 2125871, "pref_name": "ATOSIBAN", "inchikey": "VWXRQYYUEIYXCZ-OBIMUBPZSA-N", "inchi": "InChI=1S/C43H67N11O12S2/c1-5-23(3)35-41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57)22-68-67-18-15-34(58)48-28(39(61)52-35)19-25-11-13-26(14-12-25)66-6-2/h11-14,23-24,27-31,35-36,55H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63)/t23-,24+,27-,28+,29-,30-,31-,35-,36-/m0/s1", "smiles": "CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1" }, { "compound_id": 2128498, "pref_name": "TOLPERISONE", "inchikey": "FSKFPVLPFLJRQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23NO/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17/h6-9,14H,3-5,10-12H2,1-2H3", "smiles": "Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1" }, { "compound_id": 2123970, "pref_name": "FENTANYL CITRATE", "inchikey": "IVLVTNPOHDFFCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N2O.C6H8O7/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-12,21H,2,13-18H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)", "smiles": "CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O" }, { "compound_id": 2138221, "pref_name": "SQ-31,945", "inchikey": "QKTMHYRKOJXRLQ-AEIVNDRXSA-N", "inchi": "InChI=1S/C23H38O10/c1-4-10(2)23(32)33-16-9-15(26)21(30)19-18(16)14(11(3)20(29)22(19)31)6-5-12(24)7-13(25)8-17(27)28/h10-16,18,20-21,24-26,29-31H,4-9H2,1-3H3,(H,27,28)/t10-,11+,12+,13+,14-,15-,16-,18-,20-,21-/m0/s1", "smiles": "CC[C@H](C)C(=O)O[C@H]1C[C@H](O)[C@H](O)C2=C(O)[C@@H](O)[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21" }, { "compound_id": 2127168, "pref_name": "LERCANIDIPINE", "inchikey": "ZDXUKAKRHYTAKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H41N3O6/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-19,22,30,33,37H,20-21,23H2,1-6H3", "smiles": "COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1" }, { "compound_id": 2128671, "pref_name": "VINDESINE", "inchikey": "HHJUWIANJFBDHT-KOTLKJBCSA-N", "inchi": "InChI=1S/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/t25-,34+,35-,36-,39+,40-,41-,42+,43+/m1/s1", "smiles": "CC[C@]1(O)C[C@H]2C[N@](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1" }, { "compound_id": 2322385, "pref_name": "NOMEGESTROL", "inchikey": "KZUIYQJTUIACIG-YBZCJVABSA-N", "inchi": "InChI=1S/C21H28O3/c1-12-10-18-16(15-5-4-14(23)11-17(12)15)6-8-20(3)19(18)7-9-21(20,24)13(2)22/h10-11,15-16,18-19,24H,4-9H2,1-3H3/t15-,16-,18-,19+,20+,21+/m1/s1", "smiles": "CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C" }, { "compound_id": 2128282, "pref_name": "STREPTOMYCIN", "inchikey": "UCSJYZPVAKXKNQ-HZYVHMACSA-N", "inchi": "InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1", "smiles": "CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](N=C(N)N)[C@H](O)[C@@H](N=C(N)N)[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O" }, { "compound_id": 2128497, "pref_name": "TOFOGLIFLOZIN", "inchikey": "VWVKUNOPTJGDOB-BDHVOXNPSA-N", "inchi": "InChI=1S/C22H26O6/c1-2-13-3-5-14(6-4-13)9-15-7-8-16-12-27-22(17(16)10-15)21(26)20(25)19(24)18(11-23)28-22/h3-8,10,18-21,23-26H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22+/m1/s1", "smiles": "CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1" }, { "compound_id": 2123267, "pref_name": "CABOZANTINIB S-MALATE", "inchikey": "HFCFMRYTXDINDK-WNQIDUERSA-N", "inchi": "InChI=1S/C28H24FN3O5.C4H6O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18;5-2(4(8)9)1-3(6)7/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34);2,5H,1H2,(H,6,7)(H,8,9)/t;2-/m.0/s1", "smiles": "COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC.O=C(O)C[C@H](O)C(=O)O" }, { "compound_id": 2320321, "pref_name": "2-DEOXY-D-GLUCOSE", "inchikey": "PMMURAAUARKVCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2", "smiles": "OCC1OC(O)CC(O)C1O" }, { "compound_id": 2126191, "pref_name": "CEFTOBIPROLE MEDOCARIL", "inchikey": "HFTSMHTWUFCYMJ-FDNJTQOMSA-N", "inchi": "InChI=1S/C26H26N8O11S2/c1-10-14(45-26(41)44-10)8-43-25(40)32-4-3-13(7-32)33-5-2-11(20(33)36)6-12-9-46-22-16(21(37)34(22)17(12)23(38)39)28-19(35)15(30-42)18-29-24(27)47-31-18/h6,13,16,22,42H,2-5,7-9H2,1H3,(H,28,35)(H,38,39)(H2,27,29,31)/b11-6+,30-15+/t13-,16-,22-/m1/s1", "smiles": "Cc1oc(=O)oc1COC(=O)N1CC[C@@H](N2CC/C(=C\\C3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)/C(=N/O)c5nsc(N)n5)[C@H]4SC3)C2=O)C1" }, { "compound_id": 2125599, "pref_name": "VILAZODONE HYDROCHLORIDE", "inchikey": "RPZBRGFNBNQSOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27N5O2.ClH/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32;/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32);1H", "smiles": "Cl.N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1" }, { "compound_id": 2138065, "pref_name": "HALOPERIDOL N-DEALKYLATED METABOLITE", "inchikey": "LZAYOZUFUAMFLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14ClNO/c12-10-3-1-9(2-4-10)11(14)5-7-13-8-6-11/h1-4,13-14H,5-8H2", "smiles": "OC1(c2ccc(Cl)cc2)CCNCC1" }, { "compound_id": 2137678, "pref_name": "3-HYDROXYIBUPROFEN", "inchikey": "HFAIHLSDLUYLQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O3/c1-9(8-14)7-11-3-5-12(6-4-11)10(2)13(15)16/h3-6,9-10,14H,7-8H2,1-2H3,(H,15,16)", "smiles": "CC(CO)Cc1ccc(C(C)C(=O)O)cc1" }, { "compound_id": 2321147, "pref_name": "L-KYNURENINE", "inchikey": "YGPSJZOEDVAXAB-QMMMGPOBSA-N", "inchi": "InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1", "smiles": "Nc1ccccc1C(=O)C[C@H](N)C(=O)O" }, { "compound_id": 2320912, "pref_name": "LURTOTECAN", "inchikey": "RVFGKBWWUQOIOU-NDEPHWFRSA-N", "inchi": "InChI=1S/C28H30N4O6/c1-3-28(35)20-11-22-25-18(14-32(22)26(33)19(20)15-38-27(28)34)17(13-31-6-4-30(2)5-7-31)16-10-23-24(12-21(16)29-25)37-9-8-36-23/h10-12,35H,3-9,13-15H2,1-2H3/t28-/m0/s1", "smiles": "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CN1CCN(C)CC1)OCCO3" }, { "compound_id": 2124442, "pref_name": "LATANOPROSTENE BUNOD", "inchikey": "LOVMMUBRQUFEAH-UIEAZXIASA-N", "inchi": "InChI=1S/C27H41NO8/c29-22(15-14-21-10-4-3-5-11-21)16-17-24-23(25(30)20-26(24)31)12-6-1-2-7-13-27(32)35-18-8-9-19-36-28(33)34/h1,3-6,10-11,22-26,29-31H,2,7-9,12-20H2/b6-1-/t22-,23+,24+,25-,26+/m0/s1", "smiles": "O=C(CCC/C=C\\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCc1ccccc1)OCCCCO[N+](=O)[O-]" }, { "compound_id": 2138163, "pref_name": "DEBENZYLATED LAPATINIB", "inchikey": "SVTCWAMLLWYBEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21ClN4O4S/c1-32(29,30)9-8-24-12-16-4-7-21(31-16)14-2-5-19-17(10-14)22(26-13-25-19)27-15-3-6-20(28)18(23)11-15/h2-7,10-11,13,24,28H,8-9,12H2,1H3,(H,25,26,27)", "smiles": "CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(O)c(Cl)c4)c3c2)o1" }, { "compound_id": 2320511, "pref_name": "ERLOSAMIDE", "inchikey": "VPPJLAIAVCUEMN-GFCCVEGCSA-N", "inchi": "InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16)/t12-/m1/s1", "smiles": "COC[C@@H](NC(C)=O)C(=O)NCc1ccccc1" }, { "compound_id": 2125424, "pref_name": "TERIPARATIDE", "inchikey": "OGBMKVWORPGQRR-UMXFMPSGSA-N", "inchi": "InChI=1S/C181H291N55O51S2/c1-21-96(18)146(236-160(267)114(48-53-141(250)251)212-174(281)132(84-239)232-177(284)143(93(12)13)233-147(254)103(185)82-237)178(285)216-111(45-50-134(187)241)155(262)219-119(65-90(6)7)163(270)213-116(55-62-289-20)158(265)224-124(71-100-79-196-86-203-100)167(274)226-126(73-135(188)242)169(276)217-117(63-88(2)3)148(255)201-81-138(245)205-105(39-27-30-56-182)149(256)223-123(70-99-78-195-85-202-99)166(273)221-121(67-92(10)11)164(271)225-128(75-137(190)244)171(278)231-131(83-238)173(280)214-115(54-61-288-19)157(264)210-112(46-51-139(246)247)153(260)208-109(43-34-60-199-181(193)194)159(266)234-144(94(14)15)175(282)215-113(47-52-140(248)249)156(263)222-122(69-98-77-200-104-38-26-25-37-102(98)104)165(272)220-120(66-91(8)9)161(268)209-108(42-33-59-198-180(191)192)151(258)206-106(40-28-31-57-183)150(257)207-107(41-29-32-58-184)152(259)218-118(64-89(4)5)162(269)211-110(44-49-133(186)240)154(261)228-129(76-142(252)253)172(279)235-145(95(16)17)176(283)229-125(72-101-80-197-87-204-101)168(275)227-127(74-136(189)243)170(277)230-130(179(286)287)68-97-35-23-22-24-36-97/h22-26,35-38,77-80,85-96,103,105-132,143-146,200,237-239H,21,27-34,39-76,81-84,182-185H2,1-20H3,(H2,186,240)(H2,187,241)(H2,188,242)(H2,189,243)(H2,190,244)(H,195,202)(H,196,203)(H,197,204)(H,201,255)(H,205,245)(H,206,258)(H,207,257)(H,208,260)(H,209,268)(H,210,264)(H,211,269)(H,212,281)(H,213,270)(H,214,280)(H,215,282)(H,216,285)(H,217,276)(H,218,259)(H,219,262)(H,220,272)(H,221,273)(H,222,263)(H,223,256)(H,224,265)(H,225,271)(H,226,274)(H,227,275)(H,228,261)(H,229,283)(H,230,277)(H,231,278)(H,232,284)(H,233,254)(H,234,266)(H,235,279)(H,236,267)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,286,287)(H4,191,192,198)(H4,193,194,199)/t96-,103-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,143-,144-,145-,146-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)C(C)C" }, { "compound_id": 2125829, "pref_name": "ARAMCHOL", "inchikey": "SHKXZIQNFMOPBS-OOMQYRRCSA-N", "inchi": "InChI=1S/C44H79NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-40(48)45-34-27-28-43(3)33(29-34)30-38(46)42-36-25-24-35(32(2)23-26-41(49)50)44(36,4)39(47)31-37(42)43/h32-39,42,46-47H,5-31H2,1-4H3,(H,45,48)(H,49,50)/t32-,33+,34+,35-,36+,37+,38-,39+,42+,43+,44-/m1/s1", "smiles": "CCCCCCCCCCCCCCCCCCCC(=O)N[C@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCC(=O)O" }, { "compound_id": 2324245, "pref_name": "VIPIVOTIDE TETRAXETAN", "inchikey": "JBHPLHATEXGMQR-LFWIOBPJSA-N", "inchi": "InChI=1S/C49H71N9O16/c59-40(28-55-17-19-56(29-42(62)63)21-23-58(31-44(66)67)24-22-57(20-18-55)30-43(64)65)51-27-32-8-12-35(13-9-32)45(68)52-39(26-33-10-11-34-5-1-2-6-36(34)25-33)46(69)50-16-4-3-7-37(47(70)71)53-49(74)54-38(48(72)73)14-15-41(60)61/h1-2,5-6,10-11,25,32,35,37-39H,3-4,7-9,12-24,26-31H2,(H,50,69)(H,51,59)(H,52,68)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,70,71)(H,72,73)(H2,53,54,74)/t32-,35-,37-,38-,39-/m0/s1", "smiles": "O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H]1CC[C@H](CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1)C(=O)O)C(=O)O" }, { "compound_id": 2126033, "pref_name": "BMS-911543", "inchikey": "JCINBYQJBYJGDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N8O/c1-5-30-17(23(32)31(14-6-7-14)15-8-9-15)11-16-20-19(24-12-28(20)3)21(26-22(16)30)25-18-10-13(2)29(4)27-18/h10-12,14-15H,5-9H2,1-4H3,(H,25,26,27)", "smiles": "CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21" }, { "compound_id": 2125794, "pref_name": "ANAGRELIDE", "inchikey": "OTBXOEAOVRKTNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16)", "smiles": "O=C1CN2Cc3c(ccc(Cl)c3Cl)N=C2N1" }, { "compound_id": 2320772, "pref_name": "DENUFOSOL", "inchikey": "FPNPSEMJLALQSA-MIYUEGBISA-N", "inchi": "InChI=1S/C18H27N5O21P4/c19-11-1-3-22(17(28)20-11)13-5-8(24)9(40-13)6-38-45(30,31)42-47(34,35)44-48(36,37)43-46(32,33)39-7-10-14(26)15(27)16(41-10)23-4-2-12(25)21-18(23)29/h1-4,8-10,13-16,24,26-27H,5-7H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)(H2,19,20,28)(H,21,25,29)/t8-,9+,10+,13+,14+,15+,16+/m0/s1", "smiles": "Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)O2)c(=O)n1" }, { "compound_id": 2123653, "pref_name": "DEXTROAMPHETAMINE SULFATE", "inchikey": "PYHRZPFZZDCOPH-QXGOIDDHSA-N", "inchi": "InChI=1S/2C9H13N.H2O4S/c2*1-8(10)7-9-5-3-2-4-6-9;1-5(2,3)4/h2*2-6,8H,7,10H2,1H3;(H2,1,2,3,4)/t2*8-;/m00./s1", "smiles": "C[C@H](N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.O=S(=O)(O)O" }, { "compound_id": 2319691, "pref_name": "ACETARSONE", "inchikey": "ODFJOVXVLFUVNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10AsNO5/c1-5(11)10-7-4-6(9(13,14)15)2-3-8(7)12/h2-4,12H,1H3,(H,10,11)(H2,13,14,15)", "smiles": "CC(=O)Nc1cc([As](=O)(O)O)ccc1O" }, { "compound_id": 2324425, "pref_name": "SALMETEROL XINAFOATE", "inchikey": "XTZNCVSCVHTPAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H37NO4.C11H8O3/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21;12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2;1-6,12H,(H,13,14)", "smiles": "O=C(O)c1ccc2ccccc2c1O.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O" }, { "compound_id": 2318839, "pref_name": "MUZOLIMINE", "inchikey": "RLWRMIYXDPXIEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11Cl2N3O/c1-6(16-11(17)5-10(14)15-16)7-2-3-8(12)9(13)4-7/h2-4,6H,5H2,1H3,(H2,14,15)", "smiles": "CC(c1ccc(Cl)c(Cl)c1)N1N=C(N)CC1=O" }, { "compound_id": 2125633, "pref_name": "ZONISAMIDE", "inchikey": "UBQNRHZMVUUOMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)", "smiles": "N=S(=O)(O)Cc1noc2ccccc12" }, { "compound_id": 2324076, "pref_name": "TIDEGLUSIB", "inchikey": "PMJIHLSCWIDGMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14N2O2S/c22-18-20(13-14-7-2-1-3-8-14)19(23)24-21(18)17-12-6-10-15-9-4-5-11-16(15)17/h1-12H,13H2", "smiles": "O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1" }, { "compound_id": 2324004, "pref_name": "ETONOGESTREL", "inchikey": "GCKFUYQCUCGESZ-BPIQYHPVSA-N", "inchi": "InChI=1S/C22H28O2/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,24)5-2/h2,12,17-20,24H,3-4,6-11,13H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC" }, { "compound_id": 2123106, "pref_name": "AVATROMBOPAG MALEATE", "inchikey": "MISPBGHDNZYFNM-BTJKTKAUSA-N", "inchi": "InChI=1S/C29H34Cl2N6O3S2.C4H4O4/c30-20-15-23(41-17-20)24-27(37-12-10-35(11-13-37)21-4-2-1-3-5-21)42-29(33-24)34-26(38)19-14-22(31)25(32-16-19)36-8-6-18(7-9-36)28(39)40;5-3(6)1-2-4(7)8/h14-18,21H,1-13H2,(H,39,40)(H,33,34,38);1-2H,(H,5,6)(H,7,8)/b;2-1-", "smiles": "O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1.O=C(O)/C=C\\C(=O)O" }, { "compound_id": 2138148, "pref_name": "N2,N2,N4-TRIMETHYLMELAMINE", "inchikey": "KOTLUXGSMFWUKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N6/c1-8-5-9-4(7)10-6(11-5)12(2)3/h1-3H3,(H3,7,8,9,10,11)", "smiles": "CNc1nc(N)nc(N(C)C)n1" }, { "compound_id": 2320686, "pref_name": "PIRBUTEROL", "inchikey": "VQDBNKDJNJQRDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N2O3/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h4-5,11,13,15-17H,6-7H2,1-3H3", "smiles": "CC(C)(C)NCC(O)c1ccc(O)c(CO)n1" }, { "compound_id": 2127618, "pref_name": "ONALESPIB LACTATE", "inchikey": "VYRWEWHOAMGLLW-WNQIDUERSA-N", "inchi": "InChI=1S/C24H31N3O3.C3H6O3/c1-16(2)20-11-21(23(29)12-22(20)28)24(30)27-14-18-5-4-17(10-19(18)15-27)13-26-8-6-25(3)7-9-26;1-2(4)3(5)6/h4-5,10-12,16,28-29H,6-9,13-15H2,1-3H3;2,4H,1H3,(H,5,6)/t;2-/m.0/s1", "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O.C[C@H](O)C(=O)O" }, { "compound_id": 2320394, "pref_name": "CEFPIRAMIDE", "inchikey": "PWAUCHMQEXVFJR-PMAPCBKXSA-N", "inchi": "InChI=1S/C25H24N8O7S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)/t17-,18-,23-/m1/s1", "smiles": "Cc1cc(O)c(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)cn1" }, { "compound_id": 2122870, "pref_name": "ACLIDINIUM BROMIDE", "inchikey": "XLAKJQPTOJHYDR-QTQXQZBYSA-M", "inchi": "InChI=1S/C26H30NO4S2.BrH/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21;/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2;1H/q+1;/p-1/t20?,22-,27?;/m0./s1", "smiles": "O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-]" }, { "compound_id": 2126398, "pref_name": "DARAPLADIB", "inchikey": "WDPFJWLDPVQCAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3", "smiles": "CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2" }, { "compound_id": 2124445, "pref_name": "LEFAMULIN ACETATE", "inchikey": "WSMXIQXWHPSVDE-ZPJPNJFZSA-N", "inchi": "InChI=1S/C28H45NO5S.C2H4O2/c1-6-26(4)14-22(34-23(32)15-35-21-8-7-18(29)13-20(21)31)27(5)16(2)9-11-28(17(3)25(26)33)12-10-19(30)24(27)28;1-2(3)4/h6,16-18,20-22,24-25,31,33H,1,7-15,29H2,2-5H3;1H3,(H,3,4)/t16-,17+,18-,20-,21-,22-,24+,25+,26-,27+,28+;/m1./s1", "smiles": "C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@@H](N)C[C@H]2O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.CC(=O)O" }, { "compound_id": 2124163, "pref_name": "HEXOCYCLIUM METHYLSULFATE", "inchikey": "NSILVESQCSUIAJ-UHFFFAOYSA-M", "inchi": "InChI=1S/C20H33N2O.CH4O4S/c1-22(2)15-13-21(14-16-22)17-20(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19;1-5-6(2,3)4/h3,5-6,9-10,19,23H,4,7-8,11-17H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1", "smiles": "COS(=O)(=O)[O-].C[N+]1(C)CCN(CC(O)(c2ccccc2)C2CCCCC2)CC1" }, { "compound_id": 2137926, "pref_name": "4-KETO CYCLOPHOSPHAMIDE", "inchikey": "VBMZHOCORXMDJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13Cl2N2O3P/c8-2-4-11(5-3-9)15(13)10-7(12)1-6-14-15/h1-6H2,(H,10,12,13)", "smiles": "O=C1CCOP(=O)(N(CCCl)CCCl)N1" }, { "compound_id": 2321335, "pref_name": "DECAMETHONIUM", "inchikey": "MTCUAOILFDZKCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2", "smiles": "C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C" }, { "compound_id": 2125078, "pref_name": "PROPIOLACTONE", "inchikey": "VEZXCJBBBCKRPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2", "smiles": "O=C1CCO1" }, { "compound_id": 2318934, "pref_name": "ECONAZOLE", "inchikey": "LEZWWPYKPKIXLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2", "smiles": "Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1" }, { "compound_id": 2124866, "pref_name": "OXYMETHOLONE", "inchikey": "ICMWWNHDUZJFDW-DHODBPELSA-N", "inchi": "InChI=1S/C21H32O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,22,24H,4-11H2,1-3H3/b13-12-/t14-,15+,16-,17-,19-,20-,21-/m0/s1", "smiles": "C[C@]12C/C(=C/O)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O" }, { "compound_id": 2324100, "pref_name": "SOLCITINIB", "inchikey": "MPYACSQFXVMWNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N5O2/c1-22(2)12-26(13-22)20(29)16-10-6-14(7-11-16)17-4-3-5-18-23-21(25-27(17)18)24-19(28)15-8-9-15/h3-7,10-11,15H,8-9,12-13H2,1-2H3,(H,24,25,28)", "smiles": "CC1(C)CN(C(=O)c2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)C1" }, { "compound_id": 2126660, "pref_name": "ETRASIMOD", "inchikey": "MVGWUTBTXDYMND-QGZVFWFLSA-N", "inchi": "InChI=1S/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32)/t17-/m1/s1", "smiles": "O=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21" }, { "compound_id": 2324234, "pref_name": "ABX-196", "inchikey": "VITDDUXZOHEQMU-BYSUZVQFSA-N", "inchi": "InChI=1S/C50H98N2O9/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-45(55)52-42(40-60-50-49(59)48(58)47(57)44(61-50)39-51-41(3)53)46(56)43(54)37-35-33-31-29-27-17-15-13-11-9-7-5-2/h42-44,46-50,54,56-59H,4-40H2,1-3H3,(H,51,53)(H,52,55)/t42-,43+,44+,46-,47-,48-,49+,50-/m0/s1", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CNC(C)=O)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC" }, { "compound_id": 2138094, "pref_name": "2'-HYDROXYNICOTINE", "inchikey": "BOQRPPFUUSHFGW-SNVBAGLBSA-N", "inchi": "InChI=1S/C10H14N2O/c1-12-7-3-5-10(12,13)9-4-2-6-11-8-9/h2,4,6,8,13H,3,5,7H2,1H3/t10-/m1/s1", "smiles": "CN1CCC[C@@]1(O)c1cccnc1" }, { "compound_id": 2322058, "pref_name": "GLPG-1205", "inchikey": "IRBAWVGZNJIROV-SFHVURJKSA-N", "inchi": "InChI=1S/C22H22N2O4/c25-22-23-21(28-14-18-13-26-9-10-27-18)12-20-19-6-5-16(4-3-15-1-2-15)11-17(19)7-8-24(20)22/h5-6,11-12,15,18H,1-2,7-10,13-14H2/t18-/m0/s1", "smiles": "O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(C#CC3CC3)ccc1-2" }, { "compound_id": 2125076, "pref_name": "PROPANTHELINE BROMIDE", "inchikey": "XLBIBBZXLMYSFF-UHFFFAOYSA-M", "inchi": "InChI=1S/C23H30NO3.BrH/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22;/h6-13,16-17,22H,14-15H2,1-5H3;1H/q+1;/p-1", "smiles": "CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C.[Br-]" }, { "compound_id": 2318769, "pref_name": "LXR-623", "inchikey": "KYWWJENKIMRJBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H12ClF5N2/c22-18-10-15(24)9-6-13(18)11-29-20(12-4-7-14(23)8-5-12)16-2-1-3-17(19(16)28-29)21(25,26)27/h1-10H,11H2", "smiles": "Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccc(F)cc2Cl)cc1" }, { "compound_id": 2125630, "pref_name": "ZOLEDRONIC ACID", "inchikey": "XRASPMIURGNCCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)", "smiles": "O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O" }, { "compound_id": 2125868, "pref_name": "ATOGEPANT", "inchikey": "QIVUCLWGARAQIO-OLIXTKCUSA-N", "inchi": "InChI=1S/C29H23F6N5O3/c1-13-16(22-18(30)4-5-19(31)23(22)32)8-20(26(42)40(13)12-29(33,34)35)38-25(41)15-7-14-9-28(10-21(14)37-11-15)17-3-2-6-36-24(17)39-27(28)43/h2-7,11,13,16,20H,8-10,12H2,1H3,(H,38,41)(H,36,39,43)/t13-,16-,20+,28+/m1/s1", "smiles": "C[C@@H]1[C@H](c2c(F)ccc(F)c2F)C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F" }, { "compound_id": 2125527, "pref_name": "TRIFLUPROMAZINE HYDROCHLORIDE", "inchikey": "FTNWXGFYRHWUKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19F3N2S.ClH/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21;/h3-4,6-9,12H,5,10-11H2,1-2H3;1H", "smiles": "CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21.Cl" }, { "compound_id": 2320199, "pref_name": "POTASH, SULFURATED", "inchikey": "PFSBHPPVZHPSCB-UHFFFAOYSA-L", "inchi": "InChI=1S/4K.H2O3S2.S/c;;;;1-5(2,3)4;/h;;;;(H2,1,2,3,4);/q;;2*+1;;/p-2", "smiles": "O=S([O-])([O-])=S.[K+].[K+].[K]S[K]" }, { "compound_id": 2320224, "pref_name": "BECLABUVIR", "inchikey": "ZTTKEBYSXUCBSE-VSBZUFFNSA-N", "inchi": "InChI=1S/C36H45N5O5S/c1-38(2)47(44,45)37-34(42)23-10-14-28-31(16-23)40-21-36(35(43)41-24-11-12-25(41)20-39(3)19-24)18-30(36)29-17-26(46-4)13-15-27(29)33(40)32(28)22-8-6-5-7-9-22/h10,13-17,22,24-25,30H,5-9,11-12,18-21H2,1-4H3,(H,37,42)/t24?,25?,30-,36-/m0/s1", "smiles": "COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21" }, { "compound_id": 2128120, "pref_name": "SALVIANOLIC ACID A", "inchikey": "YMGFTDKNIWPMGF-UCPJVGPRSA-N", "inchi": "InChI=1S/C26H22O10/c27-18-7-2-14(11-21(18)30)1-6-17-16(4-9-20(29)25(17)33)5-10-24(32)36-23(26(34)35)13-15-3-8-19(28)22(31)12-15/h1-12,23,27-31,33H,13H2,(H,34,35)/b6-1+,10-5+/t23-/m1/s1", "smiles": "O=C(/C=C/c1ccc(O)c(O)c1/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O" }, { "compound_id": 2125535, "pref_name": "TRIMETHOPRIM", "inchikey": "IEDVJHCEMCRBQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)", "smiles": "COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC" }, { "compound_id": 2127905, "pref_name": "PRESATOVIR", "inchikey": "GOFXWTVKPWJNGD-UWJYYQICSA-N", "inchi": "InChI=1S/C24H30ClN7O3S/c1-15-13-32-22(27-23(15)30-10-8-17(26)14-30)12-20(28-32)21-5-3-4-9-31(21)24(33)18-11-16(25)6-7-19(18)29-36(2,34)35/h6-7,11-13,17,21,29H,3-5,8-10,14,26H2,1-2H3/t17-,21-/m0/s1", "smiles": "Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC[C@H](N)C1" }, { "compound_id": 2321206, "pref_name": "CANNABINOL", "inchikey": "VBGLYOIFKLUMQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9-13,22H,5-8H2,1-4H3", "smiles": "CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2" }, { "compound_id": 2127080, "pref_name": "JNJ-26489112", "inchikey": "KXSAIQPPGSSNKX-ZETCQYMHSA-N", "inchi": "InChI=1S/C9H11ClN2O4S/c10-6-1-2-8-9(3-6)15-5-7(16-8)4-12-17(11,13)14/h1-3,7,12H,4-5H2,(H2,11,13,14)/t7-/m0/s1", "smiles": "NS(=O)(=O)NC[C@H]1COc2cc(Cl)ccc2O1" }, { "compound_id": 2127915, "pref_name": "PROCAINE", "inchikey": "MFDFERRIHVXMIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3", "smiles": "CCN(CC)CCOC(=O)c1ccc(N)cc1" }, { "compound_id": 2124108, "pref_name": "GLIPIZIDE", "inchikey": "ZJJXGWJIGJFDTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)", "smiles": "Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1" }, { "compound_id": 2123337, "pref_name": "CARMUSTINE", "inchikey": "DLGOEMSEDOSKAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)", "smiles": "O=NN(CCCl)C(=O)NCCCl" }, { "compound_id": 2124757, "pref_name": "NEOSTIGMINE METHYLSULFATE", "inchikey": "OSZNNLWOYWAHSS-UHFFFAOYSA-M", "inchi": "InChI=1S/C12H19N2O2.CH4O4S/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5;1-5-6(2,3)4/h6-9H,1-5H3;1H3,(H,2,3,4)/q+1;/p-1", "smiles": "CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.COS(=O)(=O)[O-]" }, { "compound_id": 2126077, "pref_name": "BRIVANIB", "inchikey": "WCWUXEGQKLTGDX-LLVKDONJSA-N", "inchi": "InChI=1S/C19H19FN4O3/c1-10-6-13-14(23-10)4-5-15(17(13)20)27-19-18-12(3)16(26-8-11(2)25)7-24(18)22-9-21-19/h4-7,9,11,23,25H,8H2,1-3H3/t11-/m1/s1", "smiles": "Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1" }, { "compound_id": 2321883, "pref_name": "POTASSIUM SODIUM TARTRATE", "inchikey": "VZOPRCCTKLAGPN-ZFJVMAEJSA-L", "inchi": "InChI=1S/C4H6O6.K.Na.4H2O/c5-1(3(7)8)2(6)4(9)10;;;;;;/h1-2,5-6H,(H,7,8)(H,9,10);;;4*1H2/q;2*+1;;;;/p-2/t1-,2-;;;;;;/m1....../s1", "smiles": "O.O.O.O.O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-].[K+].[Na+]" }, { "compound_id": 2128407, "pref_name": "TELCAGEPANT", "inchikey": "CGDZXLJGHVKVIE-DNVCBOLYSA-N", "inchi": "InChI=1S/C26H27F5N6O3/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40)/t15-,19-/m1/s1", "smiles": "O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(O)nc3ncccc32)CC1" }, { "compound_id": 2137615, "pref_name": "BEAT-AMINOISOBUTYRIC ACID", "inchikey": "QCHPKSFMDHPSNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)", "smiles": "CC(CN)C(=O)O" }, { "compound_id": 2126795, "pref_name": "FUSIDIC ACID", "inchikey": "IECPWNUMDGFDKC-MZJAQBGESA-N", "inchi": "InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1", "smiles": "CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\\CCC=C(C)C)C(=O)O" }, { "compound_id": 2320273, "pref_name": "AZD-5438", "inchikey": "WJRRGYBTGDJBFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N5O2S/c1-12(2)23-13(3)20-11-17(23)16-9-10-19-18(22-16)21-14-5-7-15(8-6-14)26(4,24)25/h5-12H,1-4H3,(H,19,21,22)", "smiles": "Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C" }, { "compound_id": 2138230, "pref_name": "ACRYLIC ACID", "inchikey": "NIXOWILDQLNWCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)", "smiles": "C=CC(=O)O" }, { "compound_id": 2323690, "pref_name": "ORM-13070 C-11", "inchikey": "VGIYMYGMVXPMKV-GWDMYEQXSA-N", "inchi": "InChI=1S/C20H25N3O3/c1-24-14-16-5-4-8-21-20(16)23-11-9-22(10-12-23)13-17-15-25-18-6-2-3-7-19(18)26-17/h2-8,17H,9-15H2,1H3/t17-/m0/s1/i1-1", "smiles": "[11CH3]OCc1cccnc1N1CCN(C[C@H]2COc3ccccc3O2)CC1" }, { "compound_id": 2126393, "pref_name": "DAPANSUTRILE", "inchikey": "LQFRYKBDZNPJSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7NO2S/c1-8(6,7)4-2-3-5/h2,4H2,1H3", "smiles": "CS(=O)(=O)CCC#N" }, { "compound_id": 2319294, "pref_name": "RESORCINOL", "inchikey": "GHMLBKRAJCXXBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H", "smiles": "Oc1cccc(O)c1" }, { "compound_id": 2124388, "pref_name": "ISOTRETINOIN", "inchikey": "SHGAZHPCJJPHSC-XFYACQKRSA-N", "inchi": 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"T-900607", "inchikey": "FSXLOWIFSZNIMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10F5N3O4S/c1-26-7-3-2-5(4-6(7)21-14(20)23)22-27(24,25)13-11(18)9(16)8(15)10(17)12(13)19/h2-4,22H,1H3,(H3,20,21,23)", "smiles": "COc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1NC(N)=O" }, { "compound_id": 2126272, "pref_name": "CLAVULANATE POTASSIUM", "inchikey": "ABVRVIZBZKUTMK-JSYANWSFSA-M", "inchi": "InChI=1S/C8H9NO5.K/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4;/h1,6-7,10H,2-3H2,(H,12,13);/q;+1/p-1/b4-1-;/t6-,7-;/m1./s1", "smiles": "O=C([O-])[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21.[K+]" }, { "compound_id": 2127091, "pref_name": "JOSAMYCIN", "inchikey": "XJSFLOJWULLJQS-NGVXBBESSA-N", "inchi": "InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1", "smiles": "CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O" }, { "compound_id": 2324527, "pref_name": "DS-1001B", "inchikey": "UPPAAWQBZQBNIE-USRGLUTNSA-N", "inchi": "InChI=1S/C25H18Cl3FN2O4.C4H11N/c1-12-11-31(17-6-4-5-13(19(12)17)7-8-18(32)33)24(34)21-22(30-35-23(21)25(2,3)29)20-15(27)9-14(26)10-16(20)28;1-4(2,3)5/h4-11H,1-3H3,(H,32,33);5H2,1-3H3/b8-7+;", "smiles": "CC(C)(C)N.Cc1cn(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)noc2C(C)(C)F)c2cccc(/C=C/C(=O)O)c12" }, { "compound_id": 2324101, "pref_name": "MIRAMISTIN", "inchikey": "JQQZCIIDNVIQKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H46N2O.ClH/c1-4-5-6-7-8-9-10-11-12-13-17-21-26(29)27-22-18-23-28(2,3)24-25-19-15-14-16-20-25;/h14-16,19-20H,4-13,17-18,21-24H2,1-3H3;1H", "smiles": "CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1ccccc1.[Cl-]" }, { "compound_id": 2321200, "pref_name": "BISEGLIPTIN", "inchikey": "AKFNKZFJBFQFAA-DIOPXHOYSA-N", "inchi": "InChI=1S/C18H26FN3O3/c1-2-25-16(24)17-3-6-18(7-4-17,8-5-17)21-11-15(23)22-12-13(19)9-14(22)10-20/h13-14,21H,2-9,11-12H2,1H3/t13-,14-,17?,18?/m0/s1", "smiles": "CCOC(=O)C12CCC(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)(CC1)CC2" }, { "compound_id": 2128708, "pref_name": "XALIPRODEN", "inchikey": "WJJYZXPHLSLMGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22F3N/c25-24(26,27)23-7-3-6-22(17-23)20-11-14-28(15-12-20)13-10-18-8-9-19-4-1-2-5-21(19)16-18/h1-9,11,16-17H,10,12-15H2", "smiles": "FC(F)(F)c1cccc(C2=CCN(CCc3ccc4ccccc4c3)CC2)c1" }, { "compound_id": 2127321, "pref_name": "MENAQUINONE", "inchikey": "HYPYXGZDOYTYDR-HAJWAVTHSA-N", "inchi": "InChI=1S/C36H48O2/c1-26(2)14-10-15-27(3)16-11-17-28(4)18-12-19-29(5)20-13-21-30(6)24-25-32-31(7)35(37)33-22-8-9-23-34(33)36(32)38/h8-9,14,16,18,20,22-24H,10-13,15,17,19,21,25H2,1-7H3/b27-16+,28-18+,29-20+,30-24+", "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O" }, { "compound_id": 2321048, "pref_name": "SURAMIN HEXASODIUM", "inchikey": "VAPNKLKDKUDFHK-UHFFFAOYSA-H", "inchi": "InChI=1S/C51H40N6O23S6.6Na/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80;;;;;;/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80);;;;;;/q;6*+1/p-6", "smiles": "Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c45)ccc3C)c2)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]" }, { "compound_id": 2318671, "pref_name": "ALPHA-PINENE", "inchikey": "GRWFGVWFFZKLTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3", "smiles": "CC1=CCC2CC1C2(C)C" }, { "compound_id": 2137647, "pref_name": "CARBOXYPHOSPHAMIDE", "inchikey": "QLAKAJLYYGOZQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15Cl2N2O4P/c8-2-4-11(5-3-9)16(10,14)15-6-1-7(12)13/h1-6H2,(H2,10,14)(H,12,13)", "smiles": "NP(=O)(OCCC(=O)O)N(CCCl)CCCl" }, { "compound_id": 2137626, "pref_name": "EPIRUBICINOL GLUCURONIDE", "inchikey": "RNWJVHMQGJRPRU-AELQINFYSA-N", "inchi": "InChI=1S/C33H39NO17/c1-10-29(50-32-28(43)26(41)27(42)30(51-32)31(44)45)13(34)6-17(48-10)49-15-8-33(46,16(36)9-35)7-12-19(15)25(40)21-20(23(12)38)22(37)11-4-3-5-14(47-2)18(11)24(21)39/h3-5,10,13,15-17,26-30,32,35-36,38,40-43,46H,6-9,34H2,1-2H3,(H,44,45)/t10-,13-,15-,16?,17-,26-,27-,28+,29-,30-,32?,33-/m0/s1", "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C)O1" }, { "compound_id": 2320217, "pref_name": "OXOLAMINE", "inchikey": "IDCHQQSVJAAUQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19N3O/c1-3-17(4-2)11-10-13-15-14(16-18-13)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3", "smiles": "CCN(CC)CCc1nc(-c2ccccc2)no1" }, { "compound_id": 2128124, "pref_name": "SAMATASVIR", "inchikey": "ATOLIHZIXHZSBA-BTSKBWHGSA-N", "inchi": "InChI=1S/C47H48N8O6S2/c1-26(2)38(52-46(58)60-3)44(56)55-21-9-13-37(55)43-49-33-19-18-30(22-34(33)50-43)32-25-63-40-31(24-62-41(32)40)27-14-16-28(17-15-27)35-23-48-42(51-35)36-12-8-20-54(36)45(57)39(53-47(59)61-4)29-10-6-5-7-11-29/h5-7,10-11,14-19,22-26,36-39H,8-9,12-13,20-21H2,1-4H3,(H,48,51)(H,49,50)(H,52,58)(H,53,59)/t36-,37-,38-,39+/m0/s1", "smiles": "COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc(-c3csc4c(-c5ccc(-c6c[nH]c([C@@H]7CCCN7C(=O)[C@H](NC(=O)OC)c7ccccc7)n6)cc5)csc34)ccc2[nH]1)C(C)C" }, { "compound_id": 2322148, "pref_name": "ERYTHROMYCIN ACISTRATE", "inchikey": "FPEVNWDVXZGKCD-SAVXWCSHSA-N", "inchi": "InChI=1S/C39H69NO14.C18H36O2/c1-15-27-39(11,47)32(43)21(4)29(42)19(2)17-37(9,46)34(54-36-31(51-25(8)41)26(40(12)13)16-20(3)49-36)22(5)30(23(6)35(45)52-27)53-28-18-38(10,48-14)33(44)24(7)50-28;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h19-24,26-28,30-34,36,43-44,46-47H,15-18H2,1-14H3;2-17H2,1H3,(H,19,20)/t19-,20-,21+,22+,23-,24+,26+,27-,28+,30+,31-,32-,33+,34-,36+,37-,38-,39-;/m1./s1", "smiles": "CCCCCCCCCCCCCCCCCC(=O)O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O" }, { "compound_id": 2123823, "pref_name": "ENALAPRIL MALEATE", "inchikey": "OYFJQPXVCSSHAI-QFPUQLAESA-N", "inchi": "InChI=1S/C20H28N2O5.C4H4O4/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25;5-3(6)1-2-4(7)8/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25);1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,16-,17-;/m0./s1", "smiles": "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O.O=C(O)/C=C\\C(=O)O" }, { "compound_id": 2123886, "pref_name": "ESTRADIOL CYPIONATE", "inchikey": "UOACKFBJUYNSLK-XRKIENNPSA-N", "inchi": "InChI=1S/C26H36O3/c1-26-15-14-21-20-10-8-19(27)16-18(20)7-9-22(21)23(26)11-12-24(26)29-25(28)13-6-17-4-2-3-5-17/h8,10,16-17,21-24,27H,2-7,9,11-15H2,1H3/t21-,22-,23+,24+,26+/m1/s1", "smiles": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1" }, { "compound_id": 2322122, "pref_name": "NANATINOSTAT", "inchikey": "QRGHOAATPOLDPF-VQFNDLOPSA-N", "inchi": "InChI=1S/C20H19FN6O2/c21-13-2-4-17-11(5-13)1-3-14(25-17)8-22-18-15-9-27(10-16(15)18)20-23-6-12(7-24-20)19(28)26-29/h1-7,15-16,18,22,29H,8-10H2,(H,26,28)/t15-,16+,18+", "smiles": "O=C(NO)c1cnc(N2C[C@H]3[C@H](NCc4ccc5cc(F)ccc5n4)[C@H]3C2)nc1" }, { "compound_id": 2320684, "pref_name": "DEFERITAZOLE", "inchikey": "AWHIMFSHNAAMBM-GOSISDBHSA-N", "inchi": "InChI=1S/C18H25NO7S/c1-18(17(21)22)12-27-16(19-18)13-4-3-5-14(15(13)20)26-11-10-25-9-8-24-7-6-23-2/h3-5,20H,6-12H2,1-2H3,(H,21,22)/t18-/m1/s1", "smiles": "COCCOCCOCCOc1cccc(C2=N[C@@](C)(C(=O)O)CS2)c1O" }, { "compound_id": 2323954, "pref_name": "IBIPINABANT", "inchikey": "AXJQVVLKUYCICH-OAQYLSRUSA-N", "inchi": "InChI=1S/C23H20Cl2N4O2S/c1-26-23(28-32(30,31)20-13-11-19(25)12-14-20)29-15-21(16-5-3-2-4-6-16)22(27-29)17-7-9-18(24)10-8-17/h2-14,21H,15H2,1H3,(H,26,28)/t21-/m1/s1", "smiles": "CN/C(=N\\S(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1" }, { "compound_id": 2130166, "pref_name": "AZD6280", "inchikey": "NVWCZRPXYVDQEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N4O3/c1-4-10-22-20(25)19-17(21)14-7-5-6-13(18(14)23-24-19)15-11-12(26-2)8-9-16(15)27-3/h5-9,11H,4,10H2,1-3H3,(H2,21,23)(H,22,25)", "smiles": "CCCNC(=O)c1nnc2c(-c3cc(OC)ccc3OC)cccc2c1N" }, { "compound_id": 2127810, "pref_name": "PHENAZOPYRIDINE HYDROCHLORIDE", "inchikey": "QQBPIHBUCMDKFG-GEEYTBSJSA-N", "inchi": "InChI=1S/C11H11N5.ClH/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8;/h1-7H,(H4,12,13,14);1H/b16-15+;", "smiles": "Cl.Nc1ccc(/N=N/c2ccccc2)c(N)n1" }, { "compound_id": 2324020, "pref_name": "NIZATIDINE", "inchikey": "SGXXNSQHWDMGGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3", "smiles": "CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1" }, { "compound_id": 2127955, "pref_name": "PYRAZOLOACRIDINE", "inchikey": "HZCWPKGYTCJSEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N5O3/c1-22(2)9-4-10-23-15-7-8-16(24(25)26)19-17(15)18(21-23)13-11-12(27-3)5-6-14(13)20-19/h5-8,11,20H,4,9-10H2,1-3H3", "smiles": "COc1ccc2c(c1)-c1nn(CCCN(C)C)c3ccc([N+](=O)[O-])c(c13)N2" }, { "compound_id": 2324094, "pref_name": "CX-5461", "inchikey": "XGPBJCHFROADCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H27N7O2S/c1-17-14-29-18(15-28-17)16-30-26(36)23-24(35)19-8-9-22(33-11-5-10-32(2)12-13-33)31-25(19)34-20-6-3-4-7-21(20)37-27(23)34/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3,(H,30,36)", "smiles": "Cc1cnc(CNC(=O)c2c(=O)c3ccc(N4CCCN(C)CC4)nc3n3c2sc2ccccc23)cn1" }, { "compound_id": 2320241, "pref_name": "OCTOXYNOL 9", "inchikey": "HNLXNOZHXNSSPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H50O8/c1-27(2,3)24-28(4,5)25-6-8-26(9-7-25)36-23-22-35-21-20-34-19-18-33-17-16-32-15-14-31-13-12-30-11-10-29/h6-9,29H,10-24H2,1-5H3", "smiles": "CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCO)cc1" }, { "compound_id": 2324481, "pref_name": "L-CITRULLINE", "inchikey": "RHGKLRLOHDJJDR-BYPYZUCNSA-N", "inchi": "InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1", "smiles": "NC(=O)NCCC[C@H](N)C(=O)O" }, { "compound_id": 2322390, "pref_name": "AMOBARBITAL", "inchikey": "VIROVYVQCGLCII-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)", "smiles": "CCC1(CCC(C)C)C(=O)N=C(O)NC1=O" }, { "compound_id": 2126441, "pref_name": "DEXELVUCITABINE", "inchikey": "HSBKFSPNDWWPSL-CAHLUQPWSA-N", "inchi": "InChI=1S/C9H10FN3O3/c10-6-3-13(9(15)12-8(6)11)7-2-1-5(4-14)16-7/h1-3,5,7,14H,4H2,(H2,11,12,15)/t5-,7+/m0/s1", "smiles": "Nc1nc(=O)n([C@H]2C=C[C@@H](CO)O2)cc1F" }, { "compound_id": 2125174, "pref_name": "RIVASTIGMINE TARTRATE", "inchikey": "GWHQHAUAXRMMOT-MERQFXBCSA-N", "inchi": "InChI=1S/C14H22N2O2.C4H6O6/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4;5-1(3(7)8)2(6)4(9)10/h7-11H,6H2,1-5H3;1-2,5-6H,(H,7,8)(H,9,10)/t11-;/m0./s1", "smiles": "CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1.O=C(O)C(O)C(O)C(=O)O" }, { "compound_id": 2125107, "pref_name": "QUINAPRIL HYDROCHLORIDE", "inchikey": "IBBLRJGOOANPTQ-JKVLGAQCSA-N", "inchi": "InChI=1S/C25H30N2O5.ClH/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30;/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30);1H/t17-,21-,22-;/m0./s1", "smiles": "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.Cl" }, { "compound_id": 2124122, "pref_name": "GONADORELIN ACETATE", "inchikey": "NGCGMRBZPXEPOZ-HBBGHHHDSA-N", "inchi": "InChI=1S/C55H75N17O13.C2H4O2/c1-29(2)19-38(49(80)67-37(9-5-17-60-55(57)58)54(85)72-18-6-10-43(72)53(84)62-25-44(56)75)66-46(77)26-63-47(78)39(20-30-11-13-33(74)14-12-30)68-52(83)42(27-73)71-50(81)40(21-31-23-61-35-8-4-3-7-34(31)35)69-51(82)41(22-32-24-59-28-64-32)70-48(79)36-15-16-45(76)65-36;1-2(3)4/h3-4,7-8,11-14,23-24,28-29,36-43,61,73-74H,5-6,9-10,15-22,25-27H2,1-2H3,(H2,56,75)(H,59,64)(H,62,84)(H,63,78)(H,65,76)(H,66,77)(H,67,80)(H,68,83)(H,69,82)(H,70,79)(H,71,81)(H4,57,58,60);1H3,(H,3,4)/t36-,37-,38-,39-,40-,41-,42-,43-;/m0./s1", "smiles": "CC(=O)O.CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O" }, { "compound_id": 2128204, "pref_name": "SIMMITECAN", "inchikey": "UWNITDCAZZJJFF-GXUZKUJRSA-N", "inchi": "InChI=1S/C34H38N4O6.ClH/c1-3-8-23-24-17-21-19-38-28(18-26-25(31(38)39)20-43-32(40)34(26,42)4-2)30(21)35-27(24)9-10-29(23)44-33(41)37-15-11-22(12-16-37)36-13-6-5-7-14-36;/h3,9-10,17-18,22,42H,1,4-8,11-16,19-20H2,2H3;1H/t34-;/m0./s1", "smiles": "C=CCc1c(OC(=O)N2CCC(N3CCCCC3)CC2)ccc2nc3c(cc12)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC.Cl" }, { "compound_id": 2125640, "pref_name": "2-IMINOBIOTIN", "inchikey": "WWVANQJRLPIHNS-ZKWXMUAHSA-N", "inchi": "InChI=1S/C10H17N3O2S/c11-10-12-6-5-16-7(9(6)13-10)3-1-2-4-8(14)15/h6-7,9H,1-5H2,(H,14,15)(H3,11,12,13)/t6-,7-,9-/m0/s1", "smiles": "N=C1N[C@@H]2[C@H](CCCCC(=O)O)SC[C@@H]2N1" }, { "compound_id": 2127441, "pref_name": "MOTESANIB", "inchikey": "RAHBGWKEPAQNFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N5O/c1-22(2)14-26-19-12-16(5-6-18(19)22)27-21(28)17-4-3-9-24-20(17)25-13-15-7-10-23-11-8-15/h3-12,26H,13-14H2,1-2H3,(H,24,25)(H,27,28)", "smiles": "CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21" }, { "compound_id": 2137915, "pref_name": "N-HYDROXY LAPATINIB", "inchikey": "WPGSOXVHSRJVIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H26ClFN4O5S/c1-41(37,38)12-11-35(36)16-23-7-10-27(40-23)20-5-8-26-24(14-20)29(33-18-32-26)34-22-6-9-28(25(30)15-22)39-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,36H,11-12,16-17H2,1H3,(H,32,33,34)", "smiles": "CS(=O)(=O)CCN(O)Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1" }, { "compound_id": 2323698, "pref_name": "LX-7101", "inchikey": "PWPNYABQEOGNNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H29N7O3/c1-15-12-25-19-18(15)20(27-14-26-19)30-9-7-23(13-24,8-10-30)21(31)28-16-5-4-6-17(11-16)33-22(32)29(2)3/h4-6,11-12,14H,7-10,13,24H2,1-3H3,(H,28,31)(H,25,26,27)", "smiles": "Cc1c[nH]c2ncnc(N3CCC(CN)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c12" }, { "compound_id": 2123235, "pref_name": "BROMFENAC SODIUM", "inchikey": "HZFGMQJYAFHESD-UHFFFAOYSA-M", "inchi": "InChI=1S/C15H12BrNO3.Na/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;/h1-7H,8,17H2,(H,18,19);/q;+1/p-1", "smiles": "Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1.[Na+]" }, { "compound_id": 2123112, "pref_name": "AXITINIB", "inchikey": "RITAVMQDGBJQJZ-FMIVXFBMSA-N", "inchi": "InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+", "smiles": "CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1" }, { "compound_id": 2320870, "pref_name": "METERGOLINE", "inchikey": "WZHJKEUHNJHDLS-QTGUNEKASA-N", "inchi": "InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/t18-,21+,23+/m0/s1", "smiles": "CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21" }, { "compound_id": 2124666, "pref_name": "METYROSINE", "inchikey": "NHTGHBARYWONDQ-JTQLQIEISA-N", "inchi": "InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)/t10-/m0/s1", "smiles": "C[C@](N)(Cc1ccc(O)cc1)C(=O)O" }, { "compound_id": 2127674, "pref_name": "PACTIMIBE SULFATE", "inchikey": "MKJQESRCXYYHFR-UHFFFAOYSA-N", "inchi": "InChI=1S/2C25H40N2O3.H2O4S/c2*1-7-8-9-10-11-12-14-27-15-13-19-17(2)20(16-21(28)29)18(3)22(23(19)27)26-24(30)25(4,5)6;1-5(2,3)4/h2*7-16H2,1-6H3,(H,26,30)(H,28,29);(H2,1,2,3,4)", "smiles": "CCCCCCCCN1CCc2c(C)c(CC(=O)O)c(C)c(NC(=O)C(C)(C)C)c21.CCCCCCCCN1CCc2c(C)c(CC(=O)O)c(C)c(NC(=O)C(C)(C)C)c21.O=S(=O)(O)O" }, { "compound_id": 2123272, "pref_name": "CALCIPOTRIENE", "inchikey": "LWQQLNNNIPYSNX-UROSTWAQSA-N", "inchi": "InChI=1S/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10-/t17-,22-,23-,24+,25-,26+,27-/m1/s1", "smiles": "C=C1/C(=C\\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@H](O)C2CC2)C[C@@H](O)C[C@@H]1O" }, { "compound_id": 2137934, "pref_name": "6 BETA,3 BETA-TETRAHYDRONORETHINDRONE GLUCURONIDE CONJUGATE", "inchikey": "PBDWQQNKJZGOEK-QJIDXWMCSA-N", "inchi": "InChI=1S/C26H38O8/c1-3-26(32)11-9-18-17-6-4-13-12-14(5-7-15(13)16(17)8-10-25(18,26)2)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h1,13-22,24,27-29,32H,4-12H2,2H3,(H,30,31)/t13-,14+,15+,16-,17-,18+,19+,20+,21-,22+,24?,25+,26+/m1/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OC5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@H]4[C@H]3CC[C@@]21C" }, { "compound_id": 2127993, "pref_name": "RALTITREXED", "inchikey": "IVTVGDXNLFLDRM-HNNXBMFYSA-N", "inchi": "InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1", "smiles": "Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2[nH]1" }, { "compound_id": 2127411, "pref_name": "MK-8666", "inchikey": "CODQKEMYZZKQAE-QPVYNBJUSA-N", "inchi": "InChI=1S/C29H31NO6S/c1-17-10-22(35-8-5-9-37(3,33)34)11-18(2)26(17)20-7-4-6-19(12-20)16-36-25-14-21-13-23-27(24(21)15-30-25)28(23)29(31)32/h4,6-7,10-12,14-15,23,27-28H,5,8-9,13,16H2,1-3H3,(H,31,32)/t23-,27-,28+/m1/s1", "smiles": "Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2cc3c(cn2)[C@@H]2[C@@H](C(=O)O)[C@@H]2C3)c1" }, { "compound_id": 2126528, "pref_name": "E7107", "inchikey": "MNOMBFWMICHMKG-MGYWSNOQSA-N", "inchi": "InChI=1S/C40H66N2O9/c1-7-32(44)29(4)37-33(49-37)26-39(5,47)19-12-13-27(2)36-28(3)16-17-34(40(6,48)20-18-31(43)25-35(45)51-36)50-38(46)42-23-21-41(22-24-42)30-14-10-8-9-11-15-30/h12-13,16-17,19,28-34,36-37,43-44,47-48H,7-11,14-15,18,20-26H2,1-6H3/b17-16+,19-12+,27-13+/t28-,29+,31+,32-,33+,34-,36+,37+,39-,40+/m0/s1", "smiles": "CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(\\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C3CCCCCC3)CC2)/C=C/[C@@H]1C" }, { "compound_id": 2128053, "pref_name": "RIGOSERTIB SODIUM", "inchikey": "VLQLUZFVFXYXQE-USRGLUTNSA-M", "inchi": "InChI=1S/C21H25NO8S.Na/c1-27-15-10-19(29-3)16(20(11-15)30-4)7-8-31(25,26)13-14-5-6-18(28-2)17(9-14)22-12-21(23)24;/h5-11,22H,12-13H2,1-4H3,(H,23,24);/q;+1/p-1/b8-7+;", "smiles": "COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCC(=O)[O-])c2)c(OC)c1.[Na+]" }, { "compound_id": 2322399, "pref_name": "ETILEFRINE", "inchikey": "SQVIAVUSQAWMKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO2/c1-2-11-7-10(13)8-4-3-5-9(12)6-8/h3-6,10-13H,2,7H2,1H3", "smiles": "CCNCC(O)c1cccc(O)c1" }, { "compound_id": 2124461, "pref_name": "LEVETIRACETAM", "inchikey": "HPHUVLMMVZITSG-LURJTMIESA-N", "inchi": "InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m0/s1", "smiles": "CC[C@@H](C(N)=O)N1CCCC1=O" }, { "compound_id": 2318719, "pref_name": "MELPHALAN FLUFENAMIDE HYDROCHLORIDE", "inchikey": "ZCMWSKHHXLCVHI-VROPFNGYSA-N", "inchi": "InChI=1S/C24H30Cl2FN3O3.ClH/c1-2-33-24(32)22(16-18-3-7-19(27)8-4-18)29-23(31)21(28)15-17-5-9-20(10-6-17)30(13-11-25)14-12-26;/h3-10,21-22H,2,11-16,28H2,1H3,(H,29,31);1H/t21-,22-;/m0./s1", "smiles": "CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1.Cl" }, { "compound_id": 2322413, "pref_name": "SODIUM BROMIDE", "inchikey": "JHJLBTNAGRQEKS-UHFFFAOYSA-M", "inchi": "InChI=1S/BrH.Na/h1H;/q;+1/p-1", "smiles": "[Br-].[Na+]" }, { "compound_id": 2124940, "pref_name": "PENTOBARBITAL SODIUM", "inchikey": "QGMRQYFBGABWDR-UHFFFAOYSA-M", "inchi": "InChI=1S/C11H18N2O3.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1", "smiles": "CCCC(C)C1(CC)C(=O)[N-]C(=O)NC1=O.[Na+]" }, { "compound_id": 2125647, "pref_name": "7-METHYLXANTHINE", "inchikey": "PFWLFWPASULGAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)", "smiles": "Cn1cnc2nc(O)nc(O)c21" }, { "compound_id": 2324267, "pref_name": "TERAMEPROCOL", "inchikey": "ORQFDHFZSMXRLM-IYBDPMFKSA-N", "inchi": "InChI=1S/C22H30O4/c1-15(11-17-7-9-19(23-3)21(13-17)25-5)16(2)12-18-8-10-20(24-4)22(14-18)26-6/h7-10,13-16H,11-12H2,1-6H3/t15-,16+", "smiles": "COc1ccc(C[C@H](C)[C@H](C)Cc2ccc(OC)c(OC)c2)cc1OC" }, { "compound_id": 2123798, "pref_name": "ELAGOLIX SODIUM", "inchikey": "DQYGXRQUFSRDCH-UQIIZPHYSA-M", "inchi": "InChI=1S/C32H30F5N3O5.Na/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33;/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42);/q;+1/p-1/t25-;/m0./s1", "smiles": "COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)[O-])c3ccccc3)c2=O)c1F.[Na+]" }, { "compound_id": 2318960, "pref_name": "METHAQUALONE HYDROCHLORIDE", "inchikey": "KJUHIXIWKSVBKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O.ClH/c1-11-7-3-6-10-15(11)18-12(2)17-14-9-5-4-8-13(14)16(18)19;/h3-10H,1-2H3;1H", "smiles": "Cc1ccccc1-n1c(C)nc2ccccc2c1=O.Cl" }, { "compound_id": 2127000, "pref_name": "IMPLITAPIDE", "inchikey": "AMNXBQPRODZJQR-DITALETJSA-N", "inchi": "InChI=1S/C35H37N3O2/c1-23-19-24(2)36-34-32(23)29-17-8-9-18-31(29)38(34)21-25-11-10-16-28(20-25)33(27-14-6-7-15-27)35(40)37-30(22-39)26-12-4-3-5-13-26/h3-5,8-13,16-20,27,30,33,39H,6-7,14-15,21-22H2,1-2H3,(H,37,40)/t30-,33-/m0/s1", "smiles": "Cc1cc(C)c2c3ccccc3n(Cc3cccc([C@@H](C(=O)N[C@@H](CO)c4ccccc4)C4CCCC4)c3)c2n1" }, { "compound_id": 2126397, "pref_name": "DAPRODUSTAT", "inchikey": "RUEYEZADQJCKGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27N3O6/c23-14(24)11-20-16(25)15-17(26)21(12-7-3-1-4-8-12)19(28)22(18(15)27)13-9-5-2-6-10-13/h12-13,15H,1-11H2,(H,20,25)(H,23,24)", "smiles": "O=C(O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O" }, { "compound_id": 2318901, "pref_name": "PEXIGANAN", "inchikey": "KGZGFSNZWHMDGZ-KAYYGGFYSA-N", "inchi": "InChI=1S/C122H210N32O22/c1-13-77(9)102(152-98(155)71-132)120(174)135-73-100(157)139-86(50-26-35-59-125)110(164)150-96(69-82-44-20-16-21-45-82)118(172)148-93(66-74(3)4)116(170)145-90(54-30-39-63-129)113(167)142-87(51-27-36-60-126)109(163)137-79(11)105(159)141-88(52-28-37-61-127)112(166)143-91(55-31-40-64-130)114(168)149-95(68-81-42-18-15-19-43-81)107(161)134-72-99(156)138-85(49-25-34-58-124)108(162)136-80(12)106(160)147-97(70-83-46-22-17-23-47-83)119(173)153-101(76(7)8)121(175)146-92(56-32-41-65-131)115(169)154-103(78(10)14-2)122(176)151-94(67-75(5)6)117(171)144-89(53-29-38-62-128)111(165)140-84(104(133)158)48-24-33-57-123/h15-23,42-47,74-80,84-97,101-103H,13-14,24-41,48-73,123-132H2,1-12H3,(H2,133,158)(H,134,161)(H,135,174)(H,136,162)(H,137,163)(H,138,156)(H,139,157)(H,140,165)(H,141,159)(H,142,167)(H,143,166)(H,144,171)(H,145,170)(H,146,175)(H,147,160)(H,148,172)(H,149,168)(H,150,164)(H,151,176)(H,152,155)(H,153,173)(H,154,169)/t77-,78-,79-,80-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,101-,102-,103-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC)C(C)C" }, { "compound_id": 2125331, "pref_name": "SULFISOXAZOLE", "inchikey": "NHUHCSRWZMLRLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3", "smiles": "Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C" }, { "compound_id": 2133303, "pref_name": "BENZOCAINE", "inchikey": "BLFLLBZGZJTVJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3", "smiles": "CCOC(=O)c1ccc(N)cc1" }, { "compound_id": 2127762, "pref_name": "PF-03382792", "inchikey": "AGMOFKKOVMRGAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H32FN3O4/c1-22(2)18-4-3-17(24)13-19(18)27(20(22)28)21(29)25-14-16-5-9-26(10-6-16)15-23(30)7-11-31-12-8-23/h3-4,13,16,30H,5-12,14-15H2,1-2H3,(H,25,29)", "smiles": "CC1(C)C(=O)N(C(=O)NCC2CCN(CC3(O)CCOCC3)CC2)c2cc(F)ccc21" }, { "compound_id": 2322289, "pref_name": "PIRBUTEROL HYDROCHLORIDE", "inchikey": "GPDAJAWUGSTOSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N2O3.ClH/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8;/h4-5,11,13,15-17H,6-7H2,1-3H3;1H", "smiles": "CC(C)(C)NCC(O)c1ccc(O)c(CO)n1.Cl" }, { "compound_id": 2123784, "pref_name": "ECHOTHIOPHATE IODIDE", "inchikey": "OVXQHPWHMXOFRD-UHFFFAOYSA-M", "inchi": "InChI=1S/C9H23NO3PS.HI/c1-6-12-14(11,13-7-2)15-9-8-10(3,4)5;/h6-9H2,1-5H3;1H/q+1;/p-1", "smiles": "CCOP(=O)(OCC)SCC[N+](C)(C)C.[I-]" }, { "compound_id": 2127315, "pref_name": "MEFLOQUINE", "inchikey": "XEEQGYMUWCZPDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2", "smiles": "OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1" }, { "compound_id": 2123457, "pref_name": "CICLESONIDE", "inchikey": "LUKZNWIVRBCLON-GXOBDPJESA-N", "inchi": "InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3/t22-,23-,24-,26+,27+,29+,30-,31-,32+/m0/s1", "smiles": "CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C" }, { "compound_id": 2321769, "pref_name": "CFG-920", "inchikey": "ZVIFCOOHWGNPHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13ClN4O/c1-10-2-4-16-9-12(10)19-7-6-18(14(19)20)11-3-5-17-13(15)8-11/h2-5,8-9H,6-7H2,1H3", "smiles": "Cc1ccncc1N1CCN(c2ccnc(Cl)c2)C1=O" }, { "compound_id": 2320204, "pref_name": "NIKETHAMIDE", "inchikey": "NCYVXEGFNDZQCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O/c1-3-12(4-2)10(13)9-6-5-7-11-8-9/h5-8H,3-4H2,1-2H3", "smiles": "CCN(CC)C(=O)c1cccnc1" }, { "compound_id": 2321139, "pref_name": "5-METHYL-2'-FLUOROARAURACIL F-18", "inchikey": "GBBJCSTXCAQSSJ-MSYRQUNGSA-N", "inchi": "InChI=1S/C10H13FN2O5/c1-4-2-13(10(17)12-8(4)16)9-6(11)7(15)5(3-14)18-9/h2,5-7,9,14-15H,3H2,1H3,(H,12,16,17)/t5-,6+,7-,9-/m1/s1/i11-1", "smiles": "Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2[18F])c(=O)[nH]c1=O" }, { "compound_id": 2321813, "pref_name": "LY-2874455", "inchikey": "GKJCVYLDJWTWQU-DUXPYHPUSA-N", "inchi": "InChI=1S/C21H19Cl2N5O2/c1-13(21-17(22)10-24-11-18(21)23)30-15-3-5-20-16(8-15)19(26-27-20)4-2-14-9-25-28(12-14)6-7-29/h2-5,8-13,29H,6-7H2,1H3,(H,26,27)/b4-2+", "smiles": "CC(Oc1ccc2[nH]nc(/C=C/c3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl" }, { "compound_id": 2324948, "pref_name": "SKLB1028", "inchikey": "WSOHOUHPUOAXIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29N9/c1-17(2)33-22-21(29-24(33)28-19-5-4-10-25-15-19)16-26-23(30-22)27-18-6-8-20(9-7-18)32-13-11-31(3)12-14-32/h4-10,15-17H,11-14H2,1-3H3,(H,28,29)(H,26,27,30)", "smiles": "CC(C)n1c(Nc2cccnc2)nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21" }, { "compound_id": 2137933, "pref_name": "P-HYDROXYPHENYLACETIC ACID", "inchikey": "XQXPVVBIMDBYFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)", "smiles": "O=C(O)Cc1ccc(O)cc1" }, { "compound_id": 2321325, "pref_name": "BENZPHETAMINE", "inchikey": "YXKTVDFXDRQTKV-HNNXBMFYSA-N", "inchi": "InChI=1S/C17H21N/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3/t15-/m0/s1", "smiles": "C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1" }, { "compound_id": 2124719, "pref_name": "NAFCILLIN SODIUM", "inchikey": "AYAPZOUDXCDGIF-FRFVDRIFSA-M", "inchi": "InChI=1S/C21H22N2O5S.Na/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23;/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27);/q;+1/p-1/t15-,16+,19-;/m1./s1", "smiles": "CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12.[Na+]" }, { "compound_id": 2127438, "pref_name": "MOSAPRIDE CITRATE", "inchikey": "HUZTYZBFZKRPFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25ClFN3O3.C6H8O7/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)", "smiles": "CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1.O=C(O)CC(O)(CC(=O)O)C(=O)O" }, { "compound_id": 2127352, "pref_name": "METOPROLOL", "inchikey": "IUBSYMUCCVWXPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3", "smiles": "COCCc1ccc(OCC(O)CNC(C)C)cc1" }, { "compound_id": 2322339, "pref_name": "UPAMOSTAT", "inchikey": "HUASEDVYRABWCV-NDEPHWFRSA-N", "inchi": "InChI=1S/C32H47N5O6S/c1-8-43-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34-40)35-44(41,42)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7/h9-11,16,18-22,28,35,40H,8,12-15,17H2,1-7H3,(H2,33,34)/t28-/m0/s1", "smiles": "CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(/C(N)=N/O)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1" }, { "compound_id": 2124253, "pref_name": "ILOPERIDONE", "inchikey": "XMXHEBAFVSFQEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3", "smiles": "COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1" }, { "compound_id": 2124158, "pref_name": "HETACILLIN", "inchikey": "DXVUYOAEDJXBPY-NFFDBFGFSA-N", "inchi": "InChI=1S/C19H23N3O4S/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10/h5-9,11-13,16,20H,1-4H3,(H,25,26)/t11-,12-,13+,16-/m1/s1", "smiles": "CC1(C)S[C@@H]2[C@H](N3C(=O)[C@@H](c4ccccc4)NC3(C)C)C(=O)N2[C@H]1C(=O)O" }, { "compound_id": 2125183, "pref_name": "ROPINIROLE HYDROCHLORIDE", "inchikey": "XDXHAEQXIBQUEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N2O.ClH/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15;/h5-7H,3-4,8-12H2,1-2H3,(H,17,19);1H", "smiles": "CCCN(CCC)CCc1cccc2c1CC(=O)N2.Cl" }, { "compound_id": 2126492, "pref_name": "DOBUTAMINE", "inchikey": "JRWZLRBJNMZMFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3", "smiles": "CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1" }, { "compound_id": 2124682, "pref_name": "MILRINONE LACTATE", "inchikey": "VWUPWEAFIOQCGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N3O.C3H6O3/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8;1-2(4)3(5)6/h2-6H,1H3,(H,15,16);2,4H,1H3,(H,5,6)", "smiles": "CC(O)C(=O)O.Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1" }, { "compound_id": 2128450, "pref_name": "THIOCOLCHICOSIDE", "inchikey": "LEQAKWQJCITZNK-MSQQGMGVSA-N", "inchi": "InChI=1S/C27H33NO10S/c1-12(30)28-16-7-5-13-9-18(37-27-24(34)23(33)22(32)19(11-29)38-27)25(35-2)26(36-3)21(13)14-6-8-20(39-4)17(31)10-15(14)16/h6,8-10,16,19,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)/t16?,19-,22-,23+,24-,27-/m1/s1", "smiles": "COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1C(NC(C)=O)CC2" }, { "compound_id": 2137971, "pref_name": "(R)-4-FLUORO-5-(5-METHYL-6-(2-(SULFOOXY)PROPOXY)PYRROLO[1,2-F][1,2,4]TRIAZIN-4-YLOXY)-1H-INDOLE-2-CARBOXYLIC ACID", "inchikey": "ICGZOAZTZNMQRC-SECBINFHSA-N", "inchi": "InChI=1S/C19H17FN4O8S/c1-9(32-33(27,28)29)7-30-15-6-24-17(10(15)2)18(21-8-22-24)31-14-4-3-12-11(16(14)20)5-13(23-12)19(25)26/h3-6,8-9,23H,7H2,1-2H3,(H,25,26)(H,27,28,29)/t9-/m1/s1", "smiles": "Cc1c(OC[C@@H](C)OS(=O)(=O)O)cn2ncnc(Oc3ccc4[nH]c(C(=O)O)cc4c3F)c12" }, { "compound_id": 2320993, "pref_name": "TRELANSERIN", "inchikey": "JDLYOFUDIKMYBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24FN5O2S/c25-17-1-2-18-16(13-23(32)30(15-22(26)31)20(18)14-17)4-7-28-8-10-29(11-9-28)24-19-5-12-33-21(19)3-6-27-24/h1-3,5-6,12-14H,4,7-11,15H2,(H2,26,31)", "smiles": "NC(=O)Cn1c(=O)cc(CCN2CCN(c3nccc4sccc34)CC2)c2ccc(F)cc21" }, { "compound_id": 2322236, "pref_name": "GREPAFLOXACIN", "inchikey": "AIJTTZAVMXIJGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22FN3O3/c1-10-8-22(6-5-21-10)15-7-14-16(11(2)17(15)20)18(24)13(19(25)26)9-23(14)12-3-4-12/h7,9-10,12,21H,3-6,8H2,1-2H3,(H,25,26)", "smiles": "Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1" }, { "compound_id": 2128632, "pref_name": "VARESPLADIB", "inchikey": "BHLXTPHDSZUFHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N2O5/c1-2-14-19(20(26)21(22)27)18-15(9-6-10-16(18)28-12-17(24)25)23(14)11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H2,22,27)(H,24,25)", "smiles": "CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1" }, { "compound_id": 2128255, "pref_name": "SONIDEGIB", "inchikey": "VZZJRYRQSPEMTK-CALCHBBNSA-N", "inchi": "InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+", "smiles": "Cc1c(C(=O)Nc2ccc(N3C[C@H](C)O[C@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1" }, { "compound_id": 2126286, "pref_name": "CLOMETHIAZOLE", "inchikey": "PCLITLDOTJTVDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3", "smiles": "Cc1ncsc1CCCl" }, { "compound_id": 2319863, "pref_name": "SEPETAPROST", "inchikey": "BKVUSNOUTQMSBE-XCMGCKIWSA-N", "inchi": "InChI=1S/C26H36F2O6/c1-16(2)34-26(31)5-3-4-17-6-9-21-20(23(30)13-24(21)32-14-17)10-8-19(29)15-33-25-12-18(27)7-11-22(25)28/h7-8,10-12,16-17,19-21,23-24,29-30H,3-6,9,13-15H2,1-2H3/b10-8+/t17-,19+,20+,21+,23+,24-/m0/s1", "smiles": "CC(C)OC(=O)CCC[C@H]1CC[C@H]2[C@H](C[C@@H](O)[C@@H]2/C=C/[C@@H](O)COc2cc(F)ccc2F)OC1" }, { "compound_id": 2137701, "pref_name": "O-DESMETHYL-3-HYDROXYNABUMETONE", "inchikey": "QBALWNKUKFNSQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O3/c1-9(15)14(17)7-10-2-3-12-8-13(16)5-4-11(12)6-10/h2-6,8,14,16-17H,7H2,1H3", "smiles": "CC(=O)C(O)Cc1ccc2cc(O)ccc2c1" }, { "compound_id": 2319223, "pref_name": "OLEOYL", "inchikey": "XGRLSUFHELJJAB-RRABGKBLSA-M", "inchi": "InChI=1S/C21H41O7P.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26;/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26);/q;+1/p-1/b10-9+;", "smiles": "CCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)COP(=O)([O-])O.[Na+]" }, { "compound_id": 2324557, "pref_name": "AZD-4573", "inchikey": "AVIWDYSJSPOOAR-LSDHHAIUSA-N", "inchi": "InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)/t14-,15+/m0/s1", "smiles": "CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(Cl)cn2)C1" }, { "compound_id": 2318724, "pref_name": "[18F]FLUOROMISONIDAZOLE", "inchikey": "HIIJZYSUEJYLMX-JZRMKITLSA-N", "inchi": "InChI=1S/C6H8FN3O3/c7-3-5(11)4-9-2-1-8-6(9)10(12)13/h1-2,5,11H,3-4H2/i7-1", "smiles": "O=[N+]([O-])c1nccn1CC(O)C[18F]" }, { "compound_id": 2126719, "pref_name": "FILIBUVIR", "inchikey": "SLVAPEZTBDBAPI-GDLZYMKVSA-N", "inchi": "InChI=1S/C29H37N5O3/c1-5-22-14-20(15-23(6-2)31-22)11-12-29(21-9-7-8-10-21)17-25(35)24(27(36)37-29)16-26-32-28-30-18(3)13-19(4)34(28)33-26/h13-15,21,35H,5-12,16-17H2,1-4H3/t29-/m1/s1", "smiles": "CCc1cc(CC[C@]2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc(CC)n1" }, { "compound_id": 2126747, "pref_name": "FLUORESCEIN", "inchikey": "YKGGGCXBWXHKIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,21H,(H,23,24)", "smiles": "O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12" }, { "compound_id": 2127588, "pref_name": "OGLEMILAST", "inchikey": "OKFDRAHPFKMAJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13Cl2F2N3O5S/c1-33(29,30)27-9-2-4-14-11(6-9)16-10(3-5-15(18(16)31-14)32-20(23)24)19(28)26-17-12(21)7-25-8-13(17)22/h2-8,20,27H,1H3,(H,25,26,28)", "smiles": "CS(=O)(=O)Nc1ccc2oc3c(OC(F)F)ccc(C(=O)Nc4c(Cl)cncc4Cl)c3c2c1" }, { "compound_id": 2321258, "pref_name": "ANTAZOLINE HYDROCHLORIDE", "inchikey": "SWKDMSRRIBZZAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3.ClH/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16;/h1-10H,11-14H2,(H,18,19);1H", "smiles": "Cl.c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1" }, { "compound_id": 2125007, "pref_name": "POLIDOCANOL", "inchikey": "ONJQDTZCDSESIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H62O10/c1-2-3-4-5-6-7-8-9-10-11-13-32-15-17-34-19-21-36-23-25-38-27-29-40-30-28-39-26-24-37-22-20-35-18-16-33-14-12-31/h31H,2-30H2,1H3", "smiles": "CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO" }, { "compound_id": 2322406, "pref_name": "DERENOFYLLINE", "inchikey": "RBZNJGHIKXAKQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N4O/c23-14-8-6-13(7-9-14)20-18-15-10-11-19-17(15)21-16(22-18)12-4-2-1-3-5-12/h1-5,10-11,13-14,23H,6-9H2,(H2,19,20,21,22)", "smiles": "OC1CCC(Nc2nc(-c3ccccc3)nc3[nH]ccc23)CC1" }, { "compound_id": 2125735, "pref_name": "ALFLUTINIB", "inchikey": "GHKOONMJXNWOIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H31F3N8O2/c1-6-24(40)33-21-15-22(26(41-17-28(29,30)31)36-25(21)38(4)14-13-37(2)3)35-27-32-12-11-20(34-27)19-16-39(5)23-10-8-7-9-18(19)23/h6-12,15-16H,1,13-14,17H2,2-5H3,(H,33,40)(H,32,34,35)", "smiles": "C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OCC(F)(F)F)nc1N(C)CCN(C)C" }, { "compound_id": 2320982, "pref_name": "TRICLOFOS", "inchikey": "YYQRGCZGSFRBAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4Cl3O4P/c3-2(4,5)1-9-10(6,7)8/h1H2,(H2,6,7,8)", "smiles": "O=P(O)(O)OCC(Cl)(Cl)Cl" }, { "compound_id": 2126250, "pref_name": "CILENGITIDE", "inchikey": "AMLYAMJWYAIXIA-VWNVYAMZSA-N", "inchi": "InChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)/t17-,18-,19+,22-/m0/s1", "smiles": "CC(C)[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C" }, { "compound_id": 2125411, "pref_name": "TEMOZOLOMIDE", "inchikey": "BPEGJWRSRHCHSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13)", "smiles": "Cn1nnc2c(C(N)=O)ncn2c1=O" }, { "compound_id": 2128237, "pref_name": "SODIUM PHENYLACETATE", "inchikey": "HZOREEUASZHZBI-UHFFFAOYSA-M", "inchi": "InChI=1S/C8H8O2.Na/c9-8(10)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,9,10);/q;+1/p-1", "smiles": "O=C([O-])Cc1ccccc1.[Na+]" }, { "compound_id": 2324508, "pref_name": "MINNELIDE FREE SALT", "inchikey": "QROUIGQWVUTWFM-RWBWCDHPSA-N", "inchi": "InChI=1S/C21H27O10P/c1-9(2)19-14(30-19)15-21(31-15)18(3)5-4-10-11(7-26-16(10)22)12(18)6-13-20(21,29-13)17(19)27-8-28-32(23,24)25/h9,12-15,17H,4-8H2,1-3H3,(H2,23,24,25)/t12-,13-,14-,15-,17+,18-,19-,20+,21+/m0/s1", "smiles": "CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@@H]2OCOP(=O)(O)O" }, { "compound_id": 2323883, "pref_name": "ADENOSINE TRIPHOSPHATE", "inchikey": "ZKHQWZAMYRWXGA-KQYNXXCUSA-N", "inchi": "InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1", "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O" }, { "compound_id": 2324116, "pref_name": "GUSPERIMUS TRIHYDROCHLORIDE", "inchikey": "AXSPHUWXYSZPBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H37N7O3.3ClH/c18-9-7-11-21-10-5-6-12-22-15(26)16(27)24-14(25)8-3-1-2-4-13-23-17(19)20;;;/h16,21,27H,1-13,18H2,(H,22,26)(H,24,25)(H4,19,20,23);3*1H", "smiles": "Cl.Cl.Cl.N=C(N)NCCCCCCC(=O)NC(O)C(=O)NCCCCNCCCN" }, { "compound_id": 2128221, "pref_name": "SNS-314", "inchikey": "FAYAUAZLLLJJGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClN6OS2/c19-11-2-1-3-12(8-11)24-17(26)25-18-21-9-13(28-18)4-6-20-16-15-14(5-7-27-15)22-10-23-16/h1-3,5,7-10H,4,6H2,(H,20,22,23)(H2,21,24,25,26)", "smiles": "O=C(Nc1cccc(Cl)c1)Nc1ncc(CCN=c2[nH]cnc3ccsc23)s1" }, { "compound_id": 2125312, "pref_name": "SUCRALFATE", "inchikey": "WXOMTJVVIMOXJL-BOBFKVMVSA-A", "inchi": "InChI=1S/C11H20O35S8.16Al.62H2O/c12-47(13,14)36-1-3-4(41-49(18,19)20)5(42-50(21,22)23)6(43-51(24,25)26)9(38-3)39-11(2-37-48(15,16)17)8(45-53(30,31)32)7(44-52(27,28)29)10(40-11)46-54(33,34)35;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3-10H,1-2H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)(H,33,34,35);;;;;;;;;;;;;;;;;62*1H2/q;16*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-48/t3-,4-,5+,6-,7+,8+,9+,10-,11-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m1............................................................................../s1", "smiles": "O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O=S(=O)(OC[C@H]1O[C@@H](O[C@]2(COS(=O)(=O)O[Al](O)O)O[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]2OS(=O)(=O)O[Al](O)O)[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]1OS(=O)(=O)O[Al](O)O)O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O" }, { "compound_id": 2320182, "pref_name": "EVT-101", "inchikey": "OJBLXSPBJMGZDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13F3N4.2ClH/c1-10-20-4-5-23(10)9-13-6-12(8-21-22-13)11-2-3-15(17)14(7-11)16(18)19;;/h2-8,16H,9H2,1H3;2*1H", "smiles": "Cc1nccn1Cc1cc(-c2ccc(F)c(C(F)F)c2)cnn1.Cl.Cl" }, { "compound_id": 2324538, "pref_name": "SERALUTINIB", "inchikey": "JHJNPOSPVGRIAN-SFHVURJKSA-N", "inchi": "InChI=1S/C27H27N5O3/c1-17-10-21(14-28-13-17)27(33)31-22-7-5-6-19(11-22)18(2)30-26-16-29-15-23(32-26)20-8-9-24(34-3)25(12-20)35-4/h5-16,18H,1-4H3,(H,30,32)(H,31,33)/t18-/m0/s1", "smiles": "COc1ccc(-c2cncc(N[C@@H](C)c3cccc(NC(=O)c4cncc(C)c4)c3)n2)cc1OC" }, { "compound_id": 2138331, "pref_name": "GUANYLUREA CIMETIDINE", "inchikey": "GWWANUFLANSTTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18N6OS/c1-7-8(15-6-14-7)5-18-4-3-13-10(12-2)16-9(11)17/h6H,3-5H2,1-2H3,(H,14,15)(H4,11,12,13,16,17)", "smiles": "CN/C(=N\\C(N)=O)NCCSCc1nc[nH]c1C" }, { "compound_id": 2123099, "pref_name": "ATROPINE SULFATE", "inchikey": "VJFQPODMEGSXHC-RIMUKSHESA-N", "inchi": "InChI=1S/C17H23NO3.H2O4S/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;1-5(2,3)4/h2-6,13-16,19H,7-11H2,1H3;(H2,1,2,3,4)/t13-,14+,15+,16?;", "smiles": "CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2.O=S(=O)(O)O" }, { "compound_id": 2138017, "pref_name": "N-DESMETHYLTHIORIDAZINE", "inchikey": "DCXXSSIALADGCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N2S2/c1-21-12-5-4-6-15(21)11-13-22-17-7-2-3-8-19(17)24-20-10-9-16(23)14-18(20)22/h2-3,7-10,14-15,23H,4-6,11-13H2,1H3", "smiles": "CN1CCCCC1CCN1c2ccccc2Sc2ccc(S)cc21" }, { "compound_id": 2318882, "pref_name": "ZOTAROLIMUS", "inchikey": "CGTADGCBEXYWNE-JUKNQOCSSA-N", "inchi": "InChI=1S/C52H79N5O12/c1-31-16-12-11-13-17-32(2)43(65-8)28-39-21-19-37(7)52(64,69-39)49(61)50(62)56-23-15-14-18-41(56)51(63)68-44(34(4)26-38-20-22-40(45(27-38)66-9)57-30-53-54-55-57)29-42(58)33(3)25-36(6)47(60)48(67-10)46(59)35(5)24-31/h11-13,16-17,25,30-31,33-35,37-41,43-45,47-48,60,64H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,32-17+,36-25+/t31-,33-,34-,35-,37-,38+,39+,40+,41+,43+,44+,45-,47-,48+,52-/m1/s1", "smiles": "CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@H](n3cnnn3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C" }, { "compound_id": 2131794, "pref_name": "AZD4818", "inchikey": "RKWKLTLIBREDHD-DEOSSOPVSA-N", "inchi": "InChI=1S/C24H32ClN3O4/c1-17(29)27-22-8-7-21(30)13-23(22)32-16-24(2,31)15-26-20-9-11-28(12-10-20)14-18-3-5-19(25)6-4-18/h3-8,13,20,26,30-31H,9-12,14-16H2,1-2H3,(H,27,29)/t24-/m0/s1", "smiles": "CC(=O)Nc1ccc(O)cc1OC[C@@](C)(O)CNC1CCN(Cc2ccc(Cl)cc2)CC1" }, { "compound_id": 2128187, "pref_name": "SEVELAMER", "inchikey": "ZNSIZMQNQCNRBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5ClO.C3H7N/c4-1-3-2-5-3;1-2-3-4/h3H,1-2H2;2H,1,3-4H2", "smiles": "C=CCN.ClCC1CO1" }, { "compound_id": 2122885, "pref_name": "ADENOSINE", "inchikey": "OIRDTQYFTABQOQ-KQYNXXCUSA-N", "inchi": "InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1", "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" }, { "compound_id": 2322095, "pref_name": "CYCLOGUANIL PAMOATE", "inchikey": "FFUCUNIBSOIVIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16O6.C11H14ClN5/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h1-10,24-25H,11H2,(H,26,27)(H,28,29);3-6H,1-2H3,(H4,13,14,15,16)", "smiles": "CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O" }, { "compound_id": 2319631, "pref_name": "NERINDOCIANINE", "inchikey": "FRMYEKPWHJAHIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H52N2O16S5/c1-43(2)36-28-34(66(56,57)58)18-20-38(36)45(24-5-7-26-63(47,48)49)40(43)22-12-30-10-9-11-31(42(30)62-32-14-16-33(17-15-32)65(53,54)55)13-23-41-44(3,4)37-29-35(67(59,60)61)19-21-39(37)46(41)25-6-8-27-64(50,51)52/h12-23,28-29H,5-11,24-27H2,1-4H3,(H4-,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61)", "smiles": "CC1(C)C(/C=C/C2=C(Oc3ccc(S(=O)(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)O)cc21" }, { "compound_id": 2137825, "pref_name": "DEAMINATION METABOLITE", "inchikey": "UZLGNJCPGBOQIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9I3O5/c16-9-6-8(1-2-12(9)19)23-14-10(17)3-7(4-11(14)18)5-13(20)15(21)22/h1-4,6,19H,5H2,(H,21,22)", "smiles": "O=C(O)C(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1" }, { "compound_id": 2123442, "pref_name": "CHLORTETRACYCLINE HYDROCHLORIDE", "inchikey": "CBHYYLPALVVVEY-MRFRVZCGSA-N", "inchi": "InChI=1S/C22H23ClN2O8.ClH/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21;/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31);1H/t7-,8-,15-,21-,22-;/m0./s1", "smiles": "CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12.Cl" }, { "compound_id": 2125648, "pref_name": "9-AMINOCAMPTOTHECIN", "inchikey": "FUXVKZWTXQUGMW-FQEVSTJZSA-N", "inchi": "InChI=1S/C20H17N3O4/c1-2-20(26)13-7-16-17-10(6-11-14(21)4-3-5-15(11)22-17)8-23(16)18(24)12(13)9-27-19(20)25/h3-7,26H,2,8-9,21H2,1H3/t20-/m0/s1", "smiles": "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)cccc3nc2-1" }, { "compound_id": 2125672, "pref_name": "ABT-925", "inchikey": "KXVAICSRMHXLJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27F3N6OS/c1-19(2,3)17-25-14(20(21,22)23)13-15(26-17)29-10-8-28(9-11-29)7-4-12-31-18-24-6-5-16(30)27-18/h5-6,13H,4,7-12H2,1-3H3,(H,24,27,30)", "smiles": "CC(C)(C)c1nc(N2CCN(CCCSc3nccc(O)n3)CC2)cc(C(F)(F)F)n1" }, { "compound_id": 2322270, "pref_name": "PROGLUMIDE", "inchikey": "DGMKFQYCZXERLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26N2O4/c1-3-12-20(13-4-2)18(24)15(10-11-16(21)22)19-17(23)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,23)(H,21,22)", "smiles": "CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1" }, { "compound_id": 2319660, "pref_name": "EZLOPITANT", "inchikey": "XPNMCDYOYIKVGB-CONSDPRKSA-N", "inchi": "InChI=1S/C31H38N2O/c1-22(2)26-14-15-28(34-3)27(20-26)21-32-30-25-16-18-33(19-17-25)31(30)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,20,22,25,29-32H,16-19,21H2,1-3H3/t30-,31-/m0/s1", "smiles": "COc1ccc(C(C)C)cc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1" }, { "compound_id": 2138379, "pref_name": "PHOSPHAMIDE MUSTARD CONJUGATE", "inchikey": "UVGSFFNNXIWBSA-VGWMRTNUSA-N", "inchi": "InChI=1S/C24H43N8O14PS2/c25-13(23(41)42)1-3-17(33)30-15(21(39)28-9-19(35)36)11-48-7-5-32(47(27,45)46)6-8-49-12-16(22(40)29-10-20(37)38)31-18(34)4-2-14(26)24(43)44/h13-16H,1-12,25-26H2,(H,28,39)(H,29,40)(H,30,33)(H,31,34)(H,35,36)(H,37,38)(H,41,42)(H,43,44)(H3,27,45,46)/t13-,14-,15-,16-/m0/s1", "smiles": "N[C@@H](CCC(=O)N[C@@H](CSCCN(CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)P(N)(=O)O)C(=O)NCC(=O)O)C(=O)O" }, { "compound_id": 2320296, "pref_name": "ORG-34517", "inchikey": "DFELGYQKEOCHOA-RBXNTRDFSA-N", "inchi": "InChI=1S/C28H30O4/c1-3-11-28(30)12-10-23-21-7-4-17-13-19(29)6-8-20(17)26(21)22(15-27(23,28)2)18-5-9-24-25(14-18)32-16-31-24/h5,9,13-14,21-23,30H,4,6-8,10,12,15-16H2,1-2H3/t21?,22-,23?,27+,28+/m1/s1", "smiles": "CC#C[C@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc4c(c3)OCO4)C[C@@]21C" }, { "compound_id": 2321965, "pref_name": "DELEOBUVIR", "inchikey": "BMAIGAHXAJEULY-UKTHLTGXSA-N", "inchi": "InChI=1S/C34H33BrN6O3/c1-40-26-17-22(10-11-24(26)29(21-6-3-4-7-21)30(40)31-36-18-23(35)19-37-31)32(44)39-34(14-5-15-34)33-38-25-12-8-20(9-13-28(42)43)16-27(25)41(33)2/h8-13,16-19,21H,3-7,14-15H2,1-2H3,(H,39,44)(H,42,43)/b13-9+", "smiles": "Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Br)cn5)n(C)c4c3)CCC2)nc2ccc(/C=C/C(=O)O)cc21" }, { "compound_id": 2137746, "pref_name": "RITONAVIR_M10", "inchikey": "CYQJXDGHGQCURZ-XGKFQTDJSA-N", "inchi": "InChI=1S/C37H48N6O6S2/c1-24(2)33(42-36(47)43(23-44)19-29-21-50-35(40-29)25(3)4)34(46)39-28(15-26-11-7-5-8-12-26)17-32(45)31(16-27-13-9-6-10-14-27)41-37(48)49-20-30-18-38-22-51-30/h5-14,18,21-22,24-25,28,31-33,44-45H,15-17,19-20,23H2,1-4H3,(H,39,46)(H,41,48)(H,42,47)/t28-,31-,32-,33-/m0/s1", "smiles": "CC(C)c1nc(CN(CO)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1" }, { "compound_id": 2319037, "pref_name": "CALCIUM LACTATE", "inchikey": "MKJXYGKVIBWPFZ-UHFFFAOYSA-L", "inchi": "InChI=1S/2C3H6O3.Ca/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);/q;;+2/p-2", "smiles": "CC(O)C(=O)[O-].CC(O)C(=O)[O-].[Ca+2]" }, { "compound_id": 2319525, "pref_name": "T-2000", "inchikey": "RRFBTKHQZRCRSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2O5/c1-26-13-21-17(23)20(15-9-5-3-6-10-15,16-11-7-4-8-12-16)18(24)22(14-27-2)19(21)25/h3-12H,13-14H2,1-2H3", "smiles": "COCN1C(=O)N(COC)C(=O)C(c2ccccc2)(c2ccccc2)C1=O" }, { "compound_id": 2321797, "pref_name": "MEGLUMINE", "inchikey": "MBBZMMPHUWSWHV-BDVNFPICSA-N", "inchi": "InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/t4-,5+,6+,7+/m0/s1", "smiles": "CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO" }, { "compound_id": 2320629, "pref_name": "GIMERACIL", "inchikey": "ZPLQIPFOCGIIHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4ClNO2/c6-3-2-7-5(9)1-4(3)8/h1-2H,(H2,7,8,9)", "smiles": "Oc1cc(O)c(Cl)cn1" }, { "compound_id": 2125423, "pref_name": "TERIFLUNOMIDE", "inchikey": "UTNUDOFZCWSZMS-YFHOEESVSA-N", "inchi": "InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)/b10-7-", "smiles": "C/C(O)=C(\\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1" }, { "compound_id": 2323915, "pref_name": "LEVOMENOL", "inchikey": "RGZSQWQPBWRIAQ-CABCVRRESA-N", "inchi": "InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m1/s1", "smiles": "CC(C)=CCC[C@](C)(O)[C@@H]1CC=C(C)CC1" }, { "compound_id": 2320310, "pref_name": "HISTIDINE", "inchikey": "HNDVDQJCIGZPNO-YFKPBYRVSA-N", "inchi": "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1", "smiles": "N[C@@H](Cc1c[nH]cn1)C(=O)O" }, { "compound_id": 2126889, "pref_name": "GSI-136", "inchikey": "PYZFRRVBPNGCBX-SECBINFHSA-N", "inchi": "InChI=1S/C11H18ClNO3S2/c1-3-8(4-2)9(7-14)13-18(15,16)11-6-5-10(12)17-11/h5-6,8-9,13-14H,3-4,7H2,1-2H3/t9-/m1/s1", "smiles": "CCC(CC)[C@@H](CO)NS(=O)(=O)c1ccc(Cl)s1" }, { "compound_id": 2319515, "pref_name": "HEXOCYCLIUM", "inchikey": "ZRYHPQCHHOKSMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H33N2O/c1-22(2)15-13-21(14-16-22)17-20(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3,5-6,9-10,19,23H,4,7-8,11-17H2,1-2H3/q+1", "smiles": "C[N+]1(C)CCN(CC(O)(c2ccccc2)C2CCCCC2)CC1" }, { "compound_id": 2137718, "pref_name": "1-ACETIC ACID-2-METHYL-5-NITROIMIDAZOLE", "inchikey": "RVEGZXNRNWUYKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7N3O4/c1-4-7-2-5(9(12)13)8(4)3-6(10)11/h2H,3H2,1H3,(H,10,11)", "smiles": "Cc1ncc([N+](=O)[O-])n1CC(=O)O" }, { "compound_id": 2320689, "pref_name": "VELIFLAPON", "inchikey": "ZEYYDOLCHFETHQ-JOCHJYFZSA-N", "inchi": "InChI=1S/C23H23NO3/c25-23(26)22(17-6-1-2-7-17)18-10-13-20(14-11-18)27-15-19-12-9-16-5-3-4-8-21(16)24-19/h3-5,8-14,17,22H,1-2,6-7,15H2,(H,25,26)/t22-/m1/s1", "smiles": "O=C(O)[C@@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCC1" }, { "compound_id": 2320158, "pref_name": "PHENETHICILLIN", "inchikey": "NONJJLVGHLVQQM-JHXYUMNGSA-N", "inchi": "InChI=1S/C17H20N2O5S/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23)/t9?,11-,12+,15-/m1/s1", "smiles": "CC(Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12" }, { "compound_id": 2319146, "pref_name": "ELZASONAN HYDROCHLORIDE", "inchikey": "NMTRXBJYASHMND-UXTSPRGOSA-N", "inchi": "InChI=1S/C22H23Cl2N3OS.ClH/c1-25-8-10-26(11-9-25)20-5-3-2-4-16(20)14-21-22(28)27(12-13-29-21)17-6-7-18(23)19(24)15-17;/h2-7,14-15H,8-13H2,1H3;1H/b21-14-;", "smiles": "CN1CCN(c2ccccc2/C=C2\\SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1.Cl" }, { "compound_id": 2323759, "pref_name": "GALLAMINE", "inchikey": "OZLPUNFFCJDMJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H60N3O3/c1-10-31(11-2,12-3)22-25-34-28-20-19-21-29(35-26-23-32(13-4,14-5)15-6)30(28)36-27-24-33(16-7,17-8)18-9/h19-21H,10-18,22-27H2,1-9H3/q+3", "smiles": "CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC" }, { "compound_id": 2324117, "pref_name": "BUPRENORPHINE", "inchikey": "RMRJXGBAOAMLHD-CTAPUXPBSA-N", "inchi": "InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29+/m1/s1", "smiles": "CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5" }, { "compound_id": 2138248, "pref_name": "(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-((E)-2-(DIMETHYLAMINO)ETHYLIDENEAMINO)-13-HYDROXY-8,14-DIMETHOXY-4,10,12,16-TETRAMETHYL-3,20,22-TRIOXO-2-AZABICYCLO[16.3.1]DOCOSA-1(21),4,6,10,18-PENTAEN-9-YL CARBAMATE", "inchikey": "UFHFXFGYYAHGIY-OKSFYDSZSA-N", "inchi": "InChI=1S/C32H46N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-12,16-18,20,25-26,28,30,38H,13-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10+,21-16+,34-12+/t18-,20+,25+,26+,28-,30+/m1/s1", "smiles": "CO[C@H]1/C=C\\C=C(/C)C(=O)NC2=CC(=O)C(/N=C/CN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\\C)[C@@H]1OC(N)=O)C2=O" }, { "compound_id": 2128559, "pref_name": "TROFOSFAMIDE", "inchikey": "UMKFEPPTGMDVMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18Cl3N2O2P/c10-2-6-13-5-1-9-16-17(13,15)14(7-3-11)8-4-12/h1-9H2", "smiles": "O=P1(N(CCCl)CCCl)OCCCN1CCCl" }, { "compound_id": 2322266, "pref_name": "ANISOTROPINE", "inchikey": "XGGHHHBGPSNXFE-ZSHCYNCHSA-N", "inchi": "InChI=1S/C17H32NO2/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4/h13-16H,5-12H2,1-4H3/q+1/t14-,15+,16+", "smiles": "CCCC(CCC)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]2(C)C" }, { "compound_id": 2124853, "pref_name": "OXAZEPAM", "inchikey": "ADIMAYPTOBDMTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)", "smiles": "O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O" }, { "compound_id": 2319093, "pref_name": "FLUOCORTOLONE", "inchikey": "GAKMQHDJQHZUTJ-ULHLPKEOSA-N", "inchi": "InChI=1S/C22H29FO4/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-21(15,2)20(13)17(26)9-22(14,3)19(11)18(27)10-24/h4-5,7,11,13-14,16-17,19-20,24,26H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19-,20-,21+,22+/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO" }, { "compound_id": 2320895, "pref_name": "RG-7603", "inchikey": "RGJOJUGRHPQXGF-INIZCTEOSA-N", "inchi": "InChI=1S/C24H32N6O3/c1-3-25-24(31)26-18-6-4-17(5-7-18)22-27-21-12-29(19-14-33-15-19)9-8-20(21)23(28-22)30-10-11-32-13-16(30)2/h4-7,16,19H,3,8-15H2,1-2H3,(H2,25,26,31)/t16-/m0/s1", "smiles": "CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(C2COC2)C3)cc1" }, { "compound_id": 2126823, "pref_name": "GDC-0152", "inchikey": "WZRFLSDVFPIXOV-LRQRDZAKSA-N", "inchi": "InChI=1S/C25H34N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33)/t16-,19-,21-/m0/s1", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1" }, { "compound_id": 2318920, "pref_name": "HYZETIMIBE", "inchikey": "HEHHPZYUXSFAPV-SMOXZEHUSA-N", "inchi": "InChI=1S/C25H21F2NO3/c26-19-6-1-16(2-7-19)18(15-29)5-14-23-24(17-3-12-22(30)13-4-17)28(25(23)31)21-10-8-20(27)9-11-21/h1-13,23-24,29-30H,14-15H2/b18-5+/t23-,24-/m1/s1", "smiles": "O=C1[C@H](C/C=C(\\CO)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1" }, { "compound_id": 2126265, "pref_name": "CISAPRIDE", "inchikey": "QBYYXIDJOFZORM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H29ClFN3O4.H2O/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16;/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29);1H2", "smiles": "COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC.O" }, { "compound_id": 2137664, "pref_name": "5-HYDROXY-BUSPIRONE", "inchikey": "WKAUDMPUKWYRBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H31N5O3/c27-17-15-22-20(23-16-17)25-11-9-24(10-12-25)7-3-4-8-26-18(28)13-21(14-19(26)29)5-1-2-6-21/h15-16,27H,1-14H2", "smiles": "O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncc(O)cn2)CC1" }, { "compound_id": 2127627, "pref_name": "OPICAPONE", "inchikey": "ASOADIZOVZTJSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10Cl2N4O6/c1-5-10(13(17)20(24)6(2)11(5)16)14-18-15(27-19-14)7-3-8(21(25)26)12(23)9(22)4-7/h3-4,22-23H,1-2H3", "smiles": "Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(-c2cc(O)c(O)c([N+](=O)[O-])c2)n1" }, { "compound_id": 2124982, "pref_name": "PIMECROLIMUS", "inchikey": "KASDHRXLYQOAKZ-XDSKOBMDSA-N", "inchi": "InChI=1S/C43H68ClNO11/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)45-16-12-11-13-32(45)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-31(44)35(22-29)52-7/h18,20,25,27-33,35-39,46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32-,33-,35+,36-,37-,38+,39+,43+/m0/s1", "smiles": "CC[C@@H]1/C=C(\\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC" }, { "compound_id": 2321750, "pref_name": "TEMANOGREL", "inchikey": "ZEOQUKRCASTCFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N4O4/c1-27-22(8-9-25-27)21-17-19(26-24(29)18-4-3-5-20(16-18)30-2)6-7-23(21)32-15-12-28-10-13-31-14-11-28/h3-9,16-17H,10-15H2,1-2H3,(H,26,29)", "smiles": "COc1cccc(C(=O)Nc2ccc(OCCN3CCOCC3)c(-c3ccnn3C)c2)c1" }, { "compound_id": 2127576, "pref_name": "OBATOCLAX", "inchikey": "RFTSSZJZXOSICM-GRSHGNNSSA-N", "inchi": "InChI=1S/C20H19N3O/c1-12-8-13(2)21-16(12)10-19-20(24-3)11-18(23-19)17-9-14-6-4-5-7-15(14)22-17/h4-11,21-22H,1-3H3/b19-10-", "smiles": "COC1=CC(c2cc3ccccc3[nH]2)=N/C1=C\\c1[nH]c(C)cc1C" }, { "compound_id": 2123033, "pref_name": "APRACLONIDINE HYDROCHLORIDE", "inchikey": "OTQYGBJVDRBCHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10Cl2N4.ClH/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9;/h3-4H,1-2,12H2,(H2,13,14,15);1H", "smiles": "Cl.Nc1cc(Cl)c(N=C2NCCN2)c(Cl)c1" }, { "compound_id": 2318947, "pref_name": "3-HYDROXYBUTYRIC ACID, (+/-)-", "inchikey": "WHBMMWSBFZVSSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)", "smiles": "CC(O)CC(=O)O" }, { "compound_id": 2322296, "pref_name": "LINRODOSTAT", "inchikey": "KRTIYQIPSAGSBP-KLAILNCOSA-N", "inchi": "InChI=1S/C24H24ClFN2O/c1-15(24(29)28-20-9-6-18(25)7-10-20)16-2-4-17(5-3-16)21-12-13-27-23-11-8-19(26)14-22(21)23/h6-17H,2-5H2,1H3,(H,28,29)/t15-,16?,17?/m1/s1", "smiles": "C[C@@H](C(=O)Nc1ccc(Cl)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1" }, { "compound_id": 2321338, "pref_name": "CLORAZEPIC ACID", "inchikey": "XDDJGVMJFWAHJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22)", "smiles": "O=C(O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O" }, { "compound_id": 2126471, "pref_name": "DIHYDRALAZINE", "inchikey": "VQKLRVZQQYVIJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N6/c9-11-7-5-3-1-2-4-6(5)8(12-10)14-13-7/h1-4H,9-10H2,(H,11,13)(H,12,14)", "smiles": "NNc1nnc(NN)c2ccccc12" }, { "compound_id": 2320001, "pref_name": "METHYL SALICYLATE", "inchikey": "OSWPMRLSEDHDFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3", "smiles": "COC(=O)c1ccccc1O" }, { "compound_id": 2126452, "pref_name": "DEXTOFISOPAM", "inchikey": "RUJBDQSFYCKFAA-HNNXBMFYSA-N", "inchi": "InChI=1S/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3/t15-/m0/s1", "smiles": "CC[C@H]1C(C)=NN=C(c2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc21" }, { "compound_id": 2137764, "pref_name": "NICOTINE ISOMETHONIUM ION", "inchikey": "HIOROZIUERMMRQ-NSHDSACASA-N", "inchi": "InChI=1S/C11H17N2/c1-12-7-3-5-10(9-12)11-6-4-8-13(11)2/h3,5,7,9,11H,4,6,8H2,1-2H3/q+1/t11-/m0/s1", "smiles": "CN1CCC[C@H]1c1ccc[n+](C)c1" }, { "compound_id": 2126607, "pref_name": "EPELSIBAN", "inchikey": "UWHCWRQFNKUYCG-QUZACWSFSA-N", "inchi": "InChI=1S/C30H38N4O4/c1-5-18(2)26-28(35)32-25(23-16-21-8-6-7-9-22(21)17-23)29(36)34(26)27(24-11-10-19(3)31-20(24)4)30(37)33-12-14-38-15-13-33/h6-11,18,23,25-27H,5,12-17H2,1-4H3,(H,32,35)/t18-,25+,26+,27+/m0/s1", "smiles": "CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1ccc(C)nc1C" }, { "compound_id": 2123189, "pref_name": "BETAXOLOL HYDROCHLORIDE", "inchikey": "CHDPSNLJFOQTRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H29NO3.ClH/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16;/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3;1H", "smiles": "CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1.Cl" }, { "compound_id": 2129378, "pref_name": "OC000459", "inchikey": "FATGTHLOZSXOBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17FN2O2/c1-13-17(11-16-8-6-14-4-2-3-5-19(14)23-16)18-10-15(22)7-9-20(18)24(13)12-21(25)26/h2-10H,11-12H2,1H3,(H,25,26)", "smiles": "Cc1c(Cc2ccc3ccccc3n2)c2cc(F)ccc2n1CC(=O)O" }, { "compound_id": 2124750, "pref_name": "NELFINAVIR MESYLATE", "inchikey": "NQHXCOAXSHGTIA-SKXNDZRYSA-N", "inchi": "InChI=1S/C32H45N3O4S.CH4O3S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4;1-5(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39);1H3,(H,2,3,4)/t22-,23+,26-,27-,29+;/m0./s1", "smiles": "CS(=O)(=O)O.Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C" }, { "compound_id": 2321530, "pref_name": "BUCLIZINE", "inchikey": "MOYGZHXDRJNJEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3", "smiles": "CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1" }, { "compound_id": 2318619, "pref_name": "ENCALERET SULFATE", "inchikey": "NOJBHZIZNPMQRT-CBASKZFISA-N", "inchi": "InChI=1S/2C29H33ClFNO4.H2O4S.H2O/c2*1-18-13-21(10-11-23(18)28(34)35)25-8-6-5-7-24(25)19(2)36-17-22(33)16-32-29(3,4)15-20-9-12-26(30)27(31)14-20;1-5(2,3)4;/h2*5-14,19,22,32-33H,15-17H2,1-4H3,(H,34,35);(H2,1,2,3,4);1H2/t2*19-,22-;;/m11../s1", "smiles": "Cc1cc(-c2ccccc2[C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc(Cl)c(F)c2)ccc1C(=O)O.Cc1cc(-c2ccccc2[C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc(Cl)c(F)c2)ccc1C(=O)O.O.O=S(=O)(O)O" }, { "compound_id": 2324484, "pref_name": "(+/-)NICOTINE", "inchikey": "SNICXCGAKADSCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3", "smiles": "CN1CCCC1c1cccnc1" }, { "compound_id": 2132139, "pref_name": "ABIRATERONE", "inchikey": "GZOSMCIZMLWJML-VJLLXTKPSA-N", "inchi": "InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC=C2c1cccnc1" }, { "compound_id": 2123179, "pref_name": "BETAINE", "inchikey": "KWIUHFFTVRNATP-UHFFFAOYSA-O", "inchi": "InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1", "smiles": "C[N+](C)(C)CC(=O)O" }, { "compound_id": 2138224, "pref_name": "N-DEMETHYLPROMETHAZINE", "inchikey": "IJOZCCILCJIHOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2S/c1-12(17-2)11-18-13-7-3-5-9-15(13)19-16-10-6-4-8-14(16)18/h3-10,12,17H,11H2,1-2H3", "smiles": "CNC(C)CN1c2ccccc2Sc2ccccc21" }, { "compound_id": 2131197, "pref_name": "LAFUTIDINE", "inchikey": "KMZQAVXSMUKBPD-DJWKRKHSSA-N", "inchi": "InChI=1S/C22H29N3O4S/c26-21(18-30(27)17-20-7-6-14-28-20)23-9-2-5-13-29-22-15-19(8-10-24-22)16-25-11-3-1-4-12-25/h2,5-8,10,14-15H,1,3-4,9,11-13,16-18H2,(H,23,26)/b5-2-", "smiles": "O=C(C[S+]([O-])Cc1ccco1)NC/C=C\\COc1cc(CN2CCCCC2)ccn1" }, { "compound_id": 2319724, "pref_name": "MEXENONE", "inchikey": "MJVGBKJNTFCUJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O3/c1-10-3-5-11(6-4-10)15(17)13-8-7-12(18-2)9-14(13)16/h3-9,16H,1-2H3", "smiles": "COc1ccc(C(=O)c2ccc(C)cc2)c(O)c1" }, { "compound_id": 2127812, "pref_name": "PHENDIMETRAZINE", "inchikey": "MFOCDFTXLCYLKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3", "smiles": "CC1C(c2ccccc2)OCCN1C" }, { "compound_id": 2124676, "pref_name": "MIDOSTAURIN", "inchikey": "BMGQWWVMWDBQGC-IIFHNQTCSA-N", "inchi": "InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m1/s1", "smiles": "CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4" }, { "compound_id": 2124577, "pref_name": "MELPHALAN HYDROCHLORIDE", "inchikey": "OUUYBRCCFUEMLH-YDALLXLXSA-N", "inchi": "InChI=1S/C13H18Cl2N2O2.ClH/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19;/h1-4,12H,5-9,16H2,(H,18,19);1H/t12-;/m0./s1", "smiles": "Cl.N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O" }, { "compound_id": 2127342, "pref_name": "METHOXYAMINE", "inchikey": "GMPKIPWJBDOURN-UHFFFAOYSA-N", "inchi": "InChI=1S/CH5NO/c1-3-2/h2H2,1H3", "smiles": "CON" }, { "compound_id": 2319242, "pref_name": "WP 1066", "inchikey": "VFUAJMPDXIRPKO-LQELWAHVSA-N", "inchi": "InChI=1S/C17H14BrN3O/c1-12(13-6-3-2-4-7-13)20-17(22)14(11-19)10-15-8-5-9-16(18)21-15/h2-10,12H,1H3,(H,20,22)/b14-10+/t12-/m0/s1", "smiles": "C[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1" }, { "compound_id": 2320922, "pref_name": "HOMATROPINE HYDROBROMIDE", "inchikey": "DWSGTFTVBLXELC-RDYJJYPNSA-N", "inchi": "InChI=1S/C16H21NO3.BrH/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11;/h2-6,12-15,18H,7-10H2,1H3;1H/t12-,13+,14+,15?;", "smiles": "Br.CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)C(O)c1ccccc1)C2" }, { "compound_id": 2323737, "pref_name": "DUTOGLIPTIN TARTRATE", "inchikey": "SVWHNLVZPGXBNS-RJUBDTSPSA-N", "inchi": "InChI=1S/C10H20BN3O3.C4H6O6/c15-10(7-13-8-3-4-12-6-8)14-5-1-2-9(14)11(16)17;5-1(3(7)8)2(6)4(9)10/h8-9,12-13,16-17H,1-7H2;1-2,5-6H,(H,7,8)(H,9,10)/t8-,9+;/m1./s1", "smiles": "O=C(CN[C@@H]1CCNC1)N1CCC[C@H]1B(O)O.O=C(O)C(O)C(O)C(=O)O" }, { "compound_id": 2127142, "pref_name": "LAQUINIMOD", "inchikey": "GKWPCEFFIHSJOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17ClN2O3/c1-3-22(12-8-5-4-6-9-12)19(25)16-17(23)15-13(20)10-7-11-14(15)21(2)18(16)24/h4-11,23H,3H2,1-2H3", "smiles": "CCN(C(=O)c1c(O)c2c(Cl)cccc2n(C)c1=O)c1ccccc1" }, { "compound_id": 2137704, "pref_name": "17ALPHA-METHYL-5ALPHA-ANDROSTONE-3ALPHA,17BETA-DIOL", "inchikey": "QGKQXZFZOIQFBI-XSWYFRFISA-N", "inchi": "InChI=1S/C20H34O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h13-17,21-22H,4-12H2,1-3H3/t13-,14+,15+,16-,17-,18-,19-,20-/m0/s1", "smiles": "C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O" }, { "compound_id": 2134251, "pref_name": "CHLOROPROCAINE", "inchikey": "VDANGULDQQJODZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3", "smiles": "CCN(CC)CCOC(=O)c1ccc(N)cc1Cl" }, { "compound_id": 2125275, "pref_name": "SODIUM TETRADECYL SULFATE", "inchikey": "FVEFRICMTUKAML-UHFFFAOYSA-M", "inchi": "InChI=1S/C14H30O4S.Na/c1-5-7-8-13(6-2)9-10-14(11-12(3)4)18-19(15,16)17;/h12-14H,5-11H2,1-4H3,(H,15,16,17);/q;+1/p-1", "smiles": "CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-].[Na+]" }, { "compound_id": 2322095, "pref_name": "CYCLOGUANIL PAMOATE", "inchikey": "LUNRMKZYOGNOTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16O6.2C11H14ClN5/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;2*1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2*3-6H,1-2H3,(H4,13,14,15,16)", "smiles": "CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1.CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O" }, { "compound_id": 2129157, "pref_name": "TOCOPHEROL ACETATE", "inchikey": "ZAKOWWREFLAJOT-ADUHFSDSSA-N", "inchi": "InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31?/m1/s1", "smiles": "CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2" }, { "compound_id": 2321163, "pref_name": "REPROTEROL HYDROCHLORIDE", "inchikey": "XSFWDHONRBZVEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23N5O5.ClH/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)5-3-4-19-9-14(26)11-6-12(24)8-13(25)7-11;/h6-8,10,14,19,24-26H,3-5,9H2,1-2H3;1H", "smiles": "Cl.Cn1c(=O)c2c(ncn2CCCNCC(O)c2cc(O)cc(O)c2)n(C)c1=O" }, { "compound_id": 2320312, "pref_name": "ETHION", "inchikey": "RIZMRRKBZQXFOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3", "smiles": "CCOP(=S)(OCC)SCSP(=S)(OCC)OCC" }, { "compound_id": 2321817, "pref_name": "BEFIRADOL", "inchikey": "PKZXLMVXBZICTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22ClF2N3O/c1-14-2-4-16(25-11-14)12-24-13-20(23)6-8-26(9-7-20)19(27)15-3-5-18(22)17(21)10-15/h2-5,10-11,24H,6-9,12-13H2,1H3", "smiles": "Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1" }, { "compound_id": 2138098, "pref_name": "N'-HYDROXYMETHYL-NORNICOTINE", "inchikey": "GQUFOBHEPVFQMD-VIFPVBQESA-N", "inchi": "InChI=1S/C10H12N2O2/c13-7-12-9(3-4-10(12)14)8-2-1-5-11-6-8/h1-2,5-6,9,13H,3-4,7H2/t9-/m0/s1", "smiles": "O=C1CC[C@@H](c2cccnc2)N1CO" }, { "compound_id": 2126440, "pref_name": "DEXCHLORPHENIRAMINE", "inchikey": "SOYKEARSMXGVTM-HNNXBMFYSA-N", "inchi": "InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m0/s1", "smiles": "CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1" }, { "compound_id": 2137981, "pref_name": "(S)-(2-(AMINOMETHYL)PIPERIDIN-1-YL)(5-(4-FLUOROPHENYL)-2-METHYLTHIAZOL-4-YL)METHANONE", "inchikey": "ROGJKNXMZYYHHM-AWEZNQCLSA-N", "inchi": "InChI=1S/C17H20FN3OS/c1-11-20-15(16(23-11)12-5-7-13(18)8-6-12)17(22)21-9-3-2-4-14(21)10-19/h5-8,14H,2-4,9-10,19H2,1H3/t14-/m0/s1", "smiles": "Cc1nc(C(=O)N2CCCC[C@H]2CN)c(-c2ccc(F)cc2)s1" }, { "compound_id": 2322188, "pref_name": "BRICICLIB SODIUM", "inchikey": "MIBWXNAYNGADJD-MIIBGCIDSA-L", "inchi": "InChI=1S/C19H23O10PS.2Na/c1-25-14-10-17(27-3)15(18(11-14)28-4)7-8-31(23,24)12-13-5-6-16(26-2)19(9-13)29-30(20,21)22;;/h5-11H,12H2,1-4H3,(H2,20,21,22);;/q;2*+1/p-2/b8-7+;;", "smiles": "COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(OP(=O)([O-])[O-])c2)c(OC)c1.[Na+].[Na+]" }, { "compound_id": 2127849, "pref_name": "PIRARUBICIN", "inchikey": "KMSKQZKKOZQFFG-HSUXVGOQSA-N", "inchi": "InChI=1S/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3/t14-,17-,19-,21-,22-,31+,32-/m0/s1", "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1" }, { "compound_id": 2125533, "pref_name": "TRIMETHAPHAN CAMSYLATE", "inchikey": "HALWUDBBYKMYPW-UHFFFAOYSA-M", "inchi": "InChI=1S/C22H25N2OS.C10H16O4S/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h1-6,8-11,19-21H,7,12-16H2;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1", "smiles": "CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1" }, { "compound_id": 2123768, "pref_name": "DROSPIRENONE", "inchikey": "METQSPRSQINEEU-HXCATZOESA-N", "inchi": "InChI=1S/C24H30O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h9,13-16,18,20-21H,3-8,10-11H2,1-2H3/t13-,14+,15-,16+,18+,20-,21+,22-,23+,24+/m1/s1", "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1)[C@H]1C[C@H]1C1=CC(=O)CC[C@@]13C" }, { "compound_id": 2319874, "pref_name": "BRYOSTATIN", "inchikey": "MJQUEDHRCUIRLF-TVIXENOKSA-N", "inchi": "InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16+,30-20+,31-22+/t28-,32-,33+,34+,35-,36+,37-,38+,43+,46+,47-/m1/s1", "smiles": "CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)C[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3" }, { "compound_id": 2318747, "pref_name": "AT-9283", "inchikey": "LOLPPWBBNUVNQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)", "smiles": "O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1" }, { "compound_id": 2319954, "pref_name": "PIPERAQUINE TETRAPHOSPHATE", "inchikey": "OAKKJVUSSVZQRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H32Cl2N6.4H3O4P/c30-22-2-4-24-26(20-22)32-8-6-28(24)36-16-12-34(13-17-36)10-1-11-35-14-18-37(19-15-35)29-7-9-33-27-21-23(31)3-5-25(27)29;4*1-5(2,3)4/h2-9,20-21H,1,10-19H2;4*(H3,1,2,3,4)", "smiles": "Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O" }, { "compound_id": 2318995, "pref_name": "METOCURINE", "inchikey": "JFXBEKISTKFVAB-AJQTZOPKSA-N", "inchi": "InChI=1S/C40H48N2O6/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36/h9-14,21-24,31-32H,15-20H2,1-8H3/q+2/t31-,32+/m0/s1", "smiles": "COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)[C@H]3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3" }, { "compound_id": 2128349, "pref_name": "TALNETANT", "inchikey": "BIAVGWDGIJKWRM-FQEVSTJZSA-N", "inchi": "InChI=1S/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29)/t20-/m0/s1", "smiles": "CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1" }, { "compound_id": 2130622, "pref_name": "HYDROCODONE", "inchikey": "LLPOLZWFYMWNKH-CMKMFDCUSA-N", "inchi": "InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1", "smiles": "COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314" }, { "compound_id": 2319130, "pref_name": "ULIMORELIN HYDROCHLORIDE", "inchikey": "ZWIXEQBDJMFCMN-DHHNQDMHSA-N", "inchi": "InChI=1S/C30H39FN4O4.ClH.H2O/c1-19-18-33-27(23-12-13-23)30(38)35(3)20(2)28(36)34-25(17-21-10-14-24(31)15-11-21)29(37)32-16-6-8-22-7-4-5-9-26(22)39-19;;/h4-5,7,9-11,14-15,19-20,23,25,27,33H,6,8,12-13,16-18H2,1-3H3,(H,32,37)(H,34,36);1H;1H2/t19-,20-,25-,27+;;/m1../s1", "smiles": "C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O1.Cl.O" }, { "compound_id": 2128361, "pref_name": "TANNIC ACID", "inchikey": "LRBQNJMCXXYXIU-PPKXGCFTSA-N", "inchi": "InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/t52-,63-,64+,65-,76+/m1/s1", "smiles": "O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1" }, { "compound_id": 2124972, "pref_name": "PHENYLBUTAZONE", "inchikey": "VYMDGNCVAMGZFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3", "smiles": "CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O" }, { "compound_id": 2321849, "pref_name": "NUMIDARGISTAT", "inchikey": "ZZJLMZYUGLJBSO-LAEOZQHASA-N", "inchi": "InChI=1S/C11H22BN3O5/c1-7(13)9(16)15-5-8(3-2-4-12(19)20)11(14,6-15)10(17)18/h7-8,19-20H,2-6,13-14H2,1H3,(H,17,18)/t7-,8-,11-/m0/s1", "smiles": "C[C@H](N)C(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1" }, { "compound_id": 2324746, "pref_name": "RINTODESTRANT", "inchikey": "KOAITBOFZOEDOC-BJMVGYQFSA-N", "inchi": "InChI=1S/C26H19FO5S/c1-14-11-17(27)12-15(2)23(14)24(31)26-25(20-9-6-18(28)13-21(20)33-26)32-19-7-3-16(4-8-19)5-10-22(29)30/h3-13,28H,1-2H3,(H,29,30)/b10-5+", "smiles": "Cc1cc(F)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1" }, { "compound_id": 2138262, "pref_name": "2-ETHYL-2-(HYDROXYMETHYL)SUCCINIMIDE", "inchikey": "JDNLIMWIEMRHRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO3/c1-2-7(4-9)3-5(10)8-6(7)11/h9H,2-4H2,1H3,(H,8,10,11)", "smiles": "CCC1(CO)CC(=O)NC1=O" }, { "compound_id": 2127690, "pref_name": "PAPAVERINE", "inchikey": "XQYZDYMELSJDRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3", "smiles": "COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC" }, { "compound_id": 2124033, "pref_name": "FLURAZEPAM HYDROCHLORIDE", "inchikey": "ZIIJJOPLRSCQNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23ClFN3O.2ClH/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23;;/h5-10,13H,3-4,11-12,14H2,1-2H3;2*1H", "smiles": "CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21.Cl.Cl" }, { "compound_id": 2320640, "pref_name": "ACRIFLAVINE", "inchikey": "PEJLNXHANOHNSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N3.C13H11N3.ClH/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17;14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10;/h2-8H,1H3,(H3,15,16);1-7H,14-15H2;1H", "smiles": "C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.Nc1ccc2cc3ccc(N)cc3nc2c1.[Cl-]" }, { "compound_id": 2321693, "pref_name": "D-FLUOROMETHYLTYROSINE", "inchikey": "GEBHVOHKNWLITQ-SECBINFHSA-N", "inchi": "InChI=1S/C10H12FNO3/c11-6-15-8-3-1-7(2-4-8)5-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m1/s1", "smiles": "N[C@H](Cc1ccc(OCF)cc1)C(=O)O" }, { "compound_id": 2125870, "pref_name": "ATORVASTATIN", "inchikey": "XUKUURHRXDUEBC-KAYWLYCHSA-N", "inchi": "InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1", "smiles": "CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O" }, { "compound_id": 2126114, "pref_name": "CALCIUM CARBONATE", "inchikey": "VTYYLEPIZMXCLO-UHFFFAOYSA-L", "inchi": "InChI=1S/CH2O3.Ca/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2", "smiles": "O=C([O-])[O-].[Ca+2]" }, { "compound_id": 2321542, "pref_name": "LMP-744", "inchikey": "QCSDJDQOJBQTDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24N2O7/c1-30-17-8-13-16(11-18(17)31-2)24(29)26(6-3-4-25-5-7-27)22-14-9-19-20(33-12-32-19)10-15(14)23(28)21(13)22/h8-11,25,27H,3-7,12H2,1-2H3", "smiles": "COc1cc2c3c(n(CCCNCCO)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2" }, { "compound_id": 2127018, "pref_name": "INDOLE-3-CARBINOL", "inchikey": "IVYPNXXAYMYVSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2", "smiles": "OCc1c[nH]c2ccccc12" }, { "compound_id": 2124720, "pref_name": "NAFTIFINE HYDROCHLORIDE", "inchikey": "OLUNPKFOFGZHRT-YGCVIUNWSA-N", "inchi": "InChI=1S/C21H21N.ClH/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20;/h2-15H,16-17H2,1H3;1H/b11-8+;", "smiles": "CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12.Cl" }, { "compound_id": 2127320, "pref_name": "MEMANTINE", "inchikey": "BUGYDGFZZOZRHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3", "smiles": "CC12CC3CC(C)(C1)CC(N)(C3)C2" }, { "compound_id": 2320882, "pref_name": "FOSGEMCITABINE PALABENAMIDE, P(RS)-", "inchikey": "NHTKGYOMICWFQZ-KKQYNPQSSA-N", "inchi": "InChI=1S/C25H27F2N4O8P/c1-16(22(33)36-14-17-8-4-2-5-9-17)30-40(35,39-18-10-6-3-7-11-18)37-15-19-21(32)25(26,27)23(38-19)31-13-12-20(28)29-24(31)34/h2-13,16,19,21,23,32H,14-15H2,1H3,(H,30,35)(H2,28,29,34)/t16-,19+,21+,23+,40?/m0/s1", "smiles": "C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1" }, { "compound_id": 2319682, "pref_name": "MITEMCINAL", "inchikey": "BELMMAAWNYFCGF-PZXAHSFZSA-N", "inchi": "InChI=1S/C40H69NO12/c1-16-28-40(12,47-15)33(43)23(6)31-21(4)18-39(11,53-31)35(52-37-30(42)27(17-22(5)48-37)41(13)20(2)3)24(7)32(25(8)36(45)50-28)51-29-19-38(10,46-14)34(44)26(9)49-29/h20,22-30,32,34-35,37,42,44H,16-19H2,1-15H3/t22-,23+,24+,25-,26+,27+,28-,29+,30-,32+,34+,35-,37+,38-,39-,40-/m1/s1", "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@]2(C)CC(C)=C(O2)[C@H](C)C(=O)[C@]1(C)OC" }, { "compound_id": 2128656, "pref_name": "VERUBULIN", "inchikey": "SNHCRNMVYDHVDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N3O/c1-12-18-16-7-5-4-6-15(16)17(19-12)20(2)13-8-10-14(21-3)11-9-13/h4-11H,1-3H3", "smiles": "COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1" }, { "compound_id": 2319864, "pref_name": "ROLUPERIDONE HYDROCHLORIDE", "inchikey": "NZKANSJXJCILHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23FN2O2.ClH.2H2O/c23-19-7-5-17(6-8-19)21(26)15-24-11-9-16(10-12-24)13-25-14-18-3-1-2-4-20(18)22(25)27;;;/h1-8,16H,9-15H2;1H;2*1H2", "smiles": "Cl.O.O.O=C(CN1CCC(CN2Cc3ccccc3C2=O)CC1)c1ccc(F)cc1" }, { "compound_id": 2319137, "pref_name": "VABICASERIN HYDROCHLORIDE", "inchikey": "PYPPENBDXAWXJC-QNTKWALQSA-N", "inchi": "InChI=1S/C15H20N2.ClH/c1-3-11-9-16-7-8-17-10-12-4-2-5-13(12)14(6-1)15(11)17;/h1,3,6,12-13,16H,2,4-5,7-10H2;1H/t12-,13-;/m0./s1", "smiles": "Cl.c1cc2c3c(c1)[C@H]1CCC[C@H]1CN3CCNC2" }, { "compound_id": 2125944, "pref_name": "BENFOTIAMINE", "inchikey": "BTNNPSLJPBRMLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)", "smiles": "CC(=C(CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N" }, { "compound_id": 2323637, "pref_name": "TRICAPRILIN", "inchikey": "VLPFTAMPNXLGLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3", "smiles": "CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC" }, { "compound_id": 2324135, "pref_name": "METHYLPREDNISOLONE ACETATE", "inchikey": "PLBHSZGDDKCEHR-LFYFAGGJSA-N", "inchi": "InChI=1S/C24H32O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h5,7,10,13,16-17,19,21,27,29H,6,8-9,11-12H2,1-4H3/t13-,16-,17-,19-,21+,22-,23-,24-/m0/s1", "smiles": "CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C" }, { "compound_id": 2137649, "pref_name": "BUSPIRONE-N-OXIDE", "inchikey": "PXFOIYSPRVISSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H31N5O3/c27-18-16-21(6-1-2-7-21)17-19(28)25(18)10-3-4-13-26(29)14-11-24(12-15-26)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2", "smiles": "O=C1CC2(CCCC2)CC(=O)N1CCCC[N+]1([O-])CCN(c2ncccn2)CC1" }, { "compound_id": 2137744, "pref_name": "2,4-DIAMINO-N10-METHYL-PTEROIC ACID", "inchikey": "LWCXZSDKANNOAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N7O2/c1-22(10-4-2-8(3-5-10)14(23)24)7-9-6-18-13-11(19-9)12(16)20-15(17)21-13/h2-6H,7H2,1H3,(H,23,24)(H4,16,17,18,20,21)", "smiles": "CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1" }, { "compound_id": 2124590, "pref_name": "MEPREDNISONE", "inchikey": "PIDANAQULIKBQS-RNUIGHNZSA-N", "inchi": "InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,12,15-16,19,23,27H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,19+,20-,21-,22-/m0/s1", "smiles": "C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO" }, { "compound_id": 2318870, "pref_name": "PCS-499", "inchikey": "NSMXQKNUPPXBRG-WHPHVCHMSA-N", "inchi": "InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3/t9-/m0/s1/i1D3,6D2", "smiles": "[2H]C([2H])([2H])[C@H](O)C([2H])([2H])CCCn1c(=O)c2c(ncn2C)n(C)c1=O" }, { "compound_id": 2126552, "pref_name": "ELAGOLIX", "inchikey": "HEAUOKZIVMZVQL-VWLOTQADSA-N", "inchi": "InChI=1S/C32H30F5N3O5/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42)/t25-/m0/s1", "smiles": "COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F" }, { "compound_id": 2123933, "pref_name": "ETHIONAMIDE", "inchikey": "AEOCXXJPGCBFJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)", "smiles": "CCc1cc(C(N)=S)ccn1" }, { "compound_id": 2322418, "pref_name": "MIVAVOTINIB CITRATE", "inchikey": "ZVPYVZMKBQYKQG-ZVWHLABXSA-N", "inchi": "InChI=1S/C17H21FN6O.C6H8O7/c1-24-8-9(6-21-24)15-13-10(7-20-17(13)25)14(18)16(23-15)22-12-5-3-2-4-11(12)19;7-3(8)1-6(13,5(11)12)2-4(9)10/h6,8,11-12H,2-5,7,19H2,1H3,(H,20,25)(H,22,23);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t11-,12+;/m0./s1", "smiles": "Cn1cc(-c2nc(N[C@@H]3CCCC[C@@H]3N)c(F)c3c2C(=O)NC3)cn1.O=C(O)CC(O)(CC(=O)O)C(=O)O" }, { "compound_id": 2124643, "pref_name": "METHYLNALTREXONE BROMIDE", "inchikey": "IFGIYSGOEZJNBE-KNLJMPJLSA-N", "inchi": "InChI=1S/C21H25NO4.BrH/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13;/h4-5,12,16,19,25H,2-3,6-11H2,1H3;1H/t16-,19+,20+,21-,22?;/m1./s1", "smiles": "C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.[Br-]" }, { "compound_id": 2128701, "pref_name": "VTP-27999", "inchikey": "NXWASIVXQMMPLM-ZXMXYHOLSA-N", "inchi": "InChI=1S/C26H41ClN4O5/c1-28-23(14-19-6-5-12-35-18-19)16-30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)/t19-,21-,23+,24+/m1/s1", "smiles": "CN[C@H](CNC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1)C[C@H]1CCCOC1" }, { "compound_id": 2324829, "pref_name": "E-7130", "inchikey": "MJMBDBINYFNDST-UWJPGFHWSA-N", "inchi": "InChI=1S/C58H83NO17/c1-25-13-31-7-9-35-26(2)14-33(62-35)11-12-56-22-43-52(75-56)53-54(68-43)55(76-56)51-36(66-53)10-8-32(64-51)15-46(61)70-50-30(6)49-40(65-39(50)17-37(63-31)29(25)5)18-38-42(67-49)21-58(71-38)23-44-48(74-58)28(4)20-57(73-44)19-27(3)47-41(72-57)16-34(60)45(24-59)69-47/h25,27-28,30-45,47-55,60H,2,5,7-24,59H2,1,3-4,6H3/t25-,27+,28+,30+,31+,32-,33+,34-,35+,36+,37-,38-,39+,40+,41+,42-,43+,44+,45-,47+,48+,49+,50-,51+,52+,53+,54-,55+,56+,57-,58+/m1/s1", "smiles": "C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)O[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H]1C[C@H]2O[C@@]4(C[C@@H]5O[C@]6(C[C@H](C)[C@@H]7O[C@H](CN)[C@H](O)C[C@@H]7O6)C[C@H](C)[C@@H]5O4)C[C@H]2O[C@H]1[C@@H]3C" }, { "compound_id": 2318872, "pref_name": "KD7040", "inchikey": "ZJFFPGMGWOEQLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N6O2S/c1-22(17-20-16(21-26-17)23-8-6-19-11-23)7-2-5-18-10-13-3-4-14-15(9-13)25-12-24-14/h3-4,6,8-9,11,18H,2,5,7,10,12H2,1H3", "smiles": "CN(CCCNCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1" }, { "compound_id": 2126279, "pref_name": "CLENBUTEROL HYDROCHLORIDE", "inchikey": "OPXKTCUYRHXSBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18Cl2N2O.ClH/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7;/h4-5,10,16-17H,6,15H2,1-3H3;1H", "smiles": "CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1.Cl" }, { "compound_id": 2323895, "pref_name": "BENDAMUSTINE DODECYL ESTER", "inchikey": "RJNURICEBYUKHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H45Cl2N3O2/c1-3-4-5-6-7-8-9-10-11-12-22-35-28(34)15-13-14-27-31-25-23-24(16-17-26(25)32(27)2)33(20-18-29)21-19-30/h16-17,23H,3-15,18-22H2,1-2H3", "smiles": "CCCCCCCCCCCCOC(=O)CCCc1nc2cc(N(CCCl)CCCl)ccc2n1C" }, { "compound_id": 2126819, "pref_name": "GAXILOSE", "inchikey": "BYZQBCIYLALLPA-NOPGXMAYSA-N", "inchi": "InChI=1S/C11H20O10/c12-1-4(15)7(16)5(2-13)20-11-10(19)9(18)8(17)6(3-14)21-11/h1,4-11,13-19H,2-3H2/t4-,5+,6+,7+,8-,9-,10+,11+/m0/s1", "smiles": "O=C[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" }, { "compound_id": 2124732, "pref_name": "NANDROLONE DECANOATE", "inchikey": "JKWKMORAXJQQSR-MOPIKTETSA-N", "inchi": "InChI=1S/C28H44O3/c1-3-4-5-6-7-8-9-10-27(30)31-26-16-15-25-24-13-11-20-19-21(29)12-14-22(20)23(24)17-18-28(25,26)2/h19,22-26H,3-18H2,1-2H3/t22-,23+,24+,25-,26-,28-/m0/s1", "smiles": "CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C" }, { "compound_id": 2126774, "pref_name": "FOSCARNET", "inchikey": "ZJAOAACCNHFJAH-UHFFFAOYSA-N", "inchi": "InChI=1S/CH3O5P/c2-1(3)7(4,5)6/h(H,2,3)(H2,4,5,6)", "smiles": "O=C(O)P(=O)(O)O" }, { "compound_id": 2126529, "pref_name": "EBASTINE", "inchikey": "MJJALKDDGIKVBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3", "smiles": "CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1" }, { "compound_id": 2124697, "pref_name": "MOLINDONE HYDROCHLORIDE", "inchikey": "GQWNECFJGBQMBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N2O2.ClH/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18;/h12,17H,3-10H2,1-2H3;1H", "smiles": "CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2.Cl" }, { "compound_id": 2321254, "pref_name": "HENAGLIFLOZIN", "inchikey": "HYTPDMFFHVZBOR-VNXMGFANSA-N", "inchi": "InChI=1S/C22H24ClFO7/c1-2-29-17-6-3-12(8-16(17)24)7-13-9-14(4-5-15(13)23)22-20(28)18(26)19(27)21(10-25,31-22)11-30-22/h3-6,8-9,18-20,25-28H,2,7,10-11H2,1H3/t18-,19-,20+,21+,22+/m0/s1", "smiles": "CCOc1ccc(Cc2cc([C@@]34OC[C@@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1F" }, { "compound_id": 2324378, "pref_name": "MIRAMISTIN ION", "inchikey": "YEAYHNRJRKXWNV-UHFFFAOYSA-O", "inchi": "InChI=1S/C26H46N2O/c1-4-5-6-7-8-9-10-11-12-13-17-21-26(29)27-22-18-23-28(2,3)24-25-19-15-14-16-20-25/h14-16,19-20H,4-13,17-18,21-24H2,1-3H3/p+1", "smiles": "CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1ccccc1" }, { "compound_id": 2324911, "pref_name": "DEUDOMPERIDONE", "inchikey": "FGXWKSZFVQUSTL-GYABSUSNSA-N", "inchi": "InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)/i1D,2D,4D,5D", "smiles": "[2H]c1c([2H])c([2H])c2c([nH]c(=O)n2CCCN2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)c1[2H]" }, { "compound_id": 2122865, "pref_name": "ACETYLCHOLINE CHLORIDE", "inchikey": "JUGOREOARAHOCO-UHFFFAOYSA-M", "inchi": "InChI=1S/C7H16NO2.ClH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1", "smiles": "CC(=O)OCC[N+](C)(C)C.[Cl-]" }, { "compound_id": 2324616, "pref_name": "AMCENESTRANT", "inchikey": "KISZAGQTIXIVAR-VWLOTQADSA-N", "inchi": "InChI=1S/C31H30Cl2FNO3/c32-23-8-12-27(29(33)18-23)28-4-1-3-21-17-22(31(36)37)7-11-26(21)30(28)20-5-9-24(10-6-20)38-25-13-16-35(19-25)15-2-14-34/h5-12,17-18,25H,1-4,13-16,19H2,(H,36,37)/t25-/m0/s1", "smiles": "O=C(O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1" }, { "compound_id": 2124960, "pref_name": "PHENDIMETRAZINE TARTRATE", "inchikey": "VEPOHXYIFQMVHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO.C4H6O6/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11;5-1(3(7)8)2(6)4(9)10/h3-7,10,12H,8-9H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)", "smiles": "CC1C(c2ccccc2)OCCN1C.O=C(O)C(O)C(O)C(=O)O" }, { "compound_id": 2122892, "pref_name": "ALBENDAZOLE", "inchikey": "HXHWSAZORRCQMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)", "smiles": "CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1" }, { "compound_id": 2137682, "pref_name": "5-HYDROXY-5-(4-((6-METHOXY-1-METHYL-1H-BENZO[D]IMIDAZOL-2-YL)METHOXY)BENZYL)THIAZOLIDINE-2,4-DIONE", "inchikey": "XNQOLTRRIYKGSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19N3O5S/c1-23-16-9-14(27-2)7-8-15(16)21-17(23)11-28-13-5-3-12(4-6-13)10-20(26)18(24)22-19(25)29-20/h3-9,26H,10-11H2,1-2H3,(H,22,24,25)", "smiles": "COc1ccc2nc(COc3ccc(CC4(O)SC(=O)NC4=O)cc3)n(C)c2c1" }, { "compound_id": 2320604, "pref_name": "DIBENZEPIN", "inchikey": "QPGGEKPRGVJKQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N3O/c1-19(2)12-13-21-17-11-7-6-10-16(17)20(3)15-9-5-4-8-14(15)18(21)22/h4-11H,12-13H2,1-3H3", "smiles": "CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21" }, { "compound_id": 2319205, "pref_name": "REMOXIPRIDE HYDROCHLORIDE", "inchikey": "SPFVHFBNXPARTR-IDMXKUIJSA-N", "inchi": "InChI=1S/C16H23BrN2O3.ClH.H2O/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3;;/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20);1H;1H2/t11-;;/m0../s1", "smiles": "CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC.Cl.O" }, { "compound_id": 2321776, "pref_name": "E-2212", "inchikey": "SSGLBUGNISHUAO-RDELFYGPSA-N", "inchi": "InChI=1S/C25H23F3N6O/c1-16-14-33(15-29-16)21-11-9-17(30-24(21)35-2)10-12-22-31-23-19(7-5-13-34(23)32-22)18-6-3-4-8-20(18)25(26,27)28/h3-4,6,8-12,14-15,19H,5,7,13H2,1-2H3/b12-10+/t19-/m0/s1", "smiles": "COc1nc(/C=C/c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1" }, { "compound_id": 2137855, "pref_name": "3-HYDROXYDESMONOMETHYLPROMAZINE", "inchikey": "KPNZJQVYAKBDDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2OS/c1-17-9-4-10-18-13-5-2-3-6-15(13)20-16-11-12(19)7-8-14(16)18/h2-3,5-8,11,17,19H,4,9-10H2,1H3", "smiles": "CNCCCN1c2ccccc2Sc2cc(O)ccc21" }, { "compound_id": 2125826, "pref_name": "APTO-253", "inchikey": "NIRXBXIPHUTNNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14FN5/c1-11-17(15-10-12(23)6-7-16(15)26-11)22-27-20-13-4-2-8-24-18(13)19-14(21(20)28-22)5-3-9-25-19/h2-10,26H,1H3,(H,27,28)", "smiles": "Cc1[nH]c2ccc(F)cc2c1-c1nc2c3cccnc3c3ncccc3c2[nH]1" }, { "compound_id": 2321585, "pref_name": "ADELMIDROL", "inchikey": "PAHZPHDAJQIETD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26N2O4/c16-10-8-14-12(18)6-4-2-1-3-5-7-13(19)15-9-11-17/h16-17H,1-11H2,(H,14,18)(H,15,19)", "smiles": "O=C(CCCCCCCC(=O)NCCO)NCCO" }, { "compound_id": 2125645, "pref_name": "552-02", "inchikey": "NTRKMGDUWYBLMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26ClN7O4/c20-15-17(22)26-16(21)14(25-15)18(30)27-19(23)24-8-2-1-3-11-4-6-13(7-5-11)31-10-12(29)9-28/h4-7,12,28-29H,1-3,8-10H2,(H4,21,22,26)(H3,23,24,27,30)", "smiles": "N/C(=N\\C(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccc(OCC(O)CO)cc1" }, { "compound_id": 2323798, "pref_name": "SOLIFENACIN SUCCINATE", "inchikey": "RXZMMZZRUPYENV-VROPFNGYSA-N", "inchi": "InChI=1S/C23H26N2O2.C4H6O4/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19;5-3(6)1-2-4(7)8/h1-9,18,21-22H,10-16H2;1-2H2,(H,5,6)(H,7,8)/t21-,22-;/m0./s1", "smiles": "O=C(O)CCC(=O)O.O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1" }, { "compound_id": 2127200, "pref_name": "LICARBAZEPINE", "inchikey": "BMPDWHIDQYTSHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19)", "smiles": "NC(=O)N1c2ccccc2CC(O)c2ccccc21" }, { "compound_id": 2322456, "pref_name": "4-IMIDAZOLECARBOXYLIC ACID", "inchikey": "NKWCGTOZTHZDHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4N2O2/c7-4(8)3-1-5-2-6-3/h1-2H,(H,5,6)(H,7,8)", "smiles": "O=C(O)c1c[nH]cn1" }, { "compound_id": 2131142, "pref_name": "PAZOPANIB", "inchikey": "CUIHSIWYWATEQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25)", "smiles": "Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O" }, { "compound_id": 2127860, "pref_name": "PKI-179", "inchikey": "WXUUCRLKXQMWRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H28N8O3/c34-25(28-19-7-9-26-10-8-19)27-18-3-1-17(2-4-18)22-29-23(32-11-13-35-14-12-32)31-24(30-22)33-20-5-6-21(33)16-36-15-20/h1-4,7-10,20-21H,5-6,11-16H2,(H2,26,27,28,34)", "smiles": "O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4CCC3COC4)n2)cc1" }, { "compound_id": 2321021, "pref_name": "TETRAHYDROCANNABIVARIN", "inchikey": "ZROLHBHDLIHEMS-HUUCEWRRSA-N", "inchi": "InChI=1S/C19H26O2/c1-5-6-13-10-16(20)18-14-9-12(2)7-8-15(14)19(3,4)21-17(18)11-13/h9-11,14-15,20H,5-8H2,1-4H3/t14-,15-/m1/s1", "smiles": "CCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21" }, { "compound_id": 2320457, "pref_name": "PIPENZOLATE", "inchikey": "WPUKUEMZZRVAKZ-NFBKMPQASA-N", "inchi": "InChI=1S/C22H28NO3/c1-3-23(2)16-10-15-20(17-23)26-21(24)22(25,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,20,25H,3,10,15-17H2,1-2H3/q+1/t20-,23-/m1/s1", "smiles": "CC[N@+]1(C)CCC[C@@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C1" }, { "compound_id": 2324734, "pref_name": "BLU-782", "inchikey": "SWVYYNLRVIYURK-AREMUKBSSA-N", "inchi": "InChI=1S/C31H42N6O4/c1-4-40-31(9-12-34(13-10-31)23(2)3)25-5-6-27(32-20-25)24-19-29-28(7-11-33-37(29)21-24)35-14-16-36(17-15-35)30(38)41-26-8-18-39-22-26/h5-7,11,19-21,23,26H,4,8-10,12-18,22H2,1-3H3/t26-/m1/s1", "smiles": "CCOC1(c2ccc(-c3cc4c(N5CCN(C(=O)O[C@@H]6CCOC6)CC5)ccnn4c3)nc2)CCN(C(C)C)CC1" }, { "compound_id": 2128589, "pref_name": "ULARITIDE", "inchikey": "IUCCYQIEZNQWRS-DWWHXVEHSA-N", "inchi": "InChI=1S/C145H234N52O44S3/c1-11-72(6)112-137(238)171-60-106(208)172-73(7)113(214)177-86(40-41-103(146)205)122(223)190-95(63-198)116(217)170-61-108(210)175-88(51-70(2)3)114(215)169-62-109(211)176-100(133(234)187-92(56-104(147)206)127(228)193-97(65-200)130(231)186-91(54-77-27-16-13-17-28-77)126(227)180-82(31-20-45-163-142(153)154)119(220)189-94(139(240)241)55-78-36-38-79(204)39-37-78)68-243-244-69-101(134(235)185-90(53-76-25-14-12-15-26-76)115(216)168-58-105(207)167-59-107(209)174-80(29-18-43-161-140(149)150)117(218)182-87(42-50-242-10)123(224)188-93(57-110(212)213)128(229)181-85(124(225)196-112)34-23-48-166-145(159)160)195-132(233)99(67-202)194-131(232)98(66-201)192-120(221)83(32-21-46-164-143(155)156)178-118(219)81(30-19-44-162-141(151)152)179-125(226)89(52-71(4)5)184-129(230)96(64-199)191-121(222)84(33-22-47-165-144(157)158)183-135(236)102-35-24-49-197(102)138(239)74(8)173-136(237)111(148)75(9)203/h12-17,25-28,36-39,70-75,80-102,111-112,198-204H,11,18-24,29-35,40-69,148H2,1-10H3,(H2,146,205)(H2,147,206)(H,167,207)(H,168,216)(H,169,215)(H,170,217)(H,171,238)(H,172,208)(H,173,237)(H,174,209)(H,175,210)(H,176,211)(H,177,214)(H,178,219)(H,179,226)(H,180,227)(H,181,229)(H,182,218)(H,183,236)(H,184,230)(H,185,235)(H,186,231)(H,187,234)(H,188,224)(H,189,220)(H,190,223)(H,191,222)(H,192,221)(H,193,228)(H,194,232)(H,195,233)(H,196,225)(H,212,213)(H,240,241)(H4,149,150,161)(H4,151,152,162)(H4,153,154,163)(H4,155,156,164)(H4,157,158,165)(H4,159,160,166)/t72-,73-,74-,75+,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,111-,112-/m0/s1", "smiles": "CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CNC1=O" }, { "compound_id": 2322451, "pref_name": "REVEXEPRIDE", "inchikey": "FOUUNSGQVBGYQM-SUMWQHHRSA-N", "inchi": "InChI=1S/C21H32ClN3O4/c1-21(2)10-15-18(23)16(22)9-14(19(15)29-21)20(27)24-11-13-5-7-25(12-17(13)26)6-4-8-28-3/h9,13,17,26H,4-8,10-12,23H2,1-3H3,(H,24,27)/t13-,17+/m0/s1", "smiles": "COCCCN1CC[C@@H](CNC(=O)c2cc(Cl)c(N)c3c2OC(C)(C)C3)[C@H](O)C1" }, { "compound_id": 2320051, "pref_name": "SODIUM CARBONATE", "inchikey": "CDBYLPFSWZWCQE-UHFFFAOYSA-L", "inchi": "InChI=1S/CH2O3.2Na/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2", "smiles": "O=C([O-])[O-].[Na+].[Na+]" }, { "compound_id": 2323864, "pref_name": "VAFIDEMSTAT", "inchikey": "XBBRLCXCBCZIOI-DLBZAZTESA-N", "inchi": "InChI=1S/C19H20N4O2/c20-19-23-22-18(25-19)11-21-17-10-16(17)14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13/h1-9,16-17,21H,10-12H2,(H2,20,23)/t16-,17+/m0/s1", "smiles": "Nc1nnc(CN[C@@H]2C[C@H]2c2ccc(OCc3ccccc3)cc2)o1" }, { "compound_id": 2126411, "pref_name": "DEFACTINIB HYDROCHLORIDE", "inchikey": "RCHQNUQAHJNRBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21F3N8O3S.ClH/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34;/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30);1H", "smiles": "CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1.Cl" }, { "compound_id": 2324256, "pref_name": "LISINOPRIL", "inchikey": "CZRQXSDBMCMPNJ-ZUIPZQNBSA-N", "inchi": "InChI=1S/C21H31N3O5.2H2O/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15;;/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29);2*1H2/t16-,17-,18-;;/m0../s1", "smiles": "NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O.O.O" }, { "compound_id": 2138360, "pref_name": "PENICILLOIC ACID", "inchikey": "KDAWOPKDXRJNHV-MPPDQPJWSA-N", "inchi": "InChI=1S/C16H21N3O5S/c1-16(2)11(15(23)24)19-13(25-16)10(14(21)22)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,13,19H,17H2,1-2H3,(H,18,20)(H,21,22)(H,23,24)/t9-,10+,11+,13-/m1/s1", "smiles": "CC1(C)S[C@H]([C@H](NC(=O)[C@H](N)c2ccccc2)C(=O)O)N[C@H]1C(=O)O" }, { "compound_id": 2324397, "pref_name": "ALVIMOPAN", "inchikey": "UPNUIXSCZBYVBB-JVFUWBCBSA-N", "inchi": "InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1", "smiles": "C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1" }, { "compound_id": 2128249, "pref_name": "SOLIFENACIN", "inchikey": "FBOUYBDGKBSUES-VXKWHMMOSA-N", "inchi": "InChI=1S/C23H26N2O2/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2/t21-,22-/m0/s1", "smiles": "O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1" }, { "compound_id": 2127140, "pref_name": "LANREOTIDE", "inchikey": "PUDHBTGHUJUUFI-SCTWWAJVSA-N", "inchi": "InChI=1S/C54H69N11O10S2/c1-29(2)45-54(75)63-44(53(74)65-46(30(3)66)47(57)68)28-77-76-27-43(62-48(69)38(56)23-32-15-18-33-10-4-5-11-34(33)22-32)52(73)60-41(24-31-16-19-36(67)20-17-31)50(71)61-42(25-35-26-58-39-13-7-6-12-37(35)39)51(72)59-40(49(70)64-45)14-8-9-21-55/h4-7,10-13,15-20,22,26,29-30,38,40-46,58,66-67H,8-9,14,21,23-25,27-28,55-56H2,1-3H3,(H2,57,68)(H,59,72)(H,60,73)(H,61,71)(H,62,69)(H,63,75)(H,64,70)(H,65,74)/t30-,38-,40+,41+,42-,43+,44+,45+,46+/m1/s1", "smiles": "CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC1=O" }, { "compound_id": 2123782, "pref_name": "DYPHYLLINE", "inchikey": "KSCFJBIXMNOVSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3", "smiles": "Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O" }, { "compound_id": 2127763, "pref_name": "PF-03463275", "inchikey": "KYLOBHXXQOZRKK-FICVDOATSA-N", "inchi": "InChI=1S/C19H22ClFN4O/c1-23-7-13-14(8-23)15(13)9-25(19(26)18-10-24(2)11-22-18)6-12-3-4-17(21)16(20)5-12/h3-5,10-11,13-15H,6-9H2,1-2H3/t13-,14+,15+", "smiles": "CN1C[C@H]2[C@@H](C1)[C@@H]2CN(Cc1ccc(F)c(Cl)c1)C(=O)c1cn(C)cn1" }, { "compound_id": 2123415, "pref_name": "CHLOROQUINE HYDROCHLORIDE", "inchikey": "PCFGECQRSMVKCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26ClN3.2ClH/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;;/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);2*1H", "smiles": "CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.Cl.Cl" }, { "compound_id": 2322310, "pref_name": "L-778123", "inchikey": "JNUGFGAVPBYSHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20ClN5O/c23-19-2-1-3-20(10-19)28-9-8-26(15-22(28)29)14-21-12-25-16-27(21)13-18-6-4-17(11-24)5-7-18/h1-7,10,12,16H,8-9,13-15H2", "smiles": "N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1" }, { "compound_id": 2128655, "pref_name": "VERNAKALANT HYDROCHLORIDE", "inchikey": "JMHYCBFEEFHTMK-IIUXMCBISA-N", "inchi": "InChI=1S/C20H31NO4.ClH/c1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21;/h7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3;1H/t16-,17-,18-;/m1./s1", "smiles": "COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC.Cl" }, { "compound_id": 2320933, "pref_name": "PROSCILLARIDIN", "inchikey": "MYEJFUXQJGHEQK-ALRJYLEOSA-N", "inchi": "InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19-,20+,21-,22+,24-,25+,26+,27-,28-,29+,30-/m0/s1", "smiles": "C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O" }, { "compound_id": 2137812, "pref_name": "N-[3-CHLORO-4-(3-OXO-2,3-DIHYDRO-1H,5H-BENZO[3]PYRROLO[1,2-A][1,4]DIAZEPINE-10-CARBONYL)-PHENYL]-5-FLUORO-2-METHYLBENZAMIDE", "inchikey": "HAZIGHWLODGDFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H21ClFN3O3/c1-16-6-7-18(29)12-22(16)26(34)30-19-8-10-21(23(28)13-19)27(35)32-15-20-9-11-25(33)31(20)14-17-4-2-3-5-24(17)32/h2-8,10,12-13,15H,9,11,14H2,1H3,(H,30,34)", "smiles": "Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2C=C3CCC(=O)N3Cc3ccccc32)c(Cl)c1" }, { "compound_id": 2323701, "pref_name": "MAVORIXAFOR", "inchikey": "WVLHHLRVNDMIAR-IBGZPJMESA-N", "inchi": "InChI=1S/C21H27N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-2,6,8-10,13,19H,3-5,7,11-12,14-15,22H2,(H,24,25)/t19-/m0/s1", "smiles": "NCCCCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21" }, { "compound_id": 2137696, "pref_name": "4-EN VALPROIC ACID", "inchikey": "UMYDNZXEHYSVFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h3,7H,1,4-6H2,2H3,(H,9,10)", "smiles": "C=CCC(CCC)C(=O)O" }, { "compound_id": 2126762, "pref_name": "FONDAPARINUX", "inchikey": "TXIFUDXAZRPJLS-CMHJJOLKSA-D", "inchi": "InChI=1S/C35H61N3O49S8.10Na/c1-73-33-18(38-90(55,56)57)23(43)27(14(81-33)7-77-92(61,62)63)84-35-30(87-95(70,71)72)20(40)10(26(83-35)32(47)48)3-75-5-12-17(37-89(52,53)54)29(86-94(67,68)69)28(15(80-12)8-78-93(64,65)66)85-34-24(44)19(39)9(25(82-34)31(45)46)2-74-4-11-16(36-88(49,50)51)22(42)21(41)13(79-11)6-76-91(58,59)60;;;;;;;;;;/h9-30,33-44H,2-8H2,1H3,(H,45,46)(H,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72);;;;;;;;;;/q;10*+1/p-10/t9-,10-,11+,12+,13+,14+,15+,16-,17-,18+,19-,20-,21+,22+,23+,24+,25-,26+,27+,28+,29+,30+,33-,34-,35-;;;;;;;;;;/m0........../s1", "smiles": "CO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](COC[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]4O[C@H](C(=O)[O-])[C@@H](COC[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]5NS(=O)(=O)[O-])[C@H](O)[C@H]4O)[C@H](OS(=O)(=O)[O-])[C@H]3NS(=O)(=O)[O-])[C@H](O)[C@H]2OS(=O)(=O)[O-])[C@H](O)[C@H]1NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]" }, { "compound_id": 2320340, "pref_name": "AR-67", "inchikey": "XUSKJHCMMWAAHV-SANMLTNESA-N", "inchi": "InChI=1S/C26H30N2O5Si/c1-7-26(32)18-11-20-21-16(12-28(20)23(30)17(18)13-33-24(26)31)22(34(5,6)25(2,3)4)15-10-14(29)8-9-19(15)27-21/h8-11,29,32H,7,12-13H2,1-6H3/t26-/m0/s1", "smiles": "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)cc1c2[Si](C)(C)C(C)(C)C" }, { "compound_id": 2319363, "pref_name": "FASITIBANT", "inchikey": "FQVSDHOWSLEEKJ-LJAQVGFWSA-N", "inchi": "InChI=1S/C36H49Cl2N6O6S/c1-24-22-25(2)40-33-26(24)8-6-10-30(33)50-23-27-28(37)11-12-31(32(27)38)51(47,48)41-36(13-20-49-21-14-36)35(46)43-17-15-42(16-18-43)34(45)29(39)9-7-19-44(3,4)5/h6,8,10-12,22,29,41H,7,9,13-21,23,39H2,1-5H3/q+1/t29-/m0/s1", "smiles": "Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1" }, { "compound_id": 2323827, "pref_name": "NAFAMOSTAT MESYLATE", "inchikey": "ZESSXQLDESEKGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17N5O2.CH4O3S/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23;1-5(2,3)4/h1-10H,(H3,20,21)(H4,22,23,24);1H3,(H,2,3,4)", "smiles": "CS(=O)(=O)O.N=C(N)Nc1ccc(C(=O)Oc2ccc3cc(C(=N)N)ccc3c2)cc1" }, { "compound_id": 2319574, "pref_name": "CABOTEGRAVIR SODIUM", "inchikey": "AEZBWGMXBKPGFP-KIUAEZIZSA-M", "inchi": "InChI=1S/C19H17F2N3O5.Na/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21;/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27);/q;+1/p-1/t9-,14+;/m0./s1", "smiles": "C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c([O-])c3C(=O)N12.[Na+]" }, { "compound_id": 2318832, "pref_name": "BRILACIDIN TETRAHYDROCHLORIDE", "inchikey": "QTHBCQCKYVOFDR-PIJQHSLXSA-N", "inchi": "InChI=1S/C40H50F6N14O6.4ClH/c41-39(42,43)21-13-25(57-31(61)5-1-3-9-53-37(47)48)33(65-23-7-11-51-18-23)27(15-21)59-35(63)29-17-30(56-20-55-29)36(64)60-28-16-22(40(44,45)46)14-26(34(28)66-24-8-12-52-19-24)58-32(62)6-2-4-10-54-38(49)50;;;;/h13-17,20,23-24,51-52H,1-12,18-19H2,(H,57,61)(H,58,62)(H,59,63)(H,60,64)(H4,47,48,53)(H4,49,50,54);4*1H/t23-,24-;;;;/m1..../s1", "smiles": "Cl.Cl.Cl.Cl.N=C(N)NCCCCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCNC(=N)N)c3O[C@@H]3CCNC3)ncn2)c1O[C@@H]1CCNC1" }, { "compound_id": 2321370, "pref_name": "PYRAZINE", "inchikey": "KYQCOXFCLRTKLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H", "smiles": "c1cnccn1" }, { "compound_id": 2318844, "pref_name": "BENZOIC ACID", "inchikey": "WPYMKLBDIGXBTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)", "smiles": "O=C(O)c1ccccc1" }, { "compound_id": 2319919, "pref_name": "AZD-7762", "inchikey": "IAYGCINLNONXHY-LBPRGKRZSA-N", "inchi": "InChI=1S/C17H19FN4O2S/c18-11-4-1-3-10(7-11)14-8-13(22-17(19)24)15(25-14)16(23)21-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1", "smiles": "NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@H]1CCCNC1" }, { "compound_id": 2318809, "pref_name": "FENOPROFEN", "inchikey": "RDJGLLICXDHJDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17)", "smiles": "CC(C(=O)O)c1cccc(Oc2ccccc2)c1" }, { "compound_id": 2126131, "pref_name": "CAPIVASERTIB", "inchikey": "JDUBGYFRJFOXQC-KRWDZBQOSA-N", "inchi": "InChI=1S/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(6-12-29)27-20(30)21(23)7-10-28(11-8-21)19-16-5-9-24-18(16)25-13-26-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,27,30)(H,24,25,26)/t17-/m0/s1", "smiles": "NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1" }, { "compound_id": 2124176, "pref_name": "HYDROCHLOROTHIAZIDE", "inchikey": "JZUFKLXOESDKRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)", "smiles": "NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O" }, { "compound_id": 2324297, "pref_name": "TIMCODAR", "inchikey": "MQSMWZHHUGSULF-QNGWXLTQSA-N", "inchi": "InChI=1S/C43H45ClN4O6/c1-47(43(51)40(49)34-27-38(52-2)41(54-4)39(28-34)53-3)37(26-32-10-14-35(44)15-11-32)42(50)48(29-33-8-6-5-7-9-33)36(16-12-30-18-22-45-23-19-30)17-13-31-20-24-46-25-21-31/h5-11,14-15,18-25,27-28,36-37H,12-13,16-17,26,29H2,1-4H3/t37-/m0/s1", "smiles": "COc1cc(C(=O)C(=O)N(C)[C@@H](Cc2ccc(Cl)cc2)C(=O)N(Cc2ccccc2)C(CCc2ccncc2)CCc2ccncc2)cc(OC)c1OC" }, { "compound_id": 2320552, "pref_name": "RANELIC ACID", "inchikey": "DJSXNILVACEBLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2O8S/c13-2-6-5(1-7(15)16)10(12(21)22)23-11(6)14(3-8(17)18)4-9(19)20/h1,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)", "smiles": "N#Cc1c(N(CC(=O)O)CC(=O)O)sc(C(=O)O)c1CC(=O)O" }, { "compound_id": 2319315, "pref_name": "ELEXACAFTOR", "inchikey": "MVRHVFSOIWFBTE-INIZCTEOSA-N", "inchi": "InChI=1S/C26H34F3N7O4S/c1-16-12-25(5,6)35(13-16)22-18(23(37)33-41(38,39)19-14-34(7)31-17(19)2)8-9-20(30-22)36-11-10-21(32-36)40-15-24(3,4)26(27,28)29/h8-11,14,16H,12-13,15H2,1-7H3,(H,33,37)/t16-/m0/s1", "smiles": "Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)nc1N1C[C@@H](C)CC1(C)C" }, { "compound_id": 2123711, "pref_name": "DIMETHYL FUMARATE", "inchikey": "LDCRTTXIJACKKU-ONEGZZNKSA-N", "inchi": "InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+", "smiles": "COC(=O)/C=C/C(=O)OC" }, { "compound_id": 2125105, "pref_name": "QUAZEPAM", "inchikey": "IKMPWMZBZSAONZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11ClF4N2S/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2", "smiles": "Fc1ccccc1C1=NCC(=S)N(CC(F)(F)F)c2ccc(Cl)cc21" }, { "compound_id": 2321615, "pref_name": "CM-4307", "inchikey": "MLDQJTXFUGDVEO-FIBGUPNXSA-N", "inchi": "InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)/i1D3", "smiles": "[2H]C([2H])([2H])NC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1" }, { "compound_id": 2123702, "pref_name": "DIGITOXIN", "inchikey": "WDJUZGPOPHTGOT-XUDUSOBPSA-N", "inchi": "InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1", "smiles": "C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6CC[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O" }, { "compound_id": 2124020, "pref_name": "FLUOROMETHOLONE ACETATE", "inchikey": "YRFXGQHBPBMFHW-SBTZIJSASA-N", "inchi": "InChI=1S/C24H31FO5/c1-13-10-19-17-7-9-23(14(2)26,30-15(3)27)22(17,5)12-20(29)24(19,25)21(4)8-6-16(28)11-18(13)21/h6,8,11,13,17,19-20,29H,7,9-10,12H2,1-5H3/t13-,17-,19-,20-,21-,22-,23-,24-/m0/s1", "smiles": "CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C" }, { "compound_id": 2320764, "pref_name": "METHOXYPHENAMINE HYDROCHLORIDE", "inchikey": "FGSJNNQVSUVTPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO.ClH/c1-9(12-2)8-10-6-4-5-7-11(10)13-3;/h4-7,9,12H,8H2,1-3H3;1H", "smiles": "CNC(C)Cc1ccccc1OC.Cl" }, { "compound_id": 2123832, "pref_name": "ENTACAPONE", "inchikey": "JRURYQJSLYLRLN-BJMVGYQFSA-N", "inchi": "InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+", "smiles": "CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1" }, { "compound_id": 2323826, "pref_name": "DERSIMELAGON", "inchikey": "MUNWOYRHJPWQNE-GMFUQMJFSA-N", "inchi": "InChI=1S/C36H45F4N3O5/c1-47-21-25-18-42(19-30(25)29-12-9-26(36(38,39)40)17-32(29)41-15-13-24(14-16-41)33(44)45)34(46)35(37)22-43(27-5-3-4-6-27)20-31(35)23-7-10-28(48-2)11-8-23/h7-12,17,24-25,27,30-31H,3-6,13-16,18-22H2,1-2H3,(H,44,45)/t25-,30+,31+,35+/m1/s1", "smiles": "COC[C@H]1CN(C(=O)[C@]2(F)CN(C3CCCC3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)O)CC1" }, { "compound_id": 2324344, "pref_name": "ARQ-621", "inchikey": "UPJSUQWHUVLLNW-XMMPIXPASA-N", "inchi": "InChI=1S/C28H24Cl2FN5O2/c1-2-8-24(35(16-7-15-32)27(37)21-11-6-12-22(30)25(21)31)26-33-23-17-18(29)13-14-20(23)28(38)36(26)34-19-9-4-3-5-10-19/h1,3-6,9-14,17,24,34H,7-8,15-16,32H2/t24-/m1/s1", "smiles": "C#CC[C@H](c1nc2cc(Cl)ccc2c(=O)n1Nc1ccccc1)N(CCCN)C(=O)c1cccc(Cl)c1F" }, { "compound_id": 2137652, "pref_name": "DIHYDROXYMELPHALAN", "inchikey": "WHGUXSYETMNGJA-LBPRGKRZSA-N", "inchi": "InChI=1S/C13H20N2O4/c14-12(13(18)19)9-10-1-3-11(4-2-10)15(5-7-16)6-8-17/h1-4,12,16-17H,5-9,14H2,(H,18,19)/t12-/m0/s1", "smiles": "N[C@@H](Cc1ccc(N(CCO)CCO)cc1)C(=O)O" }, { "compound_id": 2137984, "pref_name": "DOXORUBICIN AGLYCONE", "inchikey": "IBZGBXXTIGCACK-MNKSETBFSA-N", "inchi": "InChI=1S/C21H18O9/c1-30-11-4-2-3-8-14(11)20(28)16-15(17(8)25)18(26)9-5-21(29,12(24)7-22)6-10(23)13(9)19(16)27/h2-4,10,22-23,26-27,29H,5-7H2,1H3/t10?,21-/m0/s1", "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)CC3O" }, { "compound_id": 2125531, "pref_name": "TRIMEPRAZINE TARTRATE", "inchikey": "ZEEPCWVFSHMOPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2S.C4H6O6/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20;5-1(3(7)8)2(6)4(9)10/h4-11,14H,12-13H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)", "smiles": "CC(CN(C)C)CN1c2ccccc2Sc2ccccc21.O=C(O)C(O)C(O)C(=O)O" }, { "compound_id": 2124481, "pref_name": "LEVORPHANOL TARTRATE", "inchikey": "UMZNDVASJKIQCB-SODJFYQGSA-N", "inchi": "InChI=1S/C17H23NO.C4H6O6.2H2O/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17;5-1(3(7)8)2(6)4(9)10;;/h5-6,11,14,16,19H,2-4,7-10H2,1H3;1-2,5-6H,(H,7,8)(H,9,10);2*1H2/t14-,16+,17+;;;/m0.../s1", "smiles": "CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13.O.O.O=C(O)C(O)C(O)C(=O)O" }, { "compound_id": 2127186, "pref_name": "LEVOCABASTINE", "inchikey": "ZCGOMHNNNFPNMX-KYTRFIICSA-N", "inchi": "InChI=1S/C26H29FN2O2/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20/h2-10,19,23H,11-17H2,1H3,(H,30,31)/t19-,23-,25-,26-/m1/s1", "smiles": "C[C@@H]1CN([C@H]2CC[C@](C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)O)c1ccccc1" }, { "compound_id": 2321273, "pref_name": "TRANSTORINE", "inchikey": "HCZHHEIFKROPDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)", "smiles": "O=C(O)c1cc(=O)c2ccccc2[nH]1" }, { "compound_id": 2123088, "pref_name": "ATENOLOL", "inchikey": "METKIMKYRPQLGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)", "smiles": "CC(C)NCC(O)COc1ccc(CC(N)=O)cc1" }, { "compound_id": 2127752, "pref_name": "PERINDOPRIL ARGININE", "inchikey": "RYCSJJXKEWBUTI-YDYAIEMNSA-N", "inchi": "InChI=1S/C19H32N2O5.C6H14N4O2/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;7-4(5(11)12)2-1-3-10-6(8)9/h12-16,20H,4-11H2,1-3H3,(H,23,24);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t12-,13-,14-,15-,16-;4-/m00/s1", "smiles": "CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC.N=C(N)NCCC[C@H](N)C(=O)O" }, { "compound_id": 2321805, "pref_name": "AZD-4547", "inchikey": "VRQMAABPASPXMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H33N5O3/c1-17-15-31(16-18(2)27-17)22-9-6-20(7-10-22)26(32)28-25-13-21(29-30-25)8-5-19-11-23(33-3)14-24(12-19)34-4/h6-7,9-14,17-18,27H,5,8,15-16H2,1-4H3,(H2,28,29,30,32)", "smiles": "COc1cc(CCc2cc(NC(=O)c3ccc(N4CC(C)NC(C)C4)cc3)n[nH]2)cc(OC)c1" }, { "compound_id": 2319966, "pref_name": "ODELEPRAN", "inchikey": "QWNDOCKIKKQJNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24FN3O3/c21-17-11-15(12-23-8-5-14-6-9-26-10-7-14)1-3-18(17)27-19-4-2-16(13-24-19)20(22)25/h1-4,11,13-14,23H,5-10,12H2,(H2,22,25)", "smiles": "NC(=O)c1ccc(Oc2ccc(CNCCC3CCOCC3)cc2F)nc1" }, { "compound_id": 2321154, "pref_name": "TMC-649128", "inchikey": "XJBILYMRFVHPJB-XJQUKVTJSA-N", "inchi": "InChI=1S/C18H26N6O6/c1-9(2)15(25)28-8-18(22-23-20)13(29-16(26)10(3)4)11(5)14(30-18)24-7-6-12(19)21-17(24)27/h6-7,9-11,13-14H,8H2,1-5H3,(H2,19,21,27)/t11-,13-,14+,18+/m0/s1", "smiles": "CC(C)C(=O)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@@H](C)[C@@H]1OC(=O)C(C)C" }, { "compound_id": 2133501, "pref_name": "MONTELUKAST", "inchikey": "UCHDWCPVSPXUMX-TZIWLTJVSA-N", "inchi": "InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1", "smiles": "CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1" }, { "compound_id": 2320450, "pref_name": "ZOTIRACICLIB", "inchikey": "VXBAJLGYBMTJCY-NSCUHMNNSA-N", "inchi": "InChI=1S/C23H24N4O/c1-27-13-3-2-4-14-28-21-10-6-8-19(16-21)22-11-12-24-23(26-22)25-20-9-5-7-18(15-20)17-27/h2-3,5-12,15-16H,4,13-14,17H2,1H3,(H,24,25,26)/b3-2+", "smiles": "CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1" }, { "compound_id": 2318898, "pref_name": "SAR-407899", "inchikey": "KMNVOGVCCZNVNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O2.ClH/c17-14-13-2-1-12(9-10(13)3-8-16-14)18-11-4-6-15-7-5-11;/h1-3,8-9,11,15H,4-7H2,(H,16,17);1H", "smiles": "Cl.O=c1[nH]ccc2cc(OC3CCNCC3)ccc12" }, { "compound_id": 2123458, "pref_name": "CICLOPIROX", "inchikey": "SCKYRAXSEDYPSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3", "smiles": "Cc1cc(C2CCCCC2)n(O)c(=O)c1" }, { "compound_id": 2124622, "pref_name": "METHICILLIN SODIUM", "inchikey": "NRZPASQBOYNGHR-HWROMZCQSA-M", "inchi": "InChI=1S/C17H20N2O6S.Na.H2O/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4;;/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23);;1H2/q;+1;/p-1/t11-,12+,15-;;/m1../s1", "smiles": "COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12.O.[Na+]" }, { "compound_id": 2123182, "pref_name": "BETAMETHASONE BENZOATE", "inchikey": "SOQJPQZCPBDOMF-YCUXZELOSA-N", "inchi": "InChI=1S/C29H33FO6/c1-17-13-22-21-10-9-19-14-20(32)11-12-26(19,2)28(21,30)23(33)15-27(22,3)29(17,24(34)16-31)36-25(35)18-7-5-4-6-8-18/h4-8,11-12,14,17,21-23,31,33H,9-10,13,15-16H2,1-3H3/t17-,21-,22-,23-,26-,27-,28-,29-/m0/s1", "smiles": "C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccccc1)C(=O)CO" }, { "compound_id": 2127021, "pref_name": "INGAVIRIN", "inchikey": "KZIMLUFVKJLCCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N3O3/c14-9(2-1-3-10(15)16)12-5-4-8-6-11-7-13-8/h6-7H,1-5H2,(H,11,13)(H,12,14)(H,15,16)", "smiles": "O=C(O)CCCC(=O)NCCc1c[nH]cn1" }, { "compound_id": 2324227, "pref_name": "DIANHYDROGALACTITOL", "inchikey": "AAFJXZWCNVJTMK-GUCUJZIJSA-N", "inchi": "InChI=1S/C6H10O4/c7-5(3-1-9-3)6(8)4-2-10-4/h3-8H,1-2H2/t3-,4+,5+,6-", "smiles": "O[C@H]([C@@H]1CO1)[C@@H](O)[C@H]1CO1" }, { "compound_id": 2126066, "pref_name": "BRADYKININ", "inchikey": "QXZGBUJJYSLZLT-FDISYFBBSA-N", "inchi": "InChI=1S/C50H73N15O11/c51-32(16-7-21-56-49(52)53)45(72)65-25-11-20-39(65)47(74)64-24-9-18-37(64)43(70)58-28-40(67)59-34(26-30-12-3-1-4-13-30)41(68)62-36(29-66)46(73)63-23-10-19-38(63)44(71)61-35(27-31-14-5-2-6-15-31)42(69)60-33(48(75)76)17-8-22-57-50(54)55/h1-6,12-15,32-39,66H,7-11,16-29,51H2,(H,58,70)(H,59,67)(H,60,69)(H,61,71)(H,62,68)(H,75,76)(H4,52,53,56)(H4,54,55,57)/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1", "smiles": "N=C(N)NCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O" }, { "compound_id": 2126564, "pref_name": "ELSAMITRUCIN", "inchikey": "MGQRRMONVLMKJL-KWJIQSIXSA-N", "inchi": "InChI=1S/C33H35NO13/c1-11-9-10-16-19-17(11)29(38)46-25-18-14(24(36)21(20(19)25)30(39)44-16)7-6-8-15(18)45-32-28(33(4,40)27(37)13(3)43-32)47-31-22(34)26(41-5)23(35)12(2)42-31/h6-10,12-13,22-23,26-28,31-32,35-37,40H,34H2,1-5H3/t12-,13-,22-,23+,26-,27+,28+,31-,32+,33+/m1/s1", "smiles": "CO[C@H]1[C@@H](O)[C@@H](C)O[C@H](O[C@H]2[C@H](Oc3cccc4c(O)c5c(=O)oc6ccc(C)c7c(=O)oc(c34)c5c67)O[C@H](C)[C@H](O)[C@]2(C)O)[C@@H]1N" }, { "compound_id": 2123696, "pref_name": "DIETHYLPROPION HYDROCHLORIDE", "inchikey": "ICFXZZFWRWNZMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO.ClH/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12;/h6-11H,4-5H2,1-3H3;1H", "smiles": "CCN(CC)C(C)C(=O)c1ccccc1.Cl" }, { "compound_id": 2128717, "pref_name": "YOHIMBINE HYDROCHLORIDE", "inchikey": "PIPZGJSEDRMUAW-VJDCAHTMSA-N", "inchi": "InChI=1S/C21H26N2O3.ClH/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24;/h2-5,12,15,17-19,22,24H,6-11H2,1H3;1H/t12-,15-,17-,18-,19+;/m0./s1", "smiles": "COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21.Cl" }, { "compound_id": 2125994, "pref_name": "BIOTIN", "inchikey": "YBJHBAHKTGYVGT-ZKWXMUAHSA-N", "inchi": "InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1", "smiles": "O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12" }, { "compound_id": 2322160, "pref_name": "AFN-1252", "inchikey": "QXTWSUQCXCWEHF-JXMROGBWSA-N", "inchi": "InChI=1S/C22H21N3O3/c1-14-17-5-3-4-6-18(17)28-19(14)13-25(2)21(27)10-7-15-11-16-8-9-20(26)24-22(16)23-12-15/h3-7,10-12H,8-9,13H2,1-2H3,(H,23,24,26)/b10-7+", "smiles": "Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)oc2ccccc12" }, { "compound_id": 2124883, "pref_name": "PALONOSETRON HYDROCHLORIDE", "inchikey": "OLDRWYVIKMSFFB-SSPJITILSA-N", "inchi": "InChI=1S/C19H24N2O.ClH/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20;/h2,4,6,13,15,17H,1,3,5,7-12H2;1H/t15-,17-;/m1./s1", "smiles": "Cl.O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2" }, { "compound_id": 2123701, "pref_name": "DIFLUPREDNATE", "inchikey": "WYQPLTPSGFELIB-JTQPXKBDSA-N", "inchi": "InChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3/t17-,18-,20-,21-,24-,25-,26-,27-/m0/s1", "smiles": "CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C" }, { "compound_id": 2127954, "pref_name": "PYRANTEL PAMOATE", "inchikey": "AQXXZDYPVDOQEE-MXDQRGINSA-N", "inchi": "InChI=1S/C23H16O6.C11H14N2S/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2,4-6,9H,3,7-8H2,1H3/b;6-5+", "smiles": "CN1CCCN=C1/C=C/c1cccs1.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O" }, { "compound_id": 2127577, "pref_name": "OBATOCLAX MESYLATE", "inchikey": "ZFKXDVMHNXPEIY-PEZBNFGJSA-N", "inchi": "InChI=1S/C20H19N3O.CH4O3S/c1-12-8-13(2)21-16(12)10-19-20(24-3)11-18(23-19)17-9-14-6-4-5-7-15(14)22-17;1-5(2,3)4/h4-11,21-22H,1-3H3;1H3,(H,2,3,4)/b19-10-;", "smiles": "COC1=CC(c2cc3ccccc3[nH]2)=N/C1=C\\c1[nH]c(C)cc1C.CS(=O)(=O)O" }, { "compound_id": 2123745, "pref_name": "DORAVIRINE", "inchikey": "ZIAOVIPSKUPPQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11ClF3N5O3/c1-25-13(23-24-16(25)28)8-26-3-2-12(17(19,20)21)14(15(26)27)29-11-5-9(7-22)4-10(18)6-11/h2-6H,8H2,1H3,(H,24,28)", "smiles": "Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O" }, { "compound_id": 2137624, "pref_name": "(2S,3S,4S,5R,6R)-6-((1-CARBOXY-2-(4-((6-HYDROXY-1-METHYL-1H-BENZO[D]IMIDAZOL-2-YL)METHOXY)PHENYL)ETHYLTHIO)CARBONYLAMINO)-3,4,5-TRIHYDROXYTETRAHYDRO-2H-PYRAN-2-CARBOXYLIC ACID", "inchikey": "UGKRAHNGTWJBTF-BXLZEGBGSA-N", "inchi": "InChI=1S/C25H27N3O11S/c1-28-15-9-12(29)4-7-14(15)26-17(28)10-38-13-5-2-11(3-6-13)8-16(23(33)34)40-25(37)27-22-20(32)18(30)19(31)21(39-22)24(35)36/h2-7,9,16,18-22,29-32H,8,10H2,1H3,(H,27,37)(H,33,34)(H,35,36)/t16?,18-,19-,20+,21-,22+/m0/s1", "smiles": "Cn1c(COc2ccc(CC(SC(=O)N[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(=O)O)cc2)nc2ccc(O)cc21" }, { "compound_id": 2322210, "pref_name": "TRIPELENNAMINE", "inchikey": "UFLGIAIHIAPJJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3", "smiles": "CN(C)CCN(Cc1ccccc1)c1ccccn1" }, { "compound_id": 2125574, "pref_name": "VALPROATE SODIUM", "inchikey": "AEQFSUDEHCCHBT-UHFFFAOYSA-M", "inchi": "InChI=1S/C8H16O2.Na/c1-3-5-7(6-4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);/q;+1/p-1", "smiles": "CCCC(CCC)C(=O)[O-].[Na+]" }, { "compound_id": 2126589, "pref_name": "ENECADIN", "inchikey": "SZSHJTJCJOWMHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28FN3O/c1-17-23-20(18-8-10-19(22)11-9-18)16-21(24-17)26-15-7-3-6-14-25-12-4-2-5-13-25/h8-11,16H,2-7,12-15H2,1H3", "smiles": "Cc1nc(OCCCCCN2CCCCC2)cc(-c2ccc(F)cc2)n1" }, { "compound_id": 2126964, "pref_name": "ICOSABUTATE", "inchikey": "VOGXDRFFBBLZBT-AAQCHOMXSA-N", "inchi": "InChI=1S/C24H38O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-23(4-2)24(25)26/h5-6,8-9,11-12,14-15,17-18,23H,3-4,7,10,13,16,19-22H2,1-2H3,(H,25,26)/b6-5-,9-8-,12-11-,15-14-,18-17-", "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCOC(CC)C(=O)O" }, { "compound_id": 2318622, "pref_name": "1-(3,4-DICHLOROPHENYL)-6-(METHOXYMETHYL)-3-AZABICYCLO[4.1.0]HEPTANE (ENANTIOMERIC MIX)", "inchikey": "ICXJGCSEMJXNQF-ZIAGYGMSSA-N", "inchi": "InChI=1S/C14H17Cl2NO/c1-18-9-13-7-14(13,4-5-17-8-13)10-2-3-11(15)12(16)6-10/h2-3,6,17H,4-5,7-9H2,1H3/t13-,14-/m1/s1", "smiles": "COC[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2" }, { "compound_id": 2128362, "pref_name": "TARANABANT", "inchikey": "QLYKJCMUNUWAGO-GAJHUEQPSA-N", "inchi": "InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m0/s1", "smiles": "C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1" }, { "compound_id": 2125998, "pref_name": "BISACODYL", "inchikey": "KHOITXIGCFIULA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3", "smiles": "CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1" }, { "compound_id": 2324355, "pref_name": "REMIFENTANIL HYDROCHLORIDE", "inchikey": "WFBMIPUMYUHANP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28N2O5.ClH/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2;/h5-9H,4,10-15H2,1-3H3;1H", "smiles": "CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1.Cl" }, { "compound_id": 2323983, "pref_name": "MURAMYL DIPEPTIDE", "inchikey": "BSOQXXWZTUDTEL-QAQREVAFSA-N", "inchi": "InChI=1S/C19H32N4O11/c1-7(17(30)23-10(16(20)29)4-5-12(26)27)21-18(31)8(2)33-15-13(22-9(3)25)19(32)34-11(6-24)14(15)28/h7-8,10-11,13-15,19,24,28,32H,4-6H2,1-3H3,(H2,20,29)(H,21,31)(H,22,25)(H,23,30)(H,26,27)/t7-,8+,10+,11+,13+,14+,15+,19?/m0/s1", "smiles": "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(N)=O" }, { "compound_id": 2128734, "pref_name": "ZOLIFLODACIN", "inchikey": "ZSWMIFNWDQEXDT-ZESJGQACSA-N", "inchi": "InChI=1S/C22H22FN5O7/c1-8-7-33-21(32)28(8)17-12-4-11-5-22(18(29)24-20(31)25-19(22)30)16-10(3)34-9(2)6-27(16)14(11)13(23)15(12)35-26-17/h4,8-10,16H,5-7H2,1-3H3,(H2,24,25,29,30,31)/t8-,9+,10-,16+/m0/s1", "smiles": "C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C(=O)OC[C@@H]5C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12" }, { "compound_id": 2127858, "pref_name": "PIXANTRONE", "inchikey": "PEZPMAYDXJQYRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N5O2/c18-4-7-21-12-1-2-13(22-8-5-19)15-14(12)16(23)10-3-6-20-9-11(10)17(15)24/h1-3,6,9,21-22H,4-5,7-8,18-19H2", "smiles": "NCCNc1ccc(NCCN)c2c1C(=O)c1ccncc1C2=O" }, { "compound_id": 2125247, "pref_name": "SITAGLIPTIN PHOSPHATE", "inchikey": "GQPYTJVDPQTBQC-KLQYNRQASA-N", "inchi": "InChI=1S/C16H15F6N5O.H3O4P.H2O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22;1-5(2,3)4;/h4,6,9H,1-3,5,7,23H2;(H3,1,2,3,4);1H2/t9-;;/m1../s1", "smiles": "N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.O.O=P(O)(O)O" }, { "compound_id": 2124485, "pref_name": "LIDOCAINE HYDROCHLORIDE", "inchikey": "IYBQHJMYDGVZRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22N2O.ClH/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4;/h7-9H,5-6,10H2,1-4H3,(H,15,17);1H", "smiles": "CCN(CC)CC(=O)Nc1c(C)cccc1C.Cl" }, { "compound_id": 2125477, "pref_name": "TOBRAMYCIN SULFATE", "inchikey": "ZEUUPKVZFKBXPW-TWDWGCDDSA-N", "inchi": "InChI=1S/C18H37N5O9.H2O4S/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18;1-5(2,3)4/h5-18,24-28H,1-4,19-23H2;(H2,1,2,3,4)/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+;/m0./s1", "smiles": "NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O.O=S(=O)(O)O" }, { "compound_id": 2324176, "pref_name": "LINIFANIB", "inchikey": "MPVGZUGXCQEXTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18FN5O/c1-12-5-10-16(22)18(11-12)25-21(28)24-14-8-6-13(7-9-14)15-3-2-4-17-19(15)20(23)27-26-17/h2-11H,1H3,(H3,23,26,27)(H2,24,25,28)", "smiles": "Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1" }, { "compound_id": 2324859, "pref_name": "LUFOTRELVIR", "inchikey": "FQKALOFOWPDTED-WBAXXEDZSA-N", "inchi": "InChI=1S/C24H33N4O9P/c1-13(2)9-18(28-24(32)19-11-15-16(26-19)5-4-6-21(15)36-3)23(31)27-17(10-14-7-8-25-22(14)30)20(29)12-37-38(33,34)35/h4-6,11,13-14,17-18,26H,7-10,12H2,1-3H3,(H,25,30)(H,27,31)(H,28,32)(H2,33,34,35)/t14-,17-,18-/m0/s1", "smiles": "COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COP(=O)(O)O)cc12" }, { "compound_id": 2125673, "pref_name": "ABX-1431", "inchikey": "SQZJGTOZFRNWCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22F9N3O2/c21-18(22,23)14-4-3-13(15(11-14)31-5-1-2-6-31)12-30-7-9-32(10-8-30)17(33)34-16(19(24,25)26)20(27,28)29/h3-4,11,16H,1-2,5-10,12H2", "smiles": "O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CC1" }, { "compound_id": 2321674, "pref_name": "BUDIODARONE", "inchikey": "ZXOSVKYCXLTVGS-KRWDZBQOSA-N", "inchi": "InChI=1S/C27H31I2NO5/c1-5-17(4)34-24(31)16-23-25(19-10-8-9-11-22(19)35-23)26(32)18-14-20(28)27(21(29)15-18)33-13-12-30(6-2)7-3/h8-11,14-15,17H,5-7,12-13,16H2,1-4H3/t17-/m0/s1", "smiles": "CC[C@H](C)OC(=O)Cc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1" }, { "compound_id": 2127778, "pref_name": "PF-04691502", "inchikey": "XDLYKKIQACFMJG-WKILWMFISA-N", "inchi": "InChI=1S/C22H27N5O4/c1-13-17-11-18(14-3-8-19(30-2)24-12-14)21(29)27(20(17)26-22(23)25-13)15-4-6-16(7-5-15)31-10-9-28/h3,8,11-12,15-16,28H,4-7,9-10H2,1-2H3,(H2,23,25,26)/t15-,16-", "smiles": "COc1ccc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@H](OCCO)CC3)c2=O)cn1" }, { "compound_id": 2138247, "pref_name": "N-DESCHLOROBENZOYL INDOMETHACIN", "inchikey": "TXWGINUZLBAKDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO3/c1-7-9(6-12(14)15)10-5-8(16-2)3-4-11(10)13-7/h3-5,13H,6H2,1-2H3,(H,14,15)", "smiles": "COc1ccc2[nH]c(C)c(CC(=O)O)c2c1" }, { "compound_id": 2124617, "pref_name": "METHARBITAL", "inchikey": "FWJKNZONDWOGMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2O3/c1-4-9(5-2)6(12)10-8(14)11(3)7(9)13/h4-5H2,1-3H3,(H,10,12,14)", "smiles": "CCC1(CC)C(=O)NC(=O)N(C)C1=O" }, { "compound_id": 2125447, "pref_name": "THIETHYLPERAZINE MALEATE", "inchikey": "FBZFLZSBKWFFRD-BTJKTKAUSA-N", "inchi": "InChI=1S/C22H29N3S2.C4H4O4/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24;5-3(6)1-2-4(7)8/h4-5,7-10,17H,3,6,11-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-", "smiles": "CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2.O=C(O)/C=C\\C(=O)O" }, { "compound_id": 2127356, "pref_name": "MIANSERIN", "inchikey": "UEQUQVLFIPOEMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3", "smiles": "CN1CCN2c3ccccc3Cc3ccccc3C2C1" }, { "compound_id": 2126616, "pref_name": "EPLIVANSERIN", "inchikey": "VAIOZOCLKVMIMN-PRJWTAEASA-N", "inchi": "InChI=1S/C19H21FN2O2/c1-22(2)13-14-24-21-19(17-5-3-4-6-18(17)20)12-9-15-7-10-16(23)11-8-15/h3-12,23H,13-14H2,1-2H3/b12-9+,21-19-", "smiles": "CN(C)CCO/N=C(/C=C/c1ccc(O)cc1)c1ccccc1F" }, { "compound_id": 2137759, "pref_name": "10-HYDROXYAMITRIPTYLINE", "inchikey": "GHWBJXOKAFHZAI-SFQUDFHCSA-N", "inchi": "InChI=1S/C20H23NO/c1-21(2)13-7-12-17-16-9-4-3-8-15(16)14-20(22)19-11-6-5-10-18(17)19/h3-6,8-12,20,22H,7,13-14H2,1-2H3/b17-12+", "smiles": "CN(C)CC/C=C1\\c2ccccc2CC(O)c2ccccc21" }, { "compound_id": 2324562, "pref_name": "ISUZINAXIB", "inchikey": "LQKQLKMTJOMCMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N3O/c1-2-8-14-16(13-9-4-3-5-10-13)19-20(17(14)21)15-11-6-7-12-18-15/h3-7,9-12,21H,2,8H2,1H3", "smiles": "CCCc1c(-c2ccccc2)nn(-c2ccccn2)c1O" }, { "compound_id": 2128168, "pref_name": "SEMAGACESTAT", "inchikey": "PKXWXXPNHIWQHW-RCBQFDQVSA-N", "inchi": "InChI=1S/C19H27N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,15-16,23H,9-10H2,1-4H3,(H,20,25)(H,21,24)/t12-,15-,16-/m0/s1", "smiles": "CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21" }, { "compound_id": 2318697, "pref_name": "ABC-294640", "inchikey": "CAOTVXGYTWCKQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25ClN2O/c24-20-3-1-19(2-4-20)22-10-17-9-18(11-22)13-23(12-17,15-22)21(27)26-14-16-5-7-25-8-6-16/h1-8,17-18H,9-15H2,(H,26,27)", "smiles": "O=C(NCc1ccncc1)C12CC3CC(C1)CC(c1ccc(Cl)cc1)(C3)C2" }, { "compound_id": 2124813, "pref_name": "OCTREOTIDE ACETATE", "inchikey": "XQEJFZYLWPSJOV-XJQYZYIXSA-N", "inchi": "InChI=1S/C49H66N10O10S2.C2H4O2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41;1-2(3)4/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64);1H3,(H,3,4)/t28-,29-,34-,36+,37+,38-,39-,40+,41+,42+;/m1./s1", "smiles": "CC(=O)O.C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O" }, { "compound_id": 2138256, "pref_name": "RO 48-3656", "inchikey": "IGVCMKIDNIJWLV-NSHDSACASA-N", "inchi": "InChI=1S/C18H24N4O6/c1-11(18(26)22-8-6-14(7-9-22)28-10-15(23)24)20-17(25)13-4-2-12(3-5-13)16(19)21-27/h2-5,11,14,27H,6-10H2,1H3,(H2,19,21)(H,20,25)(H,23,24)/t11-/m0/s1", "smiles": "C[C@H](NC(=O)c1ccc(C(=N)NO)cc1)C(=O)N1CCC(OCC(=O)O)CC1" }, { "compound_id": 2319969, "pref_name": "TALAMPICILLIN HYDROCHLORIDE", "inchikey": "PAZSYTCTHYSIAO-WVFSJLEKSA-N", "inchi": "InChI=1S/C24H23N3O6S.ClH/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12;/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28);1H/t15-,16-,17+,20-,23?;/m1./s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OC1OC(=O)c2ccccc21.Cl" }, { "compound_id": 2324324, "pref_name": "PANCREATIC POLYPEPTIDE", "inchikey": "HFDKKNHCYWNNNQ-YOGANYHLSA-N", "inchi": "InChI=1S/C185H287N53O54S2/c1-20-92(10)144(175(286)228-125(84-137(190)248)164(275)215-115(64-75-294-19)159(270)222-121(78-90(6)7)167(278)232-145(98(16)239)176(287)219-116(33-24-68-203-185(198)199)178(289)236-71-27-36-131(236)170(281)216-110(32-23-67-202-184(196)197)154(265)220-118(147(191)258)79-100-39-47-104(241)48-40-100)231-168(279)123(81-102-43-51-106(243)52-44-102)225-155(266)109(31-22-66-201-183(194)195)211-153(264)108(30-21-65-200-182(192)193)212-162(273)119(76-88(2)3)223-166(277)127(86-142(256)257)221-150(261)95(13)205-148(259)94(12)207-160(271)122(80-101-41-49-105(242)50-42-101)224-158(269)111(55-59-134(187)245)210-149(260)96(14)206-152(263)114(63-74-293-18)214-156(267)112(56-60-135(188)246)213-157(268)113(57-61-139(250)251)217-171(282)132-37-29-73-238(132)181(292)146(99(17)240)233-151(262)97(15)208-161(272)124(83-136(189)247)226-165(276)126(85-141(254)255)209-138(249)87-204-169(280)129-34-25-70-235(129)180(291)128(82-103-45-53-107(244)54-46-103)229-174(285)143(91(8)9)230-173(284)133-38-28-72-237(133)179(290)117(58-62-140(252)253)218-163(274)120(77-89(4)5)227-172(283)130-35-26-69-234(130)177(288)93(11)186/h39-54,88-99,108-133,143-146,239-244H,20-38,55-87,186H2,1-19H3,(H2,187,245)(H2,188,246)(H2,189,247)(H2,190,248)(H2,191,258)(H,204,280)(H,205,259)(H,206,263)(H,207,271)(H,208,272)(H,209,249)(H,210,260)(H,211,264)(H,212,273)(H,213,268)(H,214,267)(H,215,275)(H,216,281)(H,217,282)(H,218,274)(H,219,287)(H,220,265)(H,221,261)(H,222,270)(H,223,277)(H,224,269)(H,225,266)(H,226,276)(H,227,283)(H,228,286)(H,229,285)(H,230,284)(H,231,279)(H,232,278)(H,233,262)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H4,192,193,200)(H4,194,195,201)(H4,196,197,202)(H4,198,199,203)/t92-,93-,94-,95-,96-,97-,98+,99+,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,143-,144-,145-,146-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O" }, { "compound_id": 2323720, "pref_name": "ROFLUMILAST", "inchikey": "MNDBXUUTURYVHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24)", "smiles": "O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1" }, { "compound_id": 2138327, "pref_name": "RITONAVIR_M3", "inchikey": "VRECTSFAJINQSP-QJANCWQKSA-N", "inchi": "InChI=1S/C36H46N6O6S2/c1-23(2)32(41-35(45)42(47)19-28-21-49-34(39-28)24(3)4)33(44)38-27(15-25-11-7-5-8-12-25)17-31(43)30(16-26-13-9-6-10-14-26)40-36(46)48-20-29-18-37-22-50-29/h5-14,18,21-24,27,30-32,43,47H,15-17,19-20H2,1-4H3,(H,38,44)(H,40,46)(H,41,45)/t27-,30-,31-,32-/m0/s1", "smiles": "CC(C)c1nc(CN(O)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1" }, { "compound_id": 2321486, "pref_name": "CP-866087", "inchikey": "ZBVPUFSKFGYNLC-FIDNPTQWSA-N", "inchi": "InChI=1S/C24H30N2O3S/c1-3-24(19-9-6-10-20(11-19)25-30(2,28)29)21-14-26(15-22(21)24)16-23(27)12-17-7-4-5-8-18(17)13-23/h4-11,21-22,25,27H,3,12-16H2,1-2H3/t21-,22+,24+", "smiles": "CC[C@@]1(c2cccc(NS(C)(=O)=O)c2)[C@H]2CN(CC3(O)Cc4ccccc4C3)C[C@H]21" }, { "compound_id": 2126466, "pref_name": "DIENOGEST", "inchikey": "AZFLJNIPTRTECV-FUMNGEBKSA-N", "inchi": "InChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-10H2,1H3/t17-,18+,19+,20-/m1/s1", "smiles": "C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC#N" }, { "compound_id": 2138081, "pref_name": "12-HYDROXYTACROLIMUS M-IV", "inchikey": "ODUXJSOTFOZOFQ-YAZZLADYSA-N", "inchi": "InChI=1S/C44H69NO13/c1-10-13-30-19-24(2)18-25(3)20-36(55-8)37(49)40(56-9)39-28(6)41(50)44(53,58-39)43(52)45-17-12-11-14-31(45)42(51)57-38(27(5)33(47)23-34(30)48)26(4)21-29-15-16-32(46)35(22-29)54-7/h10,19,21,25,27-33,35-40,46-47,49,53H,1,11-18,20,22-23H2,2-9H3/b24-19+,26-21+/t25-,27+,28?,29-,30+,31-,32+,33-,35+,36-,37-,38+,39?,40+,44?/m0/s1", "smiles": "C=CC[C@@H]1/C=C(\\C)C[C@H](C)C[C@H](OC)[C@H](O)[C@@H](OC)C2OC(O)(C(=O)C2C)C(=O)N2CCCC[C@H]2C(=O)O[C@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)C2)[C@H](C)[C@@H](O)CC1=O" }, { "compound_id": 2124228, "pref_name": "HYDROXYSTILBAMIDINE ISETHIONATE", "inchikey": "HPLUMRXCPMTSQW-DYVSEJHDSA-N", "inchi": "InChI=1S/C16H16N4O.C2H6O4S/c17-15(18)12-5-2-10(3-6-12)1-4-11-7-8-13(16(19)20)9-14(11)21;3-1-2-7(4,5)6/h1-9,21H,(H3,17,18)(H3,19,20);3H,1-2H2,(H,4,5,6)/b4-1+;", "smiles": "N=C(N)c1ccc(/C=C/c2ccc(C(=N)N)cc2O)cc1.O=S(=O)(O)CCO" }, { "compound_id": 2128876, "pref_name": "MENTHOL", "inchikey": "NOOLISFMXDJSKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3", "smiles": "CC1CCC(C(C)C)C(O)C1" }, { "compound_id": 2126883, "pref_name": "GRAZOPREVIR", "inchikey": "RXSARIJMSJWJLZ-CIAYNJNFSA-N", "inchi": "InChI=1S/C38H50N6O9S.H2O/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27;/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47);1H2/t21-,22-,24-,29+,30-,31-,38-;/m1./s1", "smiles": "C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1.O" }, { "compound_id": 2124925, "pref_name": "PENICILLIN G BENZATHINE", "inchikey": "WIDKTXGNSOORHA-CJHXQPGBSA-N", "inchi": "InChI=1S/2C16H18N2O4S.C16H20N2.4H2O/c2*1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16;;;;/h2*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,17-18H,11-14H2;4*1H2/t2*11-,12+,14-;;;;;/m11...../s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.O.O.O.O.c1ccc(CNCCNCc2ccccc2)cc1" }, { "compound_id": 2320902, "pref_name": "OLODANRIGAN", "inchikey": "GHBCIXGRCZIPNQ-MHZLTWQESA-N", "inchi": "InChI=1S/C32H29NO5/c1-37-28-18-17-25-20-33(31(34)29(23-13-7-3-8-14-23)24-15-9-4-10-16-24)27(32(35)36)19-26(25)30(28)38-21-22-11-5-2-6-12-22/h2-18,27,29H,19-21H2,1H3,(H,35,36)/t27-/m0/s1", "smiles": "COc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2" }, { "compound_id": 2138344, "pref_name": "5-GS-3-ENE VPA-COA", "inchikey": "XIQVDFABTSAUBC-SJUGOULYSA-N", "inchi": "InChI=1S/C39H63N10O23P3S2/c1-4-6-21(7-5-13-76-17-23(34(56)44-15-27(52)53)48-26(51)9-8-22(40)37(58)59)38(60)77-14-12-42-25(50)10-11-43-35(57)31(55)39(2,3)18-69-75(66,67)72-74(64,65)68-16-24-30(71-73(61,62)63)29(54)36(70-24)49-20-47-28-32(41)45-19-46-33(28)49/h5,7,19-24,29-31,36,54-55H,4,6,8-18,40H2,1-3H3,(H,42,50)(H,43,57)(H,44,56)(H,48,51)(H,52,53)(H,58,59)(H,64,65)(H,66,67)(H2,41,45,46)(H2,61,62,63)/b7-5+/t21?,22-,23-,24+,29+,30+,31-,36+/m0/s1", "smiles": "CCCC(/C=C/CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O" }, { "compound_id": 2320133, "pref_name": "DILMAPIMOD", "inchikey": "ORVNHOYNEHYKJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19F3N4O3/c1-12-9-13(24)5-6-15(12)20-16-7-8-19(33)30(21-17(25)3-2-4-18(21)26)22(16)29-23(28-20)27-14(10-31)11-32/h2-9,14,31-32H,10-11H2,1H3,(H,27,28,29)", "smiles": "Cc1cc(F)ccc1-c1nc(NC(CO)CO)nc2c1ccc(=O)n2-c1c(F)cccc1F" }, { "compound_id": 2126003, "pref_name": "BISOPROLOL", "inchikey": "VHYCDWMUTMEGQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3", "smiles": "CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1" }, { "compound_id": 2126172, "pref_name": "CE-224535", "inchikey": "FUCKCIVGBCBZNP-MRXNPFEDSA-N", "inchi": "InChI=1S/C22H29ClN4O6/c1-33-13-16(28)12-26-19(29)11-25-27(21(26)31)15-6-7-18(23)17(10-15)20(30)24-14-22(32)8-4-2-3-5-9-22/h6-7,10-11,16,28,32H,2-5,8-9,12-14H2,1H3,(H,24,30)/t16-/m1/s1", "smiles": "COC[C@H](O)Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O" }, { "compound_id": 2319377, "pref_name": "ISOMETHEPTENE MUCATE", "inchikey": "WSXKZIDINJKWPM-IBGZLQDMSA-N", "inchi": "InChI=1S/2C9H19N.C6H10O8/c2*1-8(2)6-5-7-9(3)10-4;7-1(3(9)5(11)12)2(8)4(10)6(13)14/h2*6,9-10H,5,7H2,1-4H3;1-4,7-10H,(H,11,12)(H,13,14)/t;;1-,2+,3+,4-", "smiles": "CNC(C)CCC=C(C)C.CNC(C)CCC=C(C)C.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O" }, { "compound_id": 2320414, "pref_name": "BUFEXAMAC", "inchikey": "MXJWRABVEGLYDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14)", "smiles": "CCCCOc1ccc(CC(=O)NO)cc1" }, { "compound_id": 2128051, "pref_name": "RIFALAZIL", "inchikey": "UEFHFKKWYKVLDC-HTQYORAHSA-N", "inchi": "InChI=1S/C51H64N4O13/c1-24(2)23-54-16-18-55(19-17-54)32-21-33(57)39-35(22-32)67-48-40(52-39)36-37-44(60)30(8)47-38(36)49(62)51(10,68-47)65-20-15-34(64-11)27(5)46(66-31(9)56)29(7)43(59)28(6)42(58)25(3)13-12-14-26(4)50(63)53-41(48)45(37)61/h12-15,20-22,24-25,27-29,34,42-43,46,57-60H,16-19,23H2,1-11H3,(H,53,63)/b13-12+,20-15+,26-14-/t25-,27+,28+,29+,34-,42-,43+,46+,51-/m0/s1", "smiles": "CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CC(C)C)CC7)cc(O)c6nc-5c4c3C2=O)NC(=O)/C(C)=C\\C=C\\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C" }, { "compound_id": 2123790, "pref_name": "EDROPHONIUM CHLORIDE", "inchikey": "BXKDSDJJOVIHMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO.ClH/c1-4-11(2,3)9-6-5-7-10(12)8-9;/h5-8H,4H2,1-3H3;1H", "smiles": "CC[N+](C)(C)c1cccc(O)c1.[Cl-]" }, { "compound_id": 2126227, "pref_name": "CHLORHEXIDINE", "inchikey": "GHXZTYHSJHQHIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)", "smiles": "N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1" }, { "compound_id": 2319543, "pref_name": "PICOTAMIDE", "inchikey": "KYWCWBXGRWWINE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N4O3/c1-28-19-7-6-17(20(26)24-13-15-4-2-8-22-11-15)10-18(19)21(27)25-14-16-5-3-9-23-12-16/h2-12H,13-14H2,1H3,(H,24,26)(H,25,27)", "smiles": "COc1ccc(C(=O)NCc2cccnc2)cc1C(=O)NCc1cccnc1" }, { "compound_id": 2128224, "pref_name": "SOBLIDOTIN", "inchikey": "DZMVCVHATYROOS-ZBFGKEHZSA-N", "inchi": "InChI=1S/C39H67N5O6/c1-13-27(6)35(43(10)39(48)33(25(2)3)41-38(47)34(26(4)5)42(8)9)31(49-11)24-32(45)44-23-17-20-30(44)36(50-12)28(7)37(46)40-22-21-29-18-15-14-16-19-29/h14-16,18-19,25-28,30-31,33-36H,13,17,20-24H2,1-12H3,(H,40,46)(H,41,47)/t27-,28+,30-,31+,33-,34-,35-,36+/m0/s1", "smiles": "CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C" }, { "compound_id": 2123995, "pref_name": "FINGOLIMOD HYDROCHLORIDE", "inchikey": "SWZTYAVBMYWFGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H33NO2.ClH/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22;/h9-12,21-22H,2-8,13-16,20H2,1H3;1H", "smiles": "CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1.Cl" }, { "compound_id": 2123164, "pref_name": "BENZONATATE", "inchikey": "MAFMQEKGGFWBAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H53NO11/c1-3-4-9-31-29-7-5-28(6-8-29)30(32)42-27-26-41-25-24-40-23-22-39-21-20-38-19-18-37-17-16-36-15-14-35-13-12-34-11-10-33-2/h5-8,31H,3-4,9-27H2,1-2H3", "smiles": "CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1" }, { "compound_id": 2323937, "pref_name": "LY-3031207", "inchikey": "MBAHGUNQNAJTLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19ClN4O2/c1-16(2,3)14(23)20-9-10-4-5-12(17)11(8-10)13(22)21-15-18-6-7-19-15/h4-8H,9H2,1-3H3,(H,20,23)(H2,18,19,21,22)", "smiles": "CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2ncc[nH]2)c1" }, { "compound_id": 2324118, "pref_name": "MINODRONIC ACID", "inchikey": "VMMKGHQPQIEGSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O7P2/c12-9(19(13,14)15,20(16,17)18)5-7-6-10-8-3-1-2-4-11(7)8/h1-4,6,12H,5H2,(H2,13,14,15)(H2,16,17,18)", "smiles": "O=P(O)(O)C(O)(Cc1cnc2ccccn12)P(=O)(O)O" }, { "compound_id": 2124403, "pref_name": "KETAMINE HYDROCHLORIDE", "inchikey": "VCMGMSHEPQENPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16ClNO.ClH/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14;/h2-3,6-7,15H,4-5,8-9H2,1H3;1H", "smiles": "CNC1(c2ccccc2Cl)CCCCC1=O.Cl" }, { "compound_id": 2123965, "pref_name": "FENOFIBRATE", "inchikey": "YMTINGFKWWXKFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3", "smiles": "CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1" }, { "compound_id": 2126944, "pref_name": "HYDROXYTYROSOL", "inchikey": "DPTPQXXDBLPEOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h3-4,6,10-12H,1-2,5H2", "smiles": "OCCCc1ccc(O)c(O)c1" }, { "compound_id": 2137777, "pref_name": "BENZYLPENICILLIN_M5", "inchikey": "BWTFYDWYANZTFC-UPHJKXPDSA-N", "inchi": "InChI=1S/C16H20N2O6S/c1-16(2)11(15(23)24)18-13(25-16)9(14(21)22)17-12(20)10(19)8-6-4-3-5-7-8/h3-7,9-11,13,18-19H,1-2H3,(H,17,20)(H,21,22)(H,23,24)/t9-,10?,11-,13+/m0/s1", "smiles": "CC1(C)S[C@H]([C@H](NC(=O)C(O)c2ccccc2)C(=O)O)N[C@H]1C(=O)O" }, { "compound_id": 2137663, "pref_name": "DOXORUBICINOL", "inchikey": "NKZRZOVSJNSBFR-WTNDLEHGSA-N", "inchi": "InChI=1S/C27H31NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15-17,22,29-31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,16?,17-,22+,27-/m0/s1", "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1" }, { "compound_id": 2127539, "pref_name": "NICOTINE BITARTRATE", "inchikey": "QLDPCHZQQIASHX-PPHPATTJSA-N", "inchi": "InChI=1S/C10H14N2.C4H6O6/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;5-1(3(7)8)2(6)4(9)10/h2,4,6,8,10H,3,5,7H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t10-;/m0./s1", "smiles": "CN1CCC[C@H]1c1cccnc1.O=C(O)C(O)C(O)C(=O)O" }, { "compound_id": 2128443, "pref_name": "TEZACITABINE", "inchikey": "XPYQFIISZQCINN-QVXDJYSKSA-N", "inchi": "InChI=1S/C10H12FN3O4.H2O/c11-3-5-8(16)6(4-15)18-9(5)14-2-1-7(12)13-10(14)17;/h1-3,6,8-9,15-16H,4H2,(H2,12,13,17);1H2/b5-3+;/t6-,8+,9-;/m1./s1", "smiles": "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)/C2=C\\F)c(=O)n1.O" }, { "compound_id": 2124514, "pref_name": "LORACARBEF", "inchikey": "JAPHQRWPEGVNBT-UTUOFQBUSA-N", "inchi": "InChI=1S/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24)/t10-,11-,12+/m1/s1", "smiles": "N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1" }, { "compound_id": 2130000, "pref_name": "NORGESTIMATE", "inchikey": "KIQQMECNKUGGKA-NMYWJIRASA-N", "inchi": "InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/b24-17+/t18-,19+,20+,21-,22-,23-/m0/s1", "smiles": "C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC" }, { "compound_id": 2320175, "pref_name": "GW-870086", "inchikey": "WUBKGTSFJSEIEM-NSHBDUGJSA-N", "inchi": "InChI=1S/C31H39F2NO6/c1-16-12-18-19-14-21(32)20-13-17(35)8-9-28(20,6)30(19,33)22(36)15-29(18,7)31(16,25(38)39-11-10-34)40-24(37)23-26(2,3)27(23,4)5/h8-9,13,16,18-19,21-23,36H,11-12,14-15H2,1-7H3/t16-,18+,19+,21+,22+,28+,29+,30+,31+/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)C1C(C)(C)C1(C)C)C(=O)OCC#N" }, { "compound_id": 2124554, "pref_name": "MANNITOL", "inchikey": "FBPFZTCFMRRESA-KVTDHHQDSA-N", "inchi": "InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1", "smiles": "OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO" }, { "compound_id": 2125924, "pref_name": "BATEFENTEROL", "inchikey": "URWYQGVSPQJGGB-DHUJRADRSA-N", "inchi": "InChI=1S/C40H42ClN5O7/c1-52-36-22-33(31(41)21-26(36)23-42-24-35(48)29-11-13-34(47)39-30(29)12-14-37(49)45-39)43-38(50)17-20-46-18-15-27(16-19-46)53-40(51)44-32-10-6-5-9-28(32)25-7-3-2-4-8-25/h2-14,21-22,27,35,42,47-48H,15-20,23-24H2,1H3,(H,43,50)(H,44,51)(H,45,49)/t35-/m0/s1", "smiles": "COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12" }, { "compound_id": 2322354, "pref_name": "CENTANAFADINE", "inchikey": "HKHCSWPSUSWGLI-CABCVRRESA-N", "inchi": "InChI=1S/C15H15N/c1-2-4-12-7-13(6-5-11(12)3-1)15-8-14(15)9-16-10-15/h1-7,14,16H,8-10H2/t14-,15+/m1/s1", "smiles": "c1ccc2cc([C@]34CNC[C@H]3C4)ccc2c1" }, { "compound_id": 2124778, "pref_name": "NITAZOXANIDE", "inchikey": "YQNQNVDNTFHQSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N3O5S/c1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19/h2-6H,1H3,(H,13,14,17)", "smiles": "CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1" }, { "compound_id": 2323795, "pref_name": "LINSITINIB", "inchikey": "PKCDDUHJAFVJJB-VLZXCDOPSA-N", "inchi": "InChI=1S/C26H23N5O/c1-26(32)14-19(15-26)25-30-22(23-24(27)28-11-12-31(23)25)18-8-7-17-9-10-20(29-21(17)13-18)16-5-3-2-4-6-16/h2-13,19,32H,14-15H2,1H3,(H2,27,28)/t19-,26+", "smiles": "C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn32)C1" }, { "compound_id": 2322116, "pref_name": "ABACAVIR HYDROXYACETATE", "inchikey": "ZBBZROWQLKCFQK-KOLCDFICSA-N", "inchi": "InChI=1S/C16H20N6O3/c17-16-20-14(19-10-2-3-10)13-15(21-16)22(8-18-13)11-4-1-9(5-11)7-25-12(24)6-23/h1,4,8-11,23H,2-3,5-7H2,(H3,17,19,20,21)/t9-,11+/m1/s1", "smiles": "Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](COC(=O)CO)C3)c2n1" }, { "compound_id": 2320251, "pref_name": "EXEPORFINIUM", "inchikey": "KZTXNPVFWHWJSH-OPFFBBNOSA-N", "inchi": "InChI=1S/C44H50N6O2/c1-49(2,3)25-7-27-51-37-17-9-31(10-18-37)43-39-21-13-33(45-39)29-35-15-23-41(47-35)44(42-24-16-36(48-42)30-34-14-22-40(43)46-34)32-11-19-38(20-12-32)52-28-8-26-50(4,5)6/h9-24,29-30,45,48H,7-8,25-28H2,1-6H3/q+2/b33-29-,34-30-,35-29-,36-30-,43-39-,43-40-,44-41-,44-42-", "smiles": "C[N+](C)(C)CCCOc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(OCCC[N+](C)(C)C)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1" }, { "compound_id": 2137816, "pref_name": "(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(2-(DIMETHYLAMINO)ETHYLAMINO)-8,13-DIHYDROXY-14-METHOXY-4,10,12,16-TETRAMETHYL-3,20,22-TRIOXO-2-AZABICYCLO[16.3.1]DOCOSA-1(21),4,6,10,18-PENTAEN-9-YL CARBAMATE", "inchikey": "KOSOPKYEEDRVSD-XMBVWQFMSA-N", "inchi": "InChI=1S/C31H46N4O8/c1-17-13-21-26(33-11-12-35(5)6)24(37)16-22(28(21)39)34-30(40)18(2)9-8-10-23(36)29(43-31(32)41)20(4)15-19(3)27(38)25(14-17)42-7/h8-10,15-17,19,23,25,27,29,33,36,38H,11-14H2,1-7H3,(H2,32,41)(H,34,40)/b10-8-,18-9+,20-15+/t17-,19+,23+,25+,27-,29+/m1/s1", "smiles": "CO[C@H]1C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)/C(C)=C/C=C\\[C@H](O)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O)C2=O" }, { "compound_id": 2320104, "pref_name": "LISAVANBULIN", "inchikey": "NIPZLALJRAHABJ-IBGZPJMESA-N", "inchi": "InChI=1S/C26H29N9O3/c27-13-4-3-6-19(29)26(37)31-18-11-9-17(10-12-18)22(36)16-35-21-8-2-1-7-20(21)32-25(35)23-24(34-38-33-23)30-15-5-14-28/h1-2,7-12,19H,3-6,13,15-16,27,29H2,(H,30,34)(H,31,37)/t19-/m0/s1", "smiles": "N#CCCNc1nonc1-c1nc2ccccc2n1CC(=O)c1ccc(NC(=O)[C@@H](N)CCCCN)cc1" }, { "compound_id": 2132669, "pref_name": "PF-06651600", "inchikey": "CBRJPFGIXUFMTM-WDEREUQCSA-N", "inchi": "InChI=1S/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/m0/s1", "smiles": "C=CC(=O)N1C[C@H](Nc2ncnc3[nH]ccc23)CC[C@@H]1C" }, { "compound_id": 2137982, "pref_name": "M2", "inchikey": "XDOMDUAGAGUPQX-FSDSQADBSA-N", "inchi": "InChI=1S/C7H13NO4/c1-4(10)8-2-6(11)7(12)5(8)3-9/h5-7,9,11-12H,2-3H2,1H3/t5-,6-,7-/m1/s1", "smiles": "CC(=O)N1C[C@@H](O)[C@H](O)[C@H]1CO" }, { "compound_id": 2123438, "pref_name": "CHLORPROMAZINE", "inchikey": "ZPEIMTDSQAKGNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3", "smiles": "CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21" }, { "compound_id": 2321061, "pref_name": "BALOXAVIR", "inchikey": "FIDLLEYNNRGVFR-CTNGQTDRSA-N", "inchi": "InChI=1S/C24H19F2N3O4S/c25-16-6-5-13-15(20(16)26)12-34-18-4-2-1-3-14(18)21(13)29-19-11-33-10-9-27(19)24(32)22-23(31)17(30)7-8-28(22)29/h1-8,19,21,31H,9-12H2/t19-,21+/m1/s1", "smiles": "O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12" }, { "compound_id": 2126192, "pref_name": "CEFTOLOZANE", "inchikey": "JHFNIHVVXRKLEF-DCZLAGFPSA-N", "inchi": "InChI=1S/C23H30N12O8S2/c1-23(2,20(40)41)43-31-11(15-30-21(26)45-32-15)16(36)29-12-17(37)35-13(19(38)39)9(8-44-18(12)35)6-34-7-10(14(25)33(34)3)28-22(42)27-5-4-24/h7,12,18,25H,4-6,8,24H2,1-3H3,(H7,26,27,28,29,30,32,36,38,39,40,41,42)/b31-11-/t12-,18-/m1/s1", "smiles": "Cn1c(N)c(NC(=O)NCCN)c[n+]1CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\\OC(C)(C)C(=O)[O-])c3nsc(N)n3)[C@H]2SC1" }, { "compound_id": 2324405, "pref_name": "SODIUM ACID PYROPHOSPHATE", "inchikey": "GYQBBRRVRKFJRG-UHFFFAOYSA-L", "inchi": "InChI=1S/2Na.H4O7P2/c;;1-8(2,3)7-9(4,5)6/h;;(H2,1,2,3)(H2,4,5,6)/q2*+1;/p-2", "smiles": "O=P([O-])(O)OP(=O)([O-])O.[Na+].[Na+]" }, { "compound_id": 2324522, "pref_name": "OVATODIOLIDE", "inchikey": "KTYZKXFERQUCPX-XGKXUXTPSA-N", "inchi": "InChI=1S/C20H24O4/c1-12-5-4-6-15-11-16(23-20(15)22)9-13(2)10-18-17(8-7-12)14(3)19(21)24-18/h5,10-11,16-18H,3-4,6-9H2,1-2H3/b12-5+,13-10+/t16-,17-,18+/m1/s1", "smiles": "C=C1C(=O)O[C@H]2/C=C(\\C)C[C@@H]3C=C(CC/C=C(\\C)CC[C@H]12)C(=O)O3" }, { "compound_id": 2319229, "pref_name": "C-1311", "inchikey": "CUNDRHORZHFPLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N4O2/c1-3-23(4-2)10-9-21-15-6-7-16-19-18(15)20(26)14-11-13(25)5-8-17(14)24(19)12-22-16/h5-8,11-12,21,25H,3-4,9-10H2,1-2H3", "smiles": "CCN(CC)CCNc1ccc2ncn3c4ccc(O)cc4c(=O)c1c23" }, { "compound_id": 2127002, "pref_name": "IMRECOXIB", "inchikey": "AXMZZGKKZDJGAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23NO3S/c1-4-13-22-14-19(16-9-11-18(12-10-16)26(3,24)25)20(21(22)23)17-7-5-15(2)6-8-17/h5-12H,4,13-14H2,1-3H3", "smiles": "CCCN1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C)cc2)C1=O" }, { "compound_id": 2320230, "pref_name": "FELBINAC", "inchikey": "QRZAKQDHEVVFRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O2/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16)", "smiles": "O=C(O)Cc1ccc(-c2ccccc2)cc1" }, { "compound_id": 2124339, "pref_name": "IODIPAMIDE MEGLUMINE", "inchikey": "GEUGVCFHZJYVRY-WZTVWXICSA-N", "inchi": "InChI=1S/C20H14I6N2O6.C7H17NO5/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34;1-8-2-4(10)6(12)7(13)5(11)3-9/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1", "smiles": "CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I" }, { "compound_id": 2126803, "pref_name": "GALACTOSE", "inchikey": "WQZGKKKJIJFFOK-PHYPRBDBSA-N", "inchi": "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1", "smiles": "OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O" }, { "compound_id": 2126173, "pref_name": "CEBRANOPADOL", "inchikey": "CSMVOZKEWSOFER-RQNOJGIXSA-N", "inchi": "InChI=1S/C24H27FN2O/c1-27(2)23(17-6-4-3-5-7-17)11-13-24(14-12-23)22-19(10-15-28-24)20-16-18(25)8-9-21(20)26-22/h3-9,16,26H,10-15H2,1-2H3/t23-,24-", "smiles": "CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)OCCc1c3cc(F)ccc3[nH]c12" }, { "compound_id": 2324536, "pref_name": "CO-ZIDOCAPT", "inchikey": "SFIUYASDNWEYDB-HHQFNNIRSA-N", "inchi": "InChI=1S/C9H15NO3S.C7H8ClN3O4S2/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13;8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h6-7,14H,2-5H2,1H3,(H,12,13);1-2,10-11H,3H2,(H2,9,12,13)/t6-,7+;/m1./s1", "smiles": "C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O.NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O" }, { "compound_id": 2323999, "pref_name": "DICHLOROACETIC ACID", "inchikey": "JXTHNDFMNIQAHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)", "smiles": "O=C(O)C(Cl)Cl" }, { "compound_id": 2133451, "pref_name": "LY2452473", "inchikey": "IHIWYQYVBNODSV-KRWDZBQOSA-N", "inchi": "InChI=1S/C22H22N4O2/c1-14(2)28-22(27)25-17-10-19-18-9-15(12-23)6-7-20(18)26(21(19)11-17)13-16-5-3-4-8-24-16/h3-9,14,17H,10-11,13H2,1-2H3,(H,25,27)/t17-/m0/s1", "smiles": "CC(C)OC(=O)N[C@H]1Cc2c(n(Cc3ccccn3)c3ccc(C#N)cc23)C1" }, { "compound_id": 2125768, "pref_name": "AMILORIDE", "inchikey": "XSDQTOBWRPYKKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)", "smiles": "N=C(N)NC(=O)c1nc(Cl)c(N)nc1N" }, { "compound_id": 2126109, "pref_name": "CALANOLIDE A", "inchikey": "NIDRYBLTWYFCFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3", "smiles": "CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)OC(C)C(C)C3O" }, { "compound_id": 2322007, "pref_name": "EDROPHONIUM", "inchikey": "VWLHWLSRQJQWRG-UHFFFAOYSA-O", "inchi": "InChI=1S/C10H15NO/c1-4-11(2,3)9-6-5-7-10(12)8-9/h5-8H,4H2,1-3H3/p+1", "smiles": "CC[N+](C)(C)c1cccc(O)c1" }, { "compound_id": 2126468, "pref_name": "DIETHYLCARBAMAZINE", "inchikey": "RCKMWOKWVGPNJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H21N3O/c1-4-12(5-2)10(14)13-8-6-11(3)7-9-13/h4-9H2,1-3H3", "smiles": "CCN(CC)C(=O)N1CCN(C)CC1" }, { "compound_id": 2321489, "pref_name": "PETESICATIB", "inchikey": "KXAAIORSMACJSI-AEFFLSMTSA-N", "inchi": "InChI=1S/C25H23F6N5O4S/c1-35-11-15(10-33-35)14-2-3-19(17(8-14)24(26,27)28)41(39,40)16-9-18(20(37)34-22(13-32)4-5-22)36(12-16)21(38)23(6-7-23)25(29,30)31/h2-3,8,10-11,16,18H,4-7,9,12H2,1H3,(H,34,37)/t16-,18+/m1/s1", "smiles": "Cn1cc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)C4(C(F)(F)F)CC4)C3)c(C(F)(F)F)c2)cn1" }, { "compound_id": 2320718, "pref_name": "TAK-715", "inchikey": "HEKAIDKUDLCBRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21N3OS/c1-3-21-27-22(18-11-7-8-16(2)14-18)23(29-21)19-12-13-25-20(15-19)26-24(28)17-9-5-4-6-10-17/h4-15H,3H2,1-2H3,(H,25,26,28)", "smiles": "CCc1nc(-c2cccc(C)c2)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1" }, { "compound_id": 2324784, "pref_name": "CAMOSTAT MESILATE", "inchikey": "FSEKIHNIDBATFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N4O5.CH4O3S/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22;1-5(2,3)4/h3-10H,11-12H2,1-2H3,(H4,21,22,23);1H3,(H,2,3,4)", "smiles": "CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1.CS(=O)(=O)O" }, { "compound_id": 2126793, "pref_name": "FUCOXANTHIN", "inchikey": "MNUMHDZZMWCBBX-JWAQYZNWSA-N", "inchi": "InChI=1S/C40H56O6/c1-27(14-12-15-29(3)20-21-35-36(6,7)24-33(45-31(5)41)25-38(35,10)44)18-19-28(2)16-13-17-30(4)34(43)26-40-37(8,9)22-32(42)23-39(40,11)46-40/h12-20,32-33,42,44H,22-26H2,1-11H3/b14-12+,16-13+,27-18+,28-19+,29-15+,30-17+/t21?,32-,33-,38+,39+,40-/m0/s1", "smiles": "CC(=O)O[C@H]1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C(C)/C=C/C=C(\\C)C(=O)C[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)[C@](C)(O)C1" }, { "compound_id": 2321823, "pref_name": "TERPIN HYDRATE", "inchikey": "JGKJMBOJWVAMIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2.H2O/c1-9(2,11)8-4-6-10(3,12)7-5-8;/h8,11-12H,4-7H2,1-3H3;1H2", "smiles": "CC1(O)CCC(C(C)(C)O)CC1.O" }, { "compound_id": 2127497, "pref_name": "NEBIVOLOL", "inchikey": "KOHIRBRYDXPAMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2", "smiles": "OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1" }, { "compound_id": 2321407, "pref_name": "ETACONAZOLE", "inchikey": "DWRKFAJEBUWTQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15Cl2N3O2/c1-2-11-6-20-14(21-11,7-19-9-17-8-18-19)12-4-3-10(15)5-13(12)16/h3-5,8-9,11H,2,6-7H2,1H3", "smiles": "CCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1" }, { "compound_id": 2321406, "pref_name": "ALANYL GLUTAMINE", "inchikey": "HJCMDXDYPOUFDY-WHFBIAKZSA-N", "inchi": "InChI=1S/C8H15N3O4/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12/h4-5H,2-3,9H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1", "smiles": "C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O" }, { "compound_id": 2320463, "pref_name": "NESBUVIR", "inchikey": "WTDWVLJJJOTABN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23FN2O5S/c1-24-22(27)20-17-11-16(13-3-4-13)18(25(9-10-26)31(2,28)29)12-19(17)30-21(20)14-5-7-15(23)8-6-14/h5-8,11-13,26H,3-4,9-10H2,1-2H3,(H,24,27)", "smiles": "CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12" }, { "compound_id": 2319069, "pref_name": "F-18", "inchikey": "KRHYYFGTRYWZRS-BJUDXGSMSA-N", "inchi": "InChI=1S/FH/h1H/i1-1", "smiles": "[18FH]" }, { "compound_id": 2321107, "pref_name": "METHAPYRILENE", "inchikey": "HNJJXZKZRAWDPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19N3S/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3", "smiles": "CN(C)CCN(Cc1cccs1)c1ccccn1" }, { "compound_id": 2124967, "pref_name": "PHENTERMINE HYDROCHLORIDE", "inchikey": "NCAIGTHBQTXTLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N.ClH/c1-10(2,11)8-9-6-4-3-5-7-9;/h3-7H,8,11H2,1-2H3;1H", "smiles": "CC(C)(N)Cc1ccccc1.Cl" }, { "compound_id": 2322377, "pref_name": "FULACIMSTAT", "inchikey": "JDARDSVOVYVQST-MRXNPFEDSA-N", "inchi": "InChI=1S/C23H16F3N3O6/c1-27-17-7-5-11(9-18(17)35-22(27)34)28-10-14(20(31)32)19(30)29(21(28)33)16-8-6-12-13(16)3-2-4-15(12)23(24,25)26/h2-5,7,9-10,16H,6,8H2,1H3,(H,31,32)/t16-/m1/s1", "smiles": "Cn1c(=O)oc2cc(-n3cc(C(=O)O)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21" }, { "compound_id": 2320986, "pref_name": "TEDALINAB", "inchikey": "NTPZXHMTJGOMCJ-WDEREUQCSA-N", "inchi": "InChI=1S/C19H21F2N3O/c1-19(2,3)22-18(25)16-15-10-4-5-11(8-10)17(15)24(23-16)14-7-6-12(20)9-13(14)21/h6-7,9-11H,4-5,8H2,1-3H3,(H,22,25)/t10-,11+/m0/s1", "smiles": "CC(C)(C)NC(=O)c1nn(-c2ccc(F)cc2F)c2c1[C@H]1CC[C@@H]2C1" }, { "compound_id": 2320356, "pref_name": "AZD-5423", "inchikey": "FCNQMDSJHADDFT-WNSKOXEYSA-N", "inchi": "InChI=1S/C25H21F4N3O3/c1-15(31-24(33)25(27,28)29)23(16-4-3-5-20(12-16)34-2)35-21-10-11-22-17(13-21)14-30-32(22)19-8-6-18(26)7-9-19/h3-15,23H,1-2H3,(H,31,33)/t15-,23-/m0/s1", "smiles": "COc1cccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C(F)(F)F)c1" }, { "compound_id": 2129391, "pref_name": "ELBASVIR", "inchikey": "BVAZQCUMNICBAQ-PZHYSIFUSA-N", "inchi": "InChI=1S/C49H55N9O7/c1-27(2)41(54-48(61)63-5)45(59)56-20-10-14-37(56)43-50-25-34(52-43)30-17-19-36-32(22-30)23-39-33-18-16-31(24-40(33)65-47(58(36)39)29-12-8-7-9-13-29)35-26-51-44(53-35)38-15-11-21-57(38)46(60)42(28(3)4)55-49(62)64-6/h7-9,12-13,16-19,22-28,37-38,41-42,47H,10-11,14-15,20-21H2,1-6H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62)/t37-,38-,41-,42-,47-/m0/s1", "smiles": "COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4c[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)n4)ccc32)c[nH]1)C(C)C" }, { "compound_id": 2123650, "pref_name": "DEXMETHYLPHENIDATE HYDROCHLORIDE", "inchikey": "JUMYIBMBTDDLNG-OJERSXHUSA-N", "inchi": "InChI=1S/C14H19NO2.ClH/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12;/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3;1H/t12-,13-;/m1./s1", "smiles": "COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1.Cl" }, { "compound_id": 2320137, "pref_name": "ANATIBANT", "inchikey": "XUHBBTKJWIBQMY-MHZLTWQESA-N", "inchi": "InChI=1S/C34H36Cl2N6O5S/c1-20-18-21(2)41-31-24(20)6-3-8-28(31)47-19-25-26(35)13-14-29(30(25)36)48(45,46)42-17-4-7-27(42)34(44)40-16-5-15-39-33(43)23-11-9-22(10-12-23)32(37)38/h3,6,8-14,18,27H,4-5,7,15-17,19H2,1-2H3,(H3,37,38)(H,39,43)(H,40,44)/t27-/m0/s1", "smiles": "Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@H]4C(=O)NCCCNC(=O)c4ccc(C(=N)N)cc4)c3Cl)c2n1" }, { "compound_id": 2324370, "pref_name": "ALZ-801", "inchikey": "NRZRFNYKMSAZBI-ZETCQYMHSA-N", "inchi": "InChI=1S/C8H18N2O4S/c1-6(2)7(9)8(11)10-4-3-5-15(12,13)14/h6-7H,3-5,9H2,1-2H3,(H,10,11)(H,12,13,14)/t7-/m0/s1", "smiles": "CC(C)[C@H](N)C(=O)NCCCS(=O)(=O)O" }, { "compound_id": 2124207, "pref_name": "HYDROCORTISONE BUTYRATE", "inchikey": "BMCQMVFGOVHVNG-TUFAYURCSA-N", "inchi": "InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1", "smiles": "CCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C" }, { "compound_id": 2138004, "pref_name": "4-DEMETHYL-7-DEOXYDOXORUBICINOLONE", "inchikey": "CFDPRVCIBVUZSE-VLFLDKFOSA-N", "inchi": "InChI=1S/C20H18O8/c21-7-12(23)20(28)5-4-8-10(6-20)18(26)14-15(16(8)24)19(27)13-9(17(14)25)2-1-3-11(13)22/h1-3,12,21-24,26,28H,4-7H2/t12?,20-/m1/s1", "smiles": "O=C1c2cccc(O)c2C(=O)c2c(O)c3c(c(O)c21)C[C@@](O)(C(O)CO)CC3" }, { "compound_id": 2137837, "pref_name": "2-HYDROXYESTRADIOL-3-METHYL ETHER", "inchikey": "SKJZENPUQVKMJH-PVHGPHFFSA-N", "inchi": "InChI=1S/C21H26O3/c1-4-21(23)10-8-17-15-6-5-13-11-19(24-3)18(22)12-16(13)14(15)7-9-20(17,21)2/h1,11-12,14-15,17,22-23H,5-10H2,2-3H3/t14-,15+,17-,20-,21-/m0/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)c(O)cc4[C@H]3CC[C@@]21C" }, { "compound_id": 2321681, "pref_name": "PRONETALOL", "inchikey": "HRSANNODOVBCST-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19NO/c1-11(2)16-10-15(17)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11,15-17H,10H2,1-2H3", "smiles": "CC(C)NCC(O)c1ccc2ccccc2c1" }, { "compound_id": 2319038, "pref_name": "HALQUINOLS", "inchikey": "XCQBENAYFZFNAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H5Cl2NO.2C9H6ClNO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8;10-7-3-4-8(12)9-6(7)2-1-5-11-9;10-7-4-3-6-2-1-5-11-8(6)9(7)12/h1-4,13H;2*1-5,12H", "smiles": "Oc1c(Cl)cc(Cl)c2cccnc12.Oc1c(Cl)ccc2cccnc12.Oc1ccc(Cl)c2cccnc12" }, { "compound_id": 2128096, "pref_name": "ROXITHROMYCIN", "inchikey": "RXZBMPWDPOLZGW-XMRMVWPWSA-N", "inchi": "InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1", "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O" }, { "compound_id": 2128037, "pref_name": "REVAMILAST", "inchikey": "IXQHNBONEVULTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H9Cl2F2N3O4/c19-10-6-25(27)7-11(20)15(10)24-17(26)8-1-2-13(29-18(21)22)16-14(8)9-5-23-4-3-12(9)28-16/h1-7,18H,(H,24,26)", "smiles": "O=C(Nc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c2oc3ccncc3c12" }, { "compound_id": 2127078, "pref_name": "JNJ-18038683", "inchikey": "DIQZMBPDLFAJLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20ClN3.C6H8O7/c21-17-8-6-16(7-9-17)20-18-10-12-22-13-11-19(18)24(23-20)14-15-4-2-1-3-5-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-9,22H,10-14H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)", "smiles": "Clc1ccc(-c2nn(Cc3ccccc3)c3c2CCNCC3)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O" }, { "compound_id": 2319768, "pref_name": "SGX-523", "inchikey": "BCZUAADEACICHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13N7S/c1-24-11-13(10-20-24)16-6-7-17-21-22-18(25(17)23-16)26-14-4-5-15-12(9-14)3-2-8-19-15/h2-11H,1H3", "smiles": "Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1" }, { "compound_id": 2128415, "pref_name": "TENALISIB", "inchikey": "HDXDQPRPFRKGKZ-INIZCTEOSA-N", "inchi": "InChI=1S/C23H18FN5O2/c1-2-16(29-23-19-22(26-11-25-19)27-12-28-23)21-18(13-6-5-7-14(24)10-13)20(30)15-8-3-4-9-17(15)31-21/h3-12,16H,2H2,1H3,(H2,25,26,27,28,29)/t16-/m0/s1", "smiles": "CC[C@H](Nc1ncnc2[nH]cnc12)c1oc2ccccc2c(=O)c1-c1cccc(F)c1" }, { "compound_id": 2124261, "pref_name": "INAMRINONE LACTATE", "inchikey": "DOSIONJFGDSKCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9N3O.C3H6O3/c11-9-5-8(6-13-10(9)14)7-1-3-12-4-2-7;1-2(4)3(5)6/h1-6H,11H2,(H,13,14);2,4H,1H3,(H,5,6)", "smiles": "CC(O)C(=O)O.Nc1cc(-c2ccncc2)c[nH]c1=O" }, { "compound_id": 2126257, "pref_name": "CINEPAZIDE", "inchikey": "RCUDFXMNPQNBDU-VOTSOKGWSA-N", "inchi": "InChI=1S/C22H31N3O5/c1-28-18-14-17(15-19(29-2)22(18)30-3)6-7-20(26)25-12-10-23(11-13-25)16-21(27)24-8-4-5-9-24/h6-7,14-15H,4-5,8-13,16H2,1-3H3/b7-6+", "smiles": "COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC" }, { "compound_id": 2125410, "pref_name": "TEMAZEPAM", "inchikey": "SEQDDYPDSLOBDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3", "smiles": "CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21" }, { "compound_id": 2324136, "pref_name": "DELPAZOLID", "inchikey": "QLUWQAFDTNAYPN-LLVKDONJSA-N", "inchi": "InChI=1S/C14H17FN4O3/c1-17-4-5-18(9-16-17)13-3-2-10(6-12(13)15)19-7-11(8-20)22-14(19)21/h2-3,6,9,11,20H,4-5,7-8H2,1H3/t11-/m1/s1", "smiles": "CN1CCN(c2ccc(N3C[C@H](CO)OC3=O)cc2F)C=N1" }, { "compound_id": 2320850, "pref_name": "METHYLATROPINE", "inchikey": "PIPAJLPNWZMYQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26NO3/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13/h3-7,14-17,20H,8-12H2,1-2H3/q+1", "smiles": "C[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2" }, { "compound_id": 2321045, "pref_name": "PHORBOL MYRISTATE ACETATE", "inchikey": "PHEDXBVPIONUQT-RGYGYFBISA-N", "inchi": "InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34-,35-,36-/m1/s1", "smiles": "CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O" }, { "compound_id": 2128691, "pref_name": "VONOPRAZAN", "inchikey": "BFDBKMOZYNOTPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16FN3O2S/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14/h2-9,11-12,19H,10H2,1H3", "smiles": "CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1" }, { "compound_id": 2138075, "pref_name": "AMBRISENTAN GLUCURONIDE", "inchikey": "QBHJFBFSJYTXDX-MVTLKLODSA-N", "inchi": "InChI=1S/C28H30N2O10/c1-15-14-16(2)30-27(29-15)39-23(25(36)40-26-21(33)19(31)20(32)22(38-26)24(34)35)28(37-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19-23,26,31-33H,1-3H3,(H,34,35)/t19-,20-,21+,22-,23+,26-/m0/s1", "smiles": "COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O" }, { "compound_id": 2126183, "pref_name": "CEFOTETAN", "inchikey": "SRZNHPXWXCNNDU-IXOPCIAXSA-N", "inchi": "InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/b12-6-/t13?,15-,17+/m1/s1", "smiles": "CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21" }, { "compound_id": 2124371, "pref_name": "ISOCARBOXAZID", "inchikey": "XKFPYPQQHFEXRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16)", "smiles": "Cc1cc(C(=O)NNCc2ccccc2)no1" }, { "compound_id": 2137684, "pref_name": "EPIRUBICIN GLUCURONIDE", "inchikey": "PXOMSWXCVZBBIV-UKVJINBJSA-N", "inchi": "InChI=1S/C33H37NO17/c1-10-29(50-32-28(43)26(41)27(42)30(51-32)31(44)45)13(34)6-17(48-10)49-15-8-33(46,16(36)9-35)7-12-19(15)25(40)21-20(23(12)38)22(37)11-4-3-5-14(47-2)18(11)24(21)39/h3-5,10,13,15,17,26-30,32,35,38,40-43,46H,6-9,34H2,1-2H3,(H,44,45)/t10-,13-,15-,17-,26-,27-,28+,29-,30-,32?,33-/m0/s1", "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C)O1" }, { "compound_id": 2127160, "pref_name": "LEFRADAFIBAN", "inchikey": "PGCFXITVMNNKON-ROUUACIJSA-N", "inchi": "InChI=1S/C23H25N3O6/c1-30-20(27)12-17-11-18(25-22(17)28)13-32-19-9-7-15(8-10-19)14-3-5-16(6-4-14)21(24)26-23(29)31-2/h3-10,17-18H,11-13H2,1-2H3,(H,25,28)(H2,24,26,29)/t17-,18-/m0/s1", "smiles": "COC(=O)C[C@@H]1C[C@@H](COc2ccc(-c3ccc(C(=N)NC(=O)OC)cc3)cc2)NC1=O" }, { "compound_id": 2132102, "pref_name": "N6022", "inchikey": "YVPGZQLRPAGKLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22N4O3/c1-16-14-18(24(25)31)4-9-21(16)28-20(8-11-23(29)30)7-10-22(28)17-2-5-19(6-3-17)27-13-12-26-15-27/h2-7,9-10,12-15H,8,11H2,1H3,(H2,25,31)(H,29,30)", "smiles": "Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnc2)cc1" }, { "compound_id": 2320072, "pref_name": "HALOFUGINONE", "inchikey": "LVASCWIMLIKXLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17BrClN3O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h5-6,8,14-15,19,23H,1-4,7H2", "smiles": "O=C(CC1NCCCC1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O" }, { "compound_id": 2322091, "pref_name": "MEBEVERINE HYDROCHLORIDE", "inchikey": "PLGQWYOULXPJRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H35NO5.ClH/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5;/h9-14,18-19H,6-8,15-17H2,1-5H3;1H", "smiles": "CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc1ccc(OC)cc1.Cl" }, { "compound_id": 2323646, "pref_name": "PROCARBAZINE HYDROCHLORIDE", "inchikey": "DERJYEZSLHIUKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19N3O.ClH/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3;/h4-7,9,13-14H,8H2,1-3H3,(H,15,16);1H", "smiles": "CNNCc1ccc(C(=O)NC(C)C)cc1.Cl" }, { "compound_id": 2128409, "pref_name": "TELINAVIR", "inchikey": "ZILOOGIOHVCEKS-HZFUHODCSA-N", "inchi": "InChI=1S/C33H44N6O5/c1-21(2)19-39(32(44)38-33(3,4)5)20-28(40)26(17-22-11-7-6-8-12-22)36-31(43)27(18-29(34)41)37-30(42)25-16-15-23-13-9-10-14-24(23)35-25/h6-16,21,26-28,40H,17-20H2,1-5H3,(H2,34,41)(H,36,43)(H,37,42)(H,38,44)/t26-,27-,28+/m0/s1", "smiles": "CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)NC(C)(C)C" }, { "compound_id": 2324689, "pref_name": "DALPICICLIB", "inchikey": "SGJLSPUSUBJWHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H30N6O2/c1-15-20-14-28-25(29-21-8-7-18(13-27-21)17-9-11-26-12-10-17)30-23(20)31(19-5-3-4-6-19)24(33)22(15)16(2)32/h7-8,13-14,17,19,26H,3-6,9-12H2,1-2H3,(H,27,28,29,30)", "smiles": "CC(=O)c1c(C)c2cnc(Nc3ccc(C4CCNCC4)cn3)nc2n(C2CCCC2)c1=O" }, { "compound_id": 2324467, "pref_name": "GSK2838232", "inchikey": "MEOWKUXNVNJAMY-PZFKGGKESA-N", "inchi": "InChI=1S/C48H73ClN2O6/c1-30(2)40-34(52)26-48(37(53)29-51(25-24-50(10)11)28-31-12-14-32(49)15-13-31)23-22-46(8)33(41(40)48)16-17-36-45(7)20-19-38(57-39(54)27-43(3,4)42(55)56)44(5,6)35(45)18-21-47(36,46)9/h12-15,30,33,35-38,53H,16-29H2,1-11H3,(H,55,56)/t33-,35+,36-,37+,38+,45+,46-,47-,48+/m1/s1", "smiles": "CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2([C@@H](O)CN(CCN(C)C)Cc2ccc(Cl)cc2)CC1=O" }, { "compound_id": 2129940, "pref_name": "ARTEMISININ", "inchikey": "BLUAFEHZUWYNDE-DKGJTOOQSA-N", "inchi": "InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14+,15-/m1/s1", "smiles": "C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4" }, { "compound_id": 2322425, "pref_name": "FOSMANOGEPIX", "inchikey": "JQONJQKKVAHONF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21N4O6P/c23-22-19(4-3-11-26(22)15-31-33(27,28)29)20-13-18(25-32-20)12-16-6-8-17(9-7-16)14-30-21-5-1-2-10-24-21/h1-11,13,23H,12,14-15H2,(H2,27,28,29)", "smiles": "Nc1c(-c2cc(Cc3ccc(COc4ccccn4)cc3)no2)ccc[n+]1COP(=O)([O-])O" }, { "compound_id": 2322181, "pref_name": "RADALBUVIR", "inchikey": "MUICUPWICXUNRS-GDCCIXDYSA-N", "inchi": "InChI=1S/C30H41NO6S/c1-20-5-7-21(8-6-20)27(32)31(25-17-24(11-13-29(2,3)4)38-26(25)28(33)34)22-9-14-30(35,15-10-22)19-37-23-12-16-36-18-23/h5,17,21-23,35H,6-10,12,14-16,18-19H2,1-4H3,(H,33,34)/t21-,22-,23-,30+/m0/s1", "smiles": "CC1=CC[C@H](C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)[C@H]2CC[C@](O)(CO[C@H]3CCOC3)CC2)CC1" }, { "compound_id": 2321266, "pref_name": "N-METHYL-D-ASPARTIC ACID (NMDA)", "inchikey": "HOKKHZGPKSLGJE-GSVOUGTGSA-N", "inchi": "InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1", "smiles": "CN[C@H](CC(=O)O)C(=O)O" }, { "compound_id": 2124710, "pref_name": "MUPIROCIN", "inchikey": "MINDHVHHQZYEEK-HBBNESRFSA-N", "inchi": "InChI=1S/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29)/b16-13+/t17-,18-,19-,20-,21-,24+,25-,26-/m0/s1", "smiles": "C/C(=C\\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O" }, { "compound_id": 2123712, "pref_name": "DIMETHYL SULFOXIDE", "inchikey": "IAZDPXIOMUYVGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6OS/c1-4(2)3/h1-2H3", "smiles": "C[S+](C)[O-]" }, { "compound_id": 2324513, "pref_name": "PELCITOCLAX", "inchikey": "QIOCQCYXBYUYLH-YACUFSJGSA-N", "inchi": "InChI=1S/C57H66ClF4N6O11PS4/c1-38(2)68-39(3)55(82(4,73)74)53(54(68)40-11-13-43(58)14-12-40)42-33-44(59)35-48(34-42)67-29-27-66(28-30-67)47-17-15-45(16-18-47)64-84(77,78)50-19-20-51(52(36-50)83(75,76)57(60,61)62)63-46(37-81-49-9-6-5-7-10-49)23-26-65-24-21-41(22-25-65)56(69)79-31-8-32-80(70,71)72/h5-7,9-20,33-36,38,41,46,63-64H,8,21-32,37H2,1-4H3,(H2,70,71,72)/t46-/m1/s1", "smiles": "Cc1c(S(C)(=O)=O)c(-c2cc(F)cc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(C(=O)OCCCP(=O)(O)O)CC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C" }, { "compound_id": 2127623, "pref_name": "ONO-2952", "inchikey": "ZBQMTQGDBFZUBG-NRFANRHFSA-N", "inchi": "InChI=1S/C22H20ClFN2O2/c1-12(27)26-11-22(8-9-22)19-18-15(24)4-3-5-16(18)25-20(19)21(26)14-7-6-13(23)10-17(14)28-2/h3-7,10,21,25H,8-9,11H2,1-2H3/t21-/m0/s1", "smiles": "COc1cc(Cl)ccc1[C@H]1c2[nH]c3cccc(F)c3c2C2(CC2)CN1C(C)=O" }, { "compound_id": 2125745, "pref_name": "ALOFANIB", "inchikey": "QUQGQIASFYWKAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15N3O6S/c1-12-8-18(22(25)26)17(10-16(12)14-5-3-7-20-11-14)21-29(27,28)15-6-2-4-13(9-15)19(23)24/h2-11,21H,1H3,(H,23,24)", "smiles": "Cc1cc([N+](=O)[O-])c(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1-c1cccnc1" }, { "compound_id": 2125611, "pref_name": "VORTIOXETINE HYDROBROMIDE", "inchikey": "VNGRUFUIHGGOOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2S.BrH/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20;/h3-8,13,19H,9-12H2,1-2H3;1H", "smiles": "Br.Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1" }, { "compound_id": 2126626, "pref_name": "ERGONOVINE", "inchikey": "WVVSZNPYNCNODU-XTQGRXLLSA-N", "inchi": "InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13+,17+/m0/s1", "smiles": "C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1" }, { "compound_id": 2320315, "pref_name": "BEPHENIUM HYDROXYNAPHTHOATE", "inchikey": "PMPQCPQAHTXCDK-UHFFFAOYSA-M", "inchi": "InChI=1S/C17H22NO.C11H8O3/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17;12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h3-12H,13-15H2,1-2H3;1-6,12H,(H,13,14)/q+1;/p-1", "smiles": "C[N+](C)(CCOc1ccccc1)Cc1ccccc1.O=C([O-])c1cc2ccccc2cc1O" }, { "compound_id": 2133932, "pref_name": "NETARSUDIL", "inchikey": "APPRZRMVUBRYNF-ZTDHTWSHSA-N", "inchi": "InChI=1S/C28H29N3O3/c1-18-3-10-25(19(2)13-18)28(33)34-17-20-4-6-21(7-5-20)26(15-29)27(32)31-24-9-8-23-16-30-12-11-22(23)14-24/h3-6,8-14,16,21,26H,7,15,17,29H2,1-2H3,(H,31,32)/t21?,26-/m1/s1", "smiles": "Cc1ccc(C(=O)OCC2=CCC([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)C=C2)c(C)c1" }, { "compound_id": 2127406, "pref_name": "MK-6325", "inchikey": "BLFKRFGLQFYXDF-WAZRELCSSA-N", "inchi": "InChI=1S/C42H56N6O9S/c1-41(20-21-41)58(53,54)47-39(51)42-24-27(42)14-8-4-3-5-9-16-32-38(50)48-25-29(23-34(48)36(49)46-42)56-37-31(43-30-19-18-28(55-2)22-33(30)44-37)15-10-6-7-12-26-13-11-17-35(26)57-40(52)45-32/h8,14,18-19,22,26-27,29,32,34-35H,3-7,9-13,15-17,20-21,23-25H2,1-2H3,(H,45,52)(H,46,49)(H,47,51)/b14-8+/t26-,27-,29-,32+,34+,35-,42-/m1/s1", "smiles": "COc1ccc2nc3c(nc2c1)O[C@@H]1C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C/CCCCC[C@H](NC(=O)O[C@@H]4CCC[C@H]4CCCCC3)C(=O)N2C1" }, { "compound_id": 2324461, "pref_name": "CEPHALOSPORIN", "inchikey": "AIRDWQCPEWVWDF-QEAREZSWSA-N", "inchi": "InChI=1S/C23H30N10O7S2.H2O4S/c1-23(2,21(38)39)40-29-12(16-28-22(26)42-30-16)17(34)27-13-18(35)33-14(20(36)37)11(9-41-19(13)33)8-32-7-10(5-4-6-24)15(25)31(32)3;1-5(2,3)4/h7,13,19,25H,4-6,8-9,24H2,1-3H3,(H5,26,27,28,30,34,36,37,38,39);(H2,1,2,3,4)/b29-12-;/t13-,19-;/m1./s1", "smiles": "Cn1c(N)c(CCCN)c[n+]1CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\\OC(C)(C)C(=O)O)c3nsc(N)n3)[C@H]2SC1.O=S(=O)([O-])O" }, { "compound_id": 2126249, "pref_name": "CILASTATIN", "inchikey": "DHSUYTOATWAVLW-WFVMDLQDSA-N", "inchi": "InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1", "smiles": "CC1(C)C[C@@H]1C(=O)N/C(=C\\CCCCSC[C@H](N)C(=O)O)C(=O)O" }, { "compound_id": 2138209, "pref_name": "4-(4-FLUORO-2-(HYDROXYMETHYL)-1H-INDOL-5-YLOXY)-5-METHYLPYRROLO[1,2-F][1,2,4]TRIAZIN-6-OL", "inchikey": "ISHKPIXBYOQEOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13FN4O3/c1-8-12(23)5-21-15(8)16(18-7-19-21)24-13-3-2-11-10(14(13)17)4-9(6-22)20-11/h2-5,7,20,22-23H,6H2,1H3", "smiles": "Cc1c(O)cn2ncnc(Oc3ccc4[nH]c(CO)cc4c3F)c12" }, { "compound_id": 2128285, "pref_name": "STRONTIUM CHLORIDE HEXAHYDRATE", "inchikey": "AMGRXJSJSONEEG-UHFFFAOYSA-L", "inchi": "InChI=1S/2ClH.6H2O.Sr/h2*1H;6*1H2;/q;;;;;;;;+2/p-2", "smiles": "O.O.O.O.O.O.[Cl-].[Cl-].[Sr+2]" }, { "compound_id": 2124489, "pref_name": "LIFITEGRAST", "inchikey": "JFOZKMSJYSPYLN-QHCPKHFHSA-N", "inchi": "InChI=1S/C29H24Cl2N2O7S/c1-41(38,39)20-4-2-3-16(11-20)12-23(29(36)37)32-27(34)25-22(30)13-19-15-33(9-7-21(19)26(25)31)28(35)18-6-5-17-8-10-40-24(17)14-18/h2-6,8,10-11,13-14,23H,7,9,12,15H2,1H3,(H,32,34)(H,36,37)/t23-/m0/s1", "smiles": "CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1" }, { "compound_id": 2324184, "pref_name": "LAZERTINIB", "inchikey": "RRMJMHOQSALEJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H34N8O3/c1-5-28(39)32-23-17-24(26(40-4)18-25(23)37-13-15-41-16-14-37)33-30-31-12-11-27(34-30)38-20-22(19-36(2)3)29(35-38)21-9-7-6-8-10-21/h5-12,17-18,20H,1,13-16,19H2,2-4H3,(H,32,39)(H,31,33,34)", "smiles": "C=CC(=O)Nc1cc(Nc2nccc(-n3cc(CN(C)C)c(-c4ccccc4)n3)n2)c(OC)cc1N1CCOCC1" }, { "compound_id": 2324212, "pref_name": "SILVER DIAMMINE FLUORIDE", "inchikey": "REYHXKZHIMGNSE-UHFFFAOYSA-M", "inchi": "InChI=1S/Ag.FH/h;1H/q+1;/p-1", "smiles": "F[Ag]" }, { "compound_id": 2321268, "pref_name": "BUTANE", "inchikey": "IJDNQMDRQITEOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3", "smiles": "CCCC" }, { "compound_id": 2124218, "pref_name": "HYDROFLUMETHIAZIDE", "inchikey": "DMDGGSIALPNSEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-2,13-14H,3H2,(H2,12,15,16)", "smiles": "NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O" }, { "compound_id": 2321354, "pref_name": "CYCLOHEXANE", "inchikey": "XDTMQSROBMDMFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2", "smiles": "C1CCCCC1" }, { "compound_id": 2128388, "pref_name": "TECADENOSON", "inchikey": "OESBDSFYJMDRJY-BAYCTPFLSA-N", "inchi": "InChI=1S/C14H19N5O5/c20-3-8-10(21)11(22)14(24-8)19-6-17-9-12(15-5-16-13(9)19)18-7-1-2-23-4-7/h5-8,10-11,14,20-22H,1-4H2,(H,15,16,18)/t7-,8-,10-,11-,14-/m1/s1", "smiles": "OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O" }, { "compound_id": 2127520, "pref_name": "NERAMEXANE MESYLATE", "inchikey": "CLUKHUGGXSIGRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H23N.CH4O3S/c1-9(2)6-10(3,4)8-11(5,12)7-9;1-5(2,3)4/h6-8,12H2,1-5H3;1H3,(H,2,3,4)", "smiles": "CC1(C)CC(C)(C)CC(C)(N)C1.CS(=O)(=O)O" }, { "compound_id": 2126029, "pref_name": "BMS-830216", "inchikey": "YDTUJCNTIMWHPJ-NRFANRHFSA-N", "inchi": "InChI=1S/C24H22ClN2O7PS/c1-32-20-10-17(8-9-19(20)33-12-21(14-2-3-14)34-35(29,30)31)27-13-26-18-11-22(36-23(18)24(27)28)15-4-6-16(25)7-5-15/h4-11,13-14,21H,2-3,12H2,1H3,(H2,29,30,31)/t21-/m0/s1", "smiles": "COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OC[C@H](OP(=O)(O)O)C1CC1" }, { "compound_id": 2125669, "pref_name": "ABT-510", "inchikey": "RIWLPSIAFBLILR-WVNGMBSFSA-N", "inchi": "InChI=1S/C46H83N13O11/c1-12-18-30(39(64)55-36(26(7)13-2)42(67)53-31(19-16-21-50-46(47)48)45(70)59-22-17-20-32(59)40(65)49-15-4)52-44(69)38(28(9)60)57-43(68)37(27(8)14-3)56-41(66)35(25(5)6)54-33(62)23-51-34(63)24-58(11)29(10)61/h25-28,30-32,35-38,60H,12-24H2,1-11H3,(H,49,65)(H,51,63)(H,52,69)(H,53,67)(H,54,62)(H,55,64)(H,56,66)(H,57,68)(H4,47,48,50)/t26-,27-,28+,30-,31-,32-,35-,36-,37+,38-/m0/s1", "smiles": "CCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CN(C)C(C)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC)[C@@H](C)CC" }, { "compound_id": 2125912, "pref_name": "BALSALAZIDE", "inchikey": "IPOKCKJONYRRHP-FMQUCBEESA-N", "inchi": "InChI=1S/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26)/b20-19+", "smiles": "O=C(O)CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1" }, { "compound_id": 2125882, "pref_name": "AVAPRITINIB", "inchikey": "DWYRIWUZIJHQKQ-SANMLTNESA-N", "inchi": "InChI=1S/C26H27FN10/c1-26(28,20-3-5-22(27)6-4-20)21-13-29-25(30-14-21)36-9-7-35(8-10-36)24-23-11-18(16-37(23)33-17-31-24)19-12-32-34(2)15-19/h3-6,11-17H,7-10,28H2,1-2H3/t26-/m0/s1", "smiles": "Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1" }, { "compound_id": 2137916, "pref_name": "5 ALPHA,3 BETA-TETRAHYDRONORETHINDRONE", "inchikey": "DPDZKJQFRFZZCW-WSIJOFGPSA-N", "inchi": "InChI=1S/C20H30O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,13-18,21-22H,4-12H2,2H3/t13-,14-,15-,16+,17+,18-,19-,20-/m0/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@@H]4[C@H]3CC[C@@]21C" }, { "compound_id": 2125627, "pref_name": "ZIPRASIDONE HYDROCHLORIDE", "inchikey": "NZDBKBRIBJLNNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21ClN4OS.ClH/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21;/h1-4,11,13H,5-10,12H2,(H,23,27);1H", "smiles": "Cl.O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1" }, { "compound_id": 2124930, "pref_name": "PENICILLIN V", "inchikey": "BPLBGHOLXOTWMN-MBNYWOFBSA-N", "inchi": "InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O" }, { "compound_id": 2138127, "pref_name": "3-METHOXY-4-HYDROXYBEMZYLOXYMETHYL-FLUOROPHENYL PIPERIDINE", "inchikey": "DTXXMQRFTUCBHG-YOEHRIQHSA-N", "inchi": "InChI=1S/C19H22FNO3/c1-23-19-10-16(6-7-18(19)22)24-12-14-11-21-9-8-17(14)13-2-4-15(20)5-3-13/h2-7,10,14,17,21-22H,8-9,11-12H2,1H3/t14-,17-/m0/s1", "smiles": "COc1cc(OC[C@@H]2CNCC[C@H]2c2ccc(F)cc2)ccc1O" }, { "compound_id": 2323906, "pref_name": "CLODRONATE DISODIUM", "inchikey": "HJKBJIYDJLVSAO-UHFFFAOYSA-L", "inchi": "InChI=1S/CH4Cl2O6P2.2Na/c2-1(3,10(4,5)6)11(7,8)9;;/h(H2,4,5,6)(H2,7,8,9);;/q;2*+1/p-2", "smiles": "O=P([O-])(O)C(Cl)(Cl)P(=O)([O-])O.[Na+].[Na+]" }, { "compound_id": 2320059, "pref_name": "PENAMECILLIN", "inchikey": "NLOOMWLTUVBWAW-HLLBOEOZSA-N", "inchi": "InChI=1S/C19H22N2O6S/c1-11(22)26-10-27-18(25)15-19(2,3)28-17-14(16(24)21(15)17)20-13(23)9-12-7-5-4-6-8-12/h4-8,14-15,17H,9-10H2,1-3H3,(H,20,23)/t14-,15+,17-/m1/s1", "smiles": "CC(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1(C)C" }, { "compound_id": 2124863, "pref_name": "OXYGEN", "inchikey": "MYMOFIZGZYHOMD-UHFFFAOYSA-N", "inchi": "InChI=1S/O2/c1-2", "smiles": "O=O" }, { "compound_id": 2126745, "pref_name": "FLUNARIZINE HYDROCHLORIDE", "inchikey": "RXKMOPXNWTYEHI-RDRKJGRWSA-N", "inchi": "InChI=1S/C26H26F2N2.2ClH/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21;;/h1-15,26H,16-20H2;2*1H/b7-4+;;", "smiles": "Cl.Cl.Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1" }, { "compound_id": 2123493, "pref_name": "CLOBETASOL PROPIONATE", "inchikey": "CBGUOGMQLZIXBE-XGQKBEPLSA-N", "inchi": "InChI=1S/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1", "smiles": "CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C" }, { "compound_id": 2322025, "pref_name": "STRONTIUM CHLORIDE SR 89", "inchikey": "AHBGXTDRMVNFER-FCHARDOESA-L", "inchi": "InChI=1S/2ClH.Sr/h2*1H;/q;;+2/p-2/i;;1+1", "smiles": "[89Sr+2].[Cl-].[Cl-]" }, { "compound_id": 2320292, "pref_name": "IOBENGUANE SULFATE I 131", "inchikey": "XNACDNPGABUBFR-GNPGNDBSSA-N", "inchi": "InChI=1S/2C8H10IN3.H2O4S/c2*9-7-3-1-2-6(4-7)5-12-8(10)11;1-5(2,3)4/h2*1-4H,5H2,(H4,10,11,12);(H2,1,2,3,4)/i2*9+4;", "smiles": "N=C(N)NCc1cccc([131I])c1.N=C(N)NCc1cccc([131I])c1.O=S(=O)(O)O" }, { "compound_id": 2128107, "pref_name": "RUXOLITINIB", "inchikey": "HFNKQEVNSGCOJV-OAHLLOKOSA-N", "inchi": "InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1", "smiles": "N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1" }, { "compound_id": 2319783, "pref_name": "DIFEMERINE HYDROCHLORIDE", "inchikey": "QRHDDSUGMIAILK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25NO3.ClH/c1-19(2,15-21(3)4)24-18(22)20(23,16-11-7-5-8-12-16)17-13-9-6-10-14-17;/h5-14,23H,15H2,1-4H3;1H", "smiles": "CN(C)CC(C)(C)OC(=O)C(O)(c1ccccc1)c1ccccc1.Cl" }, { "compound_id": 2318993, "pref_name": "LAZUCIRNON", "inchikey": "DWKNOLCXIFYNFV-HSZRJFAPSA-N", "inchi": "InChI=1S/C27H34ClN5O3/c1-17-13-19(5-6-22(17)28)16-32-11-9-21(10-12-32)33-23(7-8-25(33)34)26(35)30-24-15-20(14-18(2)29-24)27(36)31(3)4/h5-6,13-15,21,23H,7-12,16H2,1-4H3,(H,29,30,35)/t23-/m1/s1", "smiles": "Cc1cc(C(=O)N(C)C)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1" }, { "compound_id": 2125703, "pref_name": "AES-103", "inchikey": "NOEGNKMFWQHSLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2", "smiles": "O=Cc1ccc(CO)o1" }, { "compound_id": 2127337, "pref_name": "METHACHOLINE", "inchikey": "NZWOPGCLSHLLPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1", "smiles": "CC(=O)OC(C)C[N+](C)(C)C" }, { "compound_id": 2125438, "pref_name": "TETRAHYDROZOLINE HYDROCHLORIDE", "inchikey": "BJORNXNYWNIWEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2.ClH/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13;/h1-2,4,6,12H,3,5,7-9H2,(H,14,15);1H", "smiles": "Cl.c1ccc2c(c1)CCCC2C1=NCCN1" }, { "compound_id": 2129825, "pref_name": "LACTIC ACID", "inchikey": "JVTAAEKCZFNVCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)", "smiles": "CC(O)C(=O)O" }, { "compound_id": 2320105, "pref_name": "ACETOMENAPHTHONE", "inchikey": "RYWSYCQQUDFMAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O4/c1-9-8-14(18-10(2)16)12-6-4-5-7-13(12)15(9)19-11(3)17/h4-8H,1-3H3", "smiles": "CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12" }, { "compound_id": 2123872, "pref_name": "ERYTHROMYCIN LACTOBIONATE", "inchikey": "NNRXCKZMQLFUPL-WBMZRJHASA-N", "inchi": "InChI=1S/C37H67NO13.C12H22O12/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26;13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3;3-10,12-20H,1-2H2,(H,21,22)/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-;3-,4-,5+,6+,7-,8-,9-,10-,12+/m11/s1", "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.O=C(O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO" }, { "compound_id": 2318729, "pref_name": "ALMASILATE", "inchikey": "PIEXSEDEFNIKCT-UHFFFAOYSA-N", "inchi": "InChI=1S/2Al.Mg.4O3Si.H2O/c;;;4*1-4(2)3;/h;;;;;;;1H2/q2*+3;+2;4*-2;", "smiles": "O.O=[Si]([O-])[O-].O=[Si]([O-])[O-].O=[Si]([O-])[O-].O=[Si]([O-])[O-].[Al+3].[Al+3].[Mg+2]" }, { "compound_id": 2318645, "pref_name": "CIANIDANOL", "inchikey": "PFTAWBLQPZVEMU-DZGCQCFKSA-N", "inchi": "InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1", "smiles": "Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2" }, { "compound_id": 2125072, "pref_name": "PROMETHAZINE HYDROCHLORIDE", "inchikey": "XXPDBLUZJRXNNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2S.ClH/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19;/h4-11,13H,12H2,1-3H3;1H", "smiles": "CC(CN1c2ccccc2Sc2ccccc21)N(C)C.Cl" }, { "compound_id": 2125315, "pref_name": "SUGAMMADEX SODIUM", "inchikey": "KMGKABOMYQLLDJ-WXBCEIQXSA-F", "inchi": "InChI=1S/C72H112O48S8.8Na/c73-33(74)1-9-121-17-25-57-41(89)49(97)65(105-25)114-58-26(18-122-10-2-34(75)76)107-67(51(99)43(58)91)116-60-28(20-124-12-4-36(79)80)109-69(53(101)45(60)93)118-62-30(22-126-14-6-38(83)84)111-71(55(103)47(62)95)120-64-32(24-128-16-8-40(87)88)112-72(56(104)48(64)96)119-63-31(23-127-15-7-39(85)86)110-70(54(102)46(63)94)117-61-29(21-125-13-5-37(81)82)108-68(52(100)44(61)92)115-59-27(19-123-11-3-35(77)78)106-66(113-57)50(98)42(59)90;;;;;;;;/h25-32,41-72,89-104H,1-24H2,(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88);;;;;;;;/q;8*+1/p-8/t25-,26-,27-,28-,29-,30-,31-,32-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56?,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-;;;;;;;;/m1......../s1", "smiles": "O=C([O-])CCSC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CSCCC(=O)[O-])O[C@H](O[C@@H]4[C@@H](CSCCC(=O)[O-])O[C@H](O[C@@H]5[C@@H](CSCCC(=O)[O-])O[C@H](O[C@@H]6[C@@H](CSCCC(=O)[O-])O[C@H](O[C@@H]7[C@@H](CSCCC(=O)[O-])O[C@H](O[C@@H]8[C@@H](CSCCC(=O)[O-])O[C@H](O[C@@H]9[C@@H](CSCCC(=O)[O-])O[C@H](O[C@H]1[C@H](O)C2O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]" }, { "compound_id": 2137638, "pref_name": "METABOLITE M9", "inchikey": "KCUIZDBXYKOADQ-KGSLCBSSSA-N", "inchi": "InChI=1S/C25H41NO5/c1-16(2)19(14-21(26)23-15-20(17(3)4)25(27)31-23)12-18-8-9-22(29-6)24(13-18)30-11-7-10-28-5/h8-9,13,16-17,19-21,23H,7,10-12,14-15,26H2,1-6H3/t19-,20+,21-,23-/m0/s1", "smiles": "COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H]2C[C@H](C(C)C)C(=O)O2)C(C)C)ccc1OC" }, { "compound_id": 2123123, "pref_name": "AZITHROMYCIN", "inchikey": "MQTOSJVFKKJCRP-BICOPXKESA-N", "inchi": "InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1", "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O" }, { "compound_id": 2124536, "pref_name": "MACITENTAN", "inchikey": "JGCMEBMXRHSZKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20Br2N6O4S/c1-2-7-26-32(28,29)27-17-16(13-3-5-14(20)6-4-13)18(25-12-24-17)30-8-9-31-19-22-10-15(21)11-23-19/h3-6,10-12,26H,2,7-9H2,1H3,(H,24,25,27)", "smiles": "CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1" }, { "compound_id": 2133424, "pref_name": "OLODATEROL", "inchikey": "COUYJEVMBVSIHV-SFHVURJKSA-N", "inchi": "InChI=1S/C21H26N2O5/c1-21(2,10-13-4-6-15(27-3)7-5-13)22-11-18(25)16-8-14(24)9-17-20(16)28-12-19(26)23-17/h4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26)/t18-/m0/s1", "smiles": "COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1" }, { "compound_id": 2128180, "pref_name": "SERLOPITANT", "inchikey": "FLNYCRJBCNNHRH-OIYLJQICSA-N", "inchi": "InChI=1S/C29H28F7NO2/c1-16(19-10-20(28(31,32)33)12-21(11-19)29(34,35)36)39-26-9-4-18-14-37(23-7-8-24(38)13-23)15-25(18)27(26)17-2-5-22(30)6-3-17/h2-3,5-6,10-13,16,18,25-27H,4,7-9,14-15H2,1H3/t16-,18-,25-,26+,27+/m1/s1", "smiles": "C[C@@H](O[C@H]1CC[C@@H]2CN(C3=CC(=O)CC3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1" }, { "compound_id": 2125413, "pref_name": "TENAPANOR HYDROCHLORIDE", "inchikey": "VFRAXTZDILCRKY-OWRGXFNZSA-N", "inchi": "InChI=1S/C50H66Cl4N8O10S2.2ClH/c1-61-31-43(41-27-37(51)29-47(53)45(41)33-61)35-7-5-9-39(25-35)73(65,66)59-15-19-71-23-21-69-17-13-57-49(63)55-11-3-4-12-56-50(64)58-14-18-70-22-24-72-20-16-60-74(67,68)40-10-6-8-36(26-40)44-32-62(2)34-46-42(44)28-38(52)30-48(46)54;;/h5-10,25-30,43-44,59-60H,3-4,11-24,31-34H2,1-2H3,(H2,55,57,63)(H2,56,58,64);2*1H/t43-,44-;;/m0../s1", "smiles": "CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1.Cl.Cl" }, { "compound_id": 2125119, "pref_name": "RALTEGRAVIR", "inchikey": "CZFFBEXEKNGXKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)", "smiles": "Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1" }, { "compound_id": 2320437, "pref_name": "TRIACETYLDIPHENOLISATIN", "inchikey": "JPGUEMQIAGJQSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H21NO6/c1-16(28)27-24-7-5-4-6-23(24)26(25(27)31,19-8-12-21(13-9-19)32-17(2)29)20-10-14-22(15-11-20)33-18(3)30/h4-15H,1-3H3", "smiles": "CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)N(C(C)=O)c3ccccc32)cc1" }, { "compound_id": 2138055, "pref_name": "MONO-IODOTYROSINE", "inchikey": "UQTZMGFTRHFAAM-ZETCQYMHSA-N", "inchi": "InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1", "smiles": "N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O" }, { "compound_id": 2319702, "pref_name": "BRETYLIUM", "inchikey": "AAQOQKQBGPPFNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17BrN/c1-4-13(2,3)9-10-7-5-6-8-11(10)12/h5-8H,4,9H2,1-3H3/q+1", "smiles": "CC[N+](C)(C)Cc1ccccc1Br" }, { "compound_id": 2126419, "pref_name": "DEMECLOCYCLINE", "inchikey": "FMTDIUIBLCQGJB-SEYHBJAFSA-N", "inchi": "InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-26,28-29,32H,5H2,1-2H3,(H2,23,31)/t6-,7-,14-,15-,21-/m0/s1", "smiles": "CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12" }, { "compound_id": 2125682, "pref_name": "ACETYLCHOLINE", "inchikey": "OIPILFWXSMYKGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1", "smiles": "CC(=O)OCC[N+](C)(C)C" }, { "compound_id": 2318775, "pref_name": "NITREFAZOLE", "inchikey": "NMTBSNPBIGRZBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8N4O4/c1-7-11-10(14(17)18)6-12(7)8-2-4-9(5-3-8)13(15)16/h2-6H,1H3", "smiles": "Cc1nc([N+](=O)[O-])cn1-c1ccc([N+](=O)[O-])cc1" }, { "compound_id": 2320406, "pref_name": "VISNADINE", "inchikey": "GVBNSPFBYXGREE-CXWAGAITSA-N", "inchi": "InChI=1S/C21H24O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h7-11,18-19H,6H2,1-5H3/t11-,18-,19-/m1/s1", "smiles": "CC[C@@H](C)C(=O)O[C@@H]1[C@H](OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C" }, { "compound_id": 2125742, "pref_name": "ALISPORIVIR", "inchikey": "OLROWHGDTNFZBH-XEMWPYQTSA-N", "inchi": "InChI=1S/C63H113N11O12/c1-26-29-30-40(16)52(75)51-56(79)66-44(27-2)59(82)68(20)43(19)58(81)74(28-3)49(38(12)13)55(78)67-48(37(10)11)62(85)69(21)45(31-34(4)5)54(77)64-41(17)53(76)65-42(18)57(80)70(22)46(32-35(6)7)60(83)71(23)47(33-36(8)9)61(84)72(24)50(39(14)15)63(86)73(51)25/h26,29,34-52,75H,27-28,30-33H2,1-25H3,(H,64,77)(H,65,76)(H,66,79)(H,67,78)/b29-26+/t40-,41+,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52-/m1/s1", "smiles": "C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(CC)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C" }, { "compound_id": 2319932, "pref_name": "GSK-256066", "inchikey": "JFHROPTYMMSOLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26N4O5S/c1-16-11-21(37(34,35)20-10-5-7-17(12-20)27(33)31(2)3)14-22-24(16)29-15-23(26(28)32)25(22)30-18-8-6-9-19(13-18)36-4/h5-15H,1-4H3,(H2,28,32)(H,29,30)", "smiles": "COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)cc23)c1" }, { "compound_id": 2320452, "pref_name": "METHYLPREDNISOLONE ACEPONATE", "inchikey": "DALKLAYLIPSCQL-YPYQNWSCSA-N", "inchi": "InChI=1S/C27H36O7/c1-6-23(32)34-27(22(31)14-33-16(3)28)10-8-19-18-11-15(2)20-12-17(29)7-9-25(20,4)24(18)21(30)13-26(19,27)5/h7,9,12,15,18-19,21,24,30H,6,8,10-11,13-14H2,1-5H3/t15-,18-,19-,21-,24+,25-,26-,27-/m0/s1", "smiles": "CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C" }, { "compound_id": 2138295, "pref_name": "AMITRIPTYLINE N-OXIDE METABOLITE", "inchikey": "ZPMKQFOGINQDAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23NO/c1-21(2,22)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3", "smiles": "C[N+](C)([O-])CCC=C1c2ccccc2CCc2ccccc21" }, { "compound_id": 2324236, "pref_name": "MEPIVACAINE HYDROCHLORIDE", "inchikey": "RETIMRUQNCDCQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22N2O.ClH/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3;/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18);1H", "smiles": "Cc1cccc(C)c1NC(=O)C1CCCCN1C.Cl" }, { "compound_id": 2319798, "pref_name": "OXYCODEGOL", "inchikey": "RQHILGKAOIGUHU-BUCMUWKRSA-N", "inchi": "InChI=1S/C31H49NO10/c1-32-9-8-30-27-23-4-5-24(35-3)28(27)42-29(30)25(6-7-31(30,33)26(32)22-23)41-21-20-40-19-18-39-17-16-38-15-14-37-13-12-36-11-10-34-2/h4-5,25-26,29,33H,6-22H2,1-3H3/t25-,26+,29-,30-,31?/m0/s1", "smiles": "COCCOCCOCCOCCOCCOCCO[C@H]1CCC2(O)[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5" }, { "compound_id": 2124776, "pref_name": "NIRAPARIB TOSYLATE", "inchikey": "ACNPUCQQZDAPJH-FMOMHUKBSA-N", "inchi": "InChI=1S/C19H20N4O.C7H8O3S.H2O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14;1-6-2-4-7(5-3-6)11(8,9)10;/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24);2-5H,1H3,(H,8,9,10);1H2/t14-;;/m1../s1", "smiles": "Cc1ccc(S(=O)(=O)O)cc1.NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12.O" }, { "compound_id": 2323975, "pref_name": "FEVIPIPRANT", "inchikey": "GFPPXZDRVCSVNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17F3N2O4S/c1-11-15(9-17(25)26)14-4-3-7-23-18(14)24(11)10-12-5-6-13(29(2,27)28)8-16(12)19(20,21)22/h3-8H,9-10H2,1-2H3,(H,25,26)", "smiles": "Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(S(C)(=O)=O)cc1C(F)(F)F" }, { "compound_id": 2128059, "pref_name": "RIMEPORIDE", "inchikey": "GROMEQPXDKRRIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15N3O5S2/c1-6-4-8(20(2,16)17)9(21(3,18)19)5-7(6)10(15)14-11(12)13/h4-5H,1-3H3,(H4,12,13,14,15)", "smiles": "Cc1cc(S(C)(=O)=O)c(S(C)(=O)=O)cc1C(=O)NC(=N)N" }, { "compound_id": 2320211, "pref_name": "RIVENPROST", "inchikey": "FBQUXLIJKPWCAO-AZIFJQEOSA-N", "inchi": "InChI=1S/C24H34O6S/c1-29-16-18-6-3-5-17(13-18)14-19(25)8-9-20-21(23(27)15-22(20)26)10-12-31-11-4-7-24(28)30-2/h3,5-6,8-9,13,19-22,25-26H,4,7,10-12,14-16H2,1-2H3/b9-8+/t19-,20-,21-,22-/m1/s1", "smiles": "COCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCSCCCC(=O)OC)c1" }, { "compound_id": 2127556, "pref_name": "NITRENDIPINE", "inchikey": "PVHUJELLJLJGLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3", "smiles": "CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1" }, { "compound_id": 2128190, "pref_name": "SGI-1776", "inchikey": "MHXGEROHKGDZGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22F3N5O/c1-27-9-7-14(8-10-27)12-24-18-5-6-19-25-13-17(28(19)26-18)15-3-2-4-16(11-15)29-20(21,22)23/h2-6,11,13-14H,7-10,12H2,1H3,(H,24,26)", "smiles": "CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1" }, { "compound_id": 2321443, "pref_name": "LECITHIN", "inchikey": "RBAWEGYJSDPEHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20NO8P/c1-11(2,3)4-5-18-20(14,15)19-7-10(17-9-13)6-16-8-12/h8-10H,4-7H2,1-3H3", "smiles": "C[N+](C)(C)CCOP(=O)([O-])OCC(COC=O)OC=O" }, { "compound_id": 2125869, "pref_name": "ATOMOXETINE", "inchikey": "VHGCDTVCOLNTBX-QGZVFWFLSA-N", "inchi": "InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1", "smiles": "CNCC[C@@H](Oc1ccccc1C)c1ccccc1" }, { "compound_id": 2124688, "pref_name": "MIRTAZAPINE", "inchikey": "RONZAEMNMFQXRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3", "smiles": "CN1CCN2c3ncccc3Cc3ccccc3C2C1" }, { "compound_id": 2322214, "pref_name": "RAD-140", "inchikey": "XMBUPPIEVAFYHO-KPZWWZAWSA-N", "inchi": "InChI=1S/C20H16ClN5O2/c1-11-16(8-7-15(10-23)17(11)21)24-18(12(2)27)20-26-25-19(28-20)14-5-3-13(9-22)4-6-14/h3-8,12,18,24,27H,1-2H3/t12-,18+/m0/s1", "smiles": "Cc1c(N[C@@H](c2nnc(-c3ccc(C#N)cc3)o2)[C@H](C)O)ccc(C#N)c1Cl" }, { "compound_id": 2126361, "pref_name": "CX516", "inchikey": "ANDGGVOPIJEHOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N3O/c18-14(17-8-2-1-3-9-17)11-4-5-12-13(10-11)16-7-6-15-12/h4-7,10H,1-3,8-9H2", "smiles": "O=C(c1ccc2nccnc2c1)N1CCCCC1" }, { "compound_id": 2124537, "pref_name": "MAFENIDE ACETATE", "inchikey": "UILOTUUZKGTYFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2O2S.C2H4O2/c8-5-6-1-3-7(4-2-6)12(9,10)11;1-2(3)4/h1-4H,5,8H2,(H2,9,10,11);1H3,(H,3,4)", "smiles": "CC(=O)O.NCc1ccc(S(N)(=O)=O)cc1" }, { "compound_id": 2125066, "pref_name": "PROCHLORPERAZINE", "inchikey": "WIKYUJGCLQQFNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3", "smiles": "CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1" }, { "compound_id": 2127260, "pref_name": "LUMIRACOXIB", "inchikey": "KHPKQFYUPIUARC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)", "smiles": "Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1" }, { "compound_id": 2323961, "pref_name": "AVACOPAN", "inchikey": "PUKBOVABABRILL-YZNIXAGQSA-N", "inchi": "InChI=1S/C33H35F4N3O2/c1-20-12-15-25(19-27(20)33(35,36)37)39-31(41)26-10-6-18-40(32(42)29-21(2)7-5-11-28(29)34)30(26)22-13-16-24(17-14-22)38-23-8-3-4-9-23/h5,7,11-17,19,23,26,30,38H,3-4,6,8-10,18H2,1-2H3,(H,39,41)/t26-,30-/m0/s1", "smiles": "Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)[C@H]2c2ccc(NC3CCCC3)cc2)cc1C(F)(F)F" }, { "compound_id": 2324586, "pref_name": "CHIGLITAZAR", "inchikey": "QNLWMPLUWMWDMQ-YTTGMZPUSA-N", "inchi": "InChI=1S/C36H29FN2O4/c37-26-17-15-25(16-18-26)35(40)30-9-1-4-10-31(30)38-32(36(41)42)23-24-13-19-27(20-14-24)43-22-21-39-33-11-5-2-7-28(33)29-8-3-6-12-34(29)39/h1-20,32,38H,21-23H2,(H,41,42)/t32-/m0/s1", "smiles": "O=C(c1ccc(F)cc1)c1ccccc1N[C@@H](Cc1ccc(OCCn2c3ccccc3c3ccccc32)cc1)C(=O)O" }, { "compound_id": 2319357, "pref_name": "TRIDECANOATE", "inchikey": "SZHOJFHSIKHZHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)", "smiles": "CCCCCCCCCCCCC(=O)O" }, { "compound_id": 2127007, "pref_name": "INCYCLINIDE", "inchikey": "ZXFCRFYULUUSDW-OWXODZSWSA-N", "inchi": "InChI=1S/C19H17NO7/c20-18(26)14-11(22)6-9-5-8-4-7-2-1-3-10(21)12(7)15(23)13(8)16(24)19(9,27)17(14)25/h1-3,8-9,21-22,24,27H,4-6H2,(H2,20,26)/t8-,9-,19-/m0/s1", "smiles": "NC(=O)C1=C(O)C[C@@H]2C[C@@H]3Cc4cccc(O)c4C(=O)C3=C(O)[C@]2(O)C1=O" }, { "compound_id": 2125056, "pref_name": "PRILOCAINE HYDROCHLORIDE", "inchikey": "BJPJNTKRKALCPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20N2O.ClH/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2;/h5-8,11,14H,4,9H2,1-3H3,(H,15,16);1H", "smiles": "CCCNC(C)C(=O)Nc1ccccc1C.Cl" }, { "compound_id": 2124693, "pref_name": "MIVACURIUM CHLORIDE", "inchikey": "WMSYWJSZGVOIJW-ONUALHDOSA-L", "inchi": "InChI=1S/C58H80N2O14.2ClH/c1-59(25-21-41-35-47(63-3)49(65-5)37-43(41)45(59)29-39-31-51(67-7)57(71-11)52(32-39)68-8)23-17-27-73-55(61)19-15-13-14-16-20-56(62)74-28-18-24-60(2)26-22-42-36-48(64-4)50(66-6)38-44(42)46(60)30-40-33-53(69-9)58(72-12)54(34-40)70-10;;/h13-14,31-38,45-46H,15-30H2,1-12H3;2*1H/q+2;;/p-2/b14-13+;;/t45-,46-,59?,60?;;/m1../s1", "smiles": "COc1cc2c(cc1OC)[C@@H](Cc1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2.[Cl-].[Cl-]" }, { "compound_id": 2318906, "pref_name": "RETASPIMYCIN", "inchikey": "OAKGNIRUXAZDQF-TXHRRWQRSA-N", "inchi": "InChI=1S/C31H45N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1", "smiles": "C=CCNc1c(O)cc2c(O)c1C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\\C=C(/C)C(=O)N2" }, { "compound_id": 2127846, "pref_name": "PIPERAQUINE PHOSPHATE", "inchikey": "KATNPMSTHHZOTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H32Cl2N6.H3O4P/c30-22-2-4-24-26(20-22)32-8-6-28(24)36-16-12-34(13-17-36)10-1-11-35-14-18-37(19-15-35)29-7-9-33-27-21-23(31)3-5-25(27)29;1-5(2,3)4/h2-9,20-21H,1,10-19H2;(H3,1,2,3,4)", "smiles": "Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1.O=P(O)(O)O" }, { "compound_id": 2127264, "pref_name": "LURBINECTEDIN", "inchikey": "YDDMIZRDDREKEP-HWTBNCOESA-N", "inchi": "InChI=1S/C41H44N4O10S/c1-17-11-20-12-25-39(48)45-26-14-52-40(49)41(38-22(9-10-42-41)23-13-21(50-5)7-8-24(23)43-38)15-56-37(31(45)30(44(25)4)27(20)32(47)33(17)51-6)29-28(26)36-35(53-16-54-36)18(2)34(29)55-19(3)46/h7-8,11,13,25-26,30-31,37,39,42-43,47-48H,9-10,12,14-16H2,1-6H3/t25-,26-,30+,31+,37+,39-,41+/m0/s1", "smiles": "COc1ccc2[nH]c3c(c2c1)CCN[C@]31CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H](O)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@H]([C@H]21)N3C)OCO4" }, { "compound_id": 2128737, "pref_name": "ZOSUQUIDAR", "inchikey": "IHOVFYSQUDPMCN-DBEBIPAYSA-N", "inchi": "InChI=1S/C32H31F2N3O2/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27/h1-14,21,29-31,38H,15-20H2/t21-,29-,30+,31-/m1/s1", "smiles": "O[C@@H](COc1cccc2ncccc12)CN1CCN([C@@H]2c3ccccc3[C@@H]3[C@H](c4ccccc42)C3(F)F)CC1" }, { "compound_id": 2320218, "pref_name": "FADOLMIDINE HYDROCHLORIDE", "inchikey": "OYKZVKWXOWICFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O.ClH/c16-12-4-3-9-1-2-10(13(9)6-12)5-11-7-14-8-15-11;/h3-4,6-8,10,16H,1-2,5H2,(H,14,15);1H", "smiles": "Cl.Oc1ccc2c(c1)C(Cc1c[nH]cn1)CC2" }, { "compound_id": 2124700, "pref_name": "MONOCTANOIN", "inchikey": "JFUMHQVCWWFATH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H36O5.C13H26O4.C11H22O4/c1-3-5-7-9-11-13-18(21)23-16-17(15-20)24-19(22)14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-13(16)17-11-12(15)10-14;1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h17,20H,3-16H2,1-2H3;12,14-15H,2-11H2,1H3;10,12-13H,2-9H2,1H3", "smiles": "CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC.CCCCCCCC(=O)OCC(O)CO.CCCCCCCCCC(=O)OCC(O)CO" }, { "compound_id": 2320944, "pref_name": "LUMEFANTRINE", "inchikey": "DYLGFOYVTXJFJP-MYYYXRDXSA-N", "inchi": "InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3/b25-15-", "smiles": "CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1" }, { "compound_id": 2126105, "pref_name": "CABOZANTINIB", "inchikey": "ONIQOQHATWINJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34)", "smiles": "COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC" }, { "compound_id": 2324783, "pref_name": "LB80380", "inchikey": "JLKJXDOWBVVABZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H34N5O8P/c1-20(2,3)17(28)31-12-34-36(30,35-13-32-18(29)21(4,5)6)14-33-22(7-8-22)10-27-11-25-15-9-24-19(23)26-16(15)27/h9,11H,7-8,10,12-14H2,1-6H3,(H2,23,24,26)", "smiles": "CC(C)(C)C(=O)OCOP(=O)(COC1(Cn2cnc3cnc(N)nc32)CC1)OCOC(=O)C(C)(C)C" }, { "compound_id": 2126363, "pref_name": "CXA-10", "inchikey": "WRADPCFZZWXOTI-BMRADRMJSA-N", "inchi": "InChI=1S/C18H33NO4/c1-2-3-4-5-8-11-14-17(19(22)23)15-12-9-6-7-10-13-16-18(20)21/h15H,2-14,16H2,1H3,(H,20,21)/b17-15+", "smiles": "CCCCCCCC/C(=C\\CCCCCCCC(=O)O)[N+](=O)[O-]" }, { "compound_id": 2320835, "pref_name": "RONICICLIB", "inchikey": "UELYDGOOJPRWGF-MFOHZAOFSA-N", "inchi": "InChI=1S/C18H21F3N4O3S/c1-10(26)11(2)28-16-15(18(19,20)21)9-23-17(25-16)24-12-3-5-13(6-4-12)29(22,27)14-7-8-14/h3-6,9-11,14,22,26H,7-8H2,1-2H3,(H,23,24,25)/t10-,11-,29?/m1/s1", "smiles": "C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(=N)(=O)C3CC3)cc2)ncc1C(F)(F)F" }, { "compound_id": 2320620, "pref_name": "PILARALISIB", "inchikey": "QINPEPAQOBZPOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25ClN6O4S/c1-25(2,27)24(33)28-15-7-6-8-17(13-15)37(34,35)32-23-22(29-19-9-4-5-10-20(19)30-23)31-21-14-16(36-3)11-12-18(21)26/h4-14H,27H2,1-3H3,(H,28,33)(H,29,31)(H,30,32)", "smiles": "COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c1" }, { "compound_id": 2126713, "pref_name": "FIALURIDINE", "inchikey": "IPVFGAYTKQKGBM-BYPJNBLXSA-N", "inchi": "InChI=1S/C9H10FIN2O5/c10-5-6(15)4(2-14)18-8(5)13-1-3(11)7(16)12-9(13)17/h1,4-6,8,14-15H,2H2,(H,12,16,17)/t4-,5+,6-,8-/m1/s1", "smiles": "O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)cc1I" }, { "compound_id": 2125534, "pref_name": "TRIMETHOBENZAMIDE HYDROCHLORIDE", "inchikey": "WIIZEEPFHXAUND-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28N2O5.ClH/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4;/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24);1H", "smiles": "COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC.Cl" }, { "compound_id": 2137703, "pref_name": "5'-HYDROXY-PIROXICAM", "inchikey": "CCKOORANQAQKKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N3O5S/c1-18-13(15(21)17-12-7-6-9(19)8-16-12)14(20)10-4-2-3-5-11(10)24(18,22)23/h2-8,19-20H,1H3,(H,16,17,21)", "smiles": "CN1C(C(=O)Nc2ccc(O)cn2)=C(O)c2ccccc2S1(=O)=O" }, { "compound_id": 2318811, "pref_name": "CIAFTALAN", "inchikey": "IEQIEDJGQAUEQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H18N8/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25/h1-16H,(H2,33,34,35,36,37,38,39,40)", "smiles": "c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21" }, { "compound_id": 2127919, "pref_name": "PROCATEROL HYDROCHLORIDE", "inchikey": "AEQDBKHAAWUCMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22N2O3.ClH/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15;/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20);1H", "smiles": "CCC(NC(C)C)C(O)c1ccc(O)c2nc(O)ccc12.Cl" }, { "compound_id": 2127408, "pref_name": "MK-7622", "inchikey": "JUVQLZBJFOGEEO-GOTSBHOMSA-N", "inchi": "InChI=1S/C25H25N3O2/c1-16-10-11-17(14-26-16)12-18-13-21-24(20-7-3-2-6-19(18)20)27-15-28(25(21)30)22-8-4-5-9-23(22)29/h2-3,6-7,10-11,13-15,22-23,29H,4-5,8-9,12H2,1H3/t22-,23-/m0/s1", "smiles": "Cc1ccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3ccccc23)cn1" }, { "compound_id": 2321295, "pref_name": "EDICOTINIB", "inchikey": "BNVPFDRNGHMRJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H35N5O2/c1-25(2)11-9-17(10-12-25)22-21(32-24(33)23-29-16-19(15-28)30-23)8-7-20(31-22)18-13-26(3,4)34-27(5,6)14-18/h7-9,16,18H,10-14H2,1-6H3,(H,29,30)(H,32,33)", "smiles": "CC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(C)C3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1" }, { "compound_id": 2123863, "pref_name": "ERTUGLIFLOZIN", "inchikey": "MCIACXAZCBVDEE-CUUWFGFTSA-N", "inchi": "InChI=1S/C22H25ClO7/c1-2-28-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)23)22-20(27)18(25)19(26)21(11-24,30-22)12-29-22/h3-8,10,18-20,24-27H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22-/m0/s1", "smiles": "CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1" }, { "compound_id": 2319265, "pref_name": "SEL-120", "inchikey": "GQXLWUCQESKBSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18Br2N4.ClH/c1-9-11(16)12(17)10-3-2-6-21-14(10)13(9)19-15(21)20-7-4-18-5-8-20;/h18H,2-8H2,1H3;1H", "smiles": "Cc1c(Br)c(Br)c2c3c1nc(N1CCNCC1)n3CCC2.Cl" }, { "compound_id": 2124869, "pref_name": "OXYPHENCYCLIMINE HYDROCHLORIDE", "inchikey": "WXAYTPABEADAAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28N2O3.ClH/c1-22-14-8-13-21-18(22)15-25-19(23)20(24,16-9-4-2-5-10-16)17-11-6-3-7-12-17;/h2,4-5,9-10,17,24H,3,6-8,11-15H2,1H3;1H", "smiles": "CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1.Cl" }, { "compound_id": 2124721, "pref_name": "NALBUPHINE HYDROCHLORIDE", "inchikey": "YZLZPSJXMWGIFH-BCXQGASESA-N", "inchi": "InChI=1S/C21H27NO4.ClH/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12;/h4-5,12,15-16,19,23-25H,1-3,6-11H2;1H/t15-,16+,19-,20-,21+;/m0./s1", "smiles": "Cl.Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314" }, { "compound_id": 2128271, "pref_name": "SPIRADOLINE", "inchikey": "NYKCGQQJNVPOLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30Cl2N2O2/c1-25(21(27)14-16-5-6-17(23)18(24)13-16)19-7-9-22(8-4-12-28-22)15-20(19)26-10-2-3-11-26/h5-6,13,19-20H,2-4,7-12,14-15H2,1H3", "smiles": "CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCC2(CCCO2)CC1N1CCCC1" }, { "compound_id": 2123725, "pref_name": "DIPIVEFRIN HYDROCHLORIDE", "inchikey": "VKFAUCPBMAGVRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H29NO5.ClH/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6;/h8-10,13,20-21H,11H2,1-7H3;1H", "smiles": "CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1.Cl" }, { "compound_id": 2124573, "pref_name": "MEFLOQUINE HYDROCHLORIDE", "inchikey": "WESWYMRNZNDGBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16F6N2O.ClH/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11;/h3-5,8,12,15,24,26H,1-2,6-7H2;1H", "smiles": "Cl.OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1" }, { "compound_id": 2125706, "pref_name": "AFEGOSTAT TARTRATE", "inchikey": "ULBPPCHRAVUQMC-RWOHWRPJSA-N", "inchi": "InChI=1S/C6H13NO3.C4H6O6/c8-3-4-1-7-2-5(9)6(4)10;5-1(3(7)8)2(6)4(9)10/h4-10H,1-3H2;1-2,5-6H,(H,7,8)(H,9,10)/t4-,5-,6-;/m1./s1", "smiles": "O=C(O)C(O)C(O)C(=O)O.OC[C@H]1CNC[C@@H](O)[C@@H]1O" }, { "compound_id": 2125704, "pref_name": "AFABICIN", "inchikey": "HFYMDQMXVPJNTH-VQHVLOKHSA-N", "inchi": "InChI=1S/C23H24N3O7P/c1-15-18-5-3-4-6-19(18)33-20(15)13-25(2)21(27)9-7-16-11-17-8-10-22(28)26(23(17)24-12-16)14-32-34(29,30)31/h3-7,9,11-12H,8,10,13-14H2,1-2H3,(H2,29,30,31)/b9-7+", "smiles": "Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3COP(=O)(O)O)oc2ccccc12" }, { "compound_id": 2319145, "pref_name": "ASPARTYL-ALANYL-DIKETOPIPERAZINE", "inchikey": "RVLCUCVJZVRNDC-IMJSIDKUSA-N", "inchi": "InChI=1S/C7H10N2O4/c1-3-6(12)9-4(2-5(10)11)7(13)8-3/h3-4H,2H2,1H3,(H,8,13)(H,9,12)(H,10,11)/t3-,4-/m0/s1", "smiles": "C[C@@H]1NC(=O)[C@H](CC(=O)O)NC1=O" }, { "compound_id": 2319254, "pref_name": "VILANTEROL TRIFENATATE", "inchikey": "KLOLZALDXGTNQE-JIDHJSLPSA-N", "inchi": "InChI=1S/C24H33Cl2NO5.C20H16O2/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28;21-19(22)20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h5-9,14,24,27-30H,1-4,10-13,15-17H2;1-15H,(H,21,22)/t24-;/m0./s1", "smiles": "O=C(O)C(c1ccccc1)(c1ccccc1)c1ccccc1.OCc1cc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O" }, { "compound_id": 2127449, "pref_name": "MOXONIDINE", "inchikey": "WPNJAUFVNXKLIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12ClN5O/c1-5-13-7(10)6(8(14-5)16-2)15-9-11-3-4-12-9/h3-4H2,1-2H3,(H2,11,12,15)", "smiles": "COc1nc(C)nc(Cl)c1NC1=NCCN1" }, { "compound_id": 2123347, "pref_name": "CEFAZOLIN SODIUM", "inchikey": "FLKYBGKDCCEQQM-WYUVZMMLSA-M", "inchi": "InChI=1S/C14H14N8O4S3.Na/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21;/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26);/q;+1/p-1/t9-,12-;/m1./s1", "smiles": "Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1.[Na+]" }, { "compound_id": 2138124, "pref_name": "M-VII", "inchikey": "SSXBEFGDCZWVOY-PCJCHHJWSA-N", "inchi": "InChI=1S/C44H69NO14/c1-24-16-29-20-30-34(56-23-29)13-15-57-43(30,51)22-33(47)27(4)38(25(2)18-28-11-12-32(46)35(21-28)53-5)58-42(50)31-10-8-9-14-45(31)41(49)40(48)44(52)26(3)19-37(55-7)39(59-44)36(17-24)54-6/h18,20,24,26-28,30-39,46-47,51-52H,8-17,19,21-23H2,1-7H3/b25-18+/t24-,26+,27+,28-,30-,31-,32+,33-,34?,35+,36-,37-,38+,39+,43?,44+/m0/s1", "smiles": "CO[C@H]1C[C@@H](C)CC2=C[C@H]3C(CCOC3(O)C[C@H](O)[C@@H](C)[C@@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]3(O)O[C@H]1[C@@H](OC)C[C@H]3C)OC2" }, { "compound_id": 2319530, "pref_name": "BEDORADRINE SULFATE", "inchikey": "VPCOODFYDJWLHD-YMZXMBPUSA-N", "inchi": "InChI=1S/2C24H32N2O5.H2O4S/c2*1-26(2)24(30)15-31-21-7-4-16-3-6-20(12-19(16)13-21)25-14-23(29)17-5-8-22(28)18(11-17)9-10-27;1-5(2,3)4/h2*4-5,7-8,11,13,20,23,25,27-29H,3,6,9-10,12,14-15H2,1-2H3;(H2,1,2,3,4)/t2*20-,23-;/m00./s1", "smiles": "CN(C)C(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1ccc(O)c(CCO)c1)CC2.CN(C)C(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1ccc(O)c(CCO)c1)CC2.O=S(=O)(O)O" }, { "compound_id": 2128323, "pref_name": "TAGATOSE", "inchikey": "BJHIKXHVCXFQLS-PQLUHFTBSA-N", "inchi": "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m1/s1", "smiles": "O=C(CO)[C@@H](O)[C@@H](O)[C@H](O)CO" }, { "compound_id": 2123349, "pref_name": "CEFDITOREN PIVOXIL", "inchikey": "AFZFFLVORLEPPO-UVYJNCLZSA-N", "inchi": "InChI=1S/C25H28N6O7S3/c1-12-15(41-10-27-12)7-6-13-8-39-21-17(29-19(32)16(30-36-5)14-9-40-24(26)28-14)20(33)31(21)18(13)22(34)37-11-38-23(35)25(2,3)4/h6-7,9-10,17,21H,8,11H2,1-5H3,(H2,26,28)(H,29,32)/b7-6-,30-16-/t17-,21-/m1/s1", "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\\c3scnc3C)CS[C@H]12)c1csc(N)n1" }, { "compound_id": 2126891, "pref_name": "GTS-21", "inchikey": "RPYWXZCFYPVCNQ-RVDMUPIBSA-N", "inchi": "InChI=1S/C19H20N2O2/c1-22-17-8-7-14(18(12-17)23-2)11-15-5-4-10-21-19(15)16-6-3-9-20-13-16/h3,6-9,11-13H,4-5,10H2,1-2H3/b15-11+", "smiles": "COc1ccc(/C=C2\\CCCN=C2c2cccnc2)c(OC)c1" }, { "compound_id": 2319882, "pref_name": "TRIMEBUTINE 3-THIOCARBAMOYLBENZENESULFONATE", "inchikey": "ACKBGPXURGPUEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H29NO5.C7H7NO3S2/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5;8-7(12)5-2-1-3-6(4-5)13(9,10)11/h8-14H,7,15H2,1-6H3;1-4H,(H2,8,12)(H,9,10,11)", "smiles": "CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C.NC(=S)c1cccc(S(=O)(=O)O)c1" }, { "compound_id": 2323930, "pref_name": "LANIFIBRANOR", "inchikey": "OQDQIFQRNZIEEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15ClN2O4S2/c20-13-4-7-17-12(8-13)9-14(2-1-3-19(23)24)22(17)28(25,26)15-5-6-16-18(10-15)27-11-21-16/h4-11H,1-3H2,(H,23,24)", "smiles": "O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2ncsc2c1" }, { "compound_id": 2124789, "pref_name": "NITROUS OXIDE", "inchikey": "GQPLMRYTRLFLPF-UHFFFAOYSA-N", "inchi": "InChI=1S/N2O/c1-2-3", "smiles": "N#[N+][O-]" }, { "compound_id": 2123618, "pref_name": "DEOXYCHOLIC ACID", "inchikey": "KXGVEGMKQFWNSR-LLQZFEROSA-N", "inchi": "InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1", "smiles": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C" }, { "compound_id": 2126468, "pref_name": "DIETHYLCARBAMAZINE", "inchikey": "ZPCPEPNCVMMAMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22N4/c1-5-9(11-7-3)13-14-10(6-2)12-8-4/h5-8H2,1-4H3,(H,11,13)(H,12,14)", "smiles": "CC/N=C(/CC)NN/C(CC)=N/CC" }, { "compound_id": 2320326, "pref_name": "TETRAXETAN", "inchikey": "WDLRUFUQRNWCPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H28N4O8/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)", "smiles": "O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1" }, { "compound_id": 2124699, "pref_name": "MONOBENZONE", "inchikey": "VYQNWZOUAUKGHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O2/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,14H,10H2", "smiles": "Oc1ccc(OCc2ccccc2)cc1" }, { "compound_id": 2138237, "pref_name": "MONO-DESMETHYL CHLORPHENIRAMINE", "inchikey": "UICFCNIVUDNZSW-AWEZNQCLSA-N", "inchi": "InChI=1S/C15H17ClN2/c1-17-11-9-14(15-4-2-3-10-18-15)12-5-7-13(16)8-6-12/h2-8,10,14,17H,9,11H2,1H3/t14-/m0/s1", "smiles": "CNCC[C@@H](c1ccc(Cl)cc1)c1ccccn1" }, { "compound_id": 2137894, "pref_name": "O-DESMETHYLMETOPROLOL", "inchikey": "CUKXSBOAIJILRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H23NO3/c1-11(2)15-9-13(17)10-18-14-5-3-12(4-6-14)7-8-16/h3-6,11,13,15-17H,7-10H2,1-2H3", "smiles": "CC(C)NCC(O)COc1ccc(CCO)cc1" }, { "compound_id": 2138040, "pref_name": "OXYPHENBUTAZONE-O-GLUCURONIDE METABOLITE", "inchikey": "FZGHZGJYDHOYCK-DTDSBCHDSA-N", "inchi": "InChI=1S/C25H28N2O9/c1-2-3-9-17-22(31)26(14-7-5-4-6-8-14)27(23(17)32)15-10-12-16(13-11-15)35-25-20(30)18(28)19(29)21(36-25)24(33)34/h4-8,10-13,17-21,25,28-30H,2-3,9H2,1H3,(H,33,34)/t17?,18-,19-,20+,21-,25?/m0/s1", "smiles": "CCCCC1C(=O)N(c2ccccc2)N(c2ccc(OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)C1=O" }, { "compound_id": 2321431, "pref_name": "IBERDOMIDE", "inchikey": "IXZOHGPZAQLIBH-NRFANRHFSA-N", "inchi": "InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)/t21-/m0/s1", "smiles": "O=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)C(=O)N1" }, { "compound_id": 2138217, "pref_name": "NORCOTININE", "inchikey": "FXFANIORDKRCCA-QMMMGPOBSA-N", "inchi": "InChI=1S/C9H10N2O/c12-9-4-3-8(11-9)7-2-1-5-10-6-7/h1-2,5-6,8H,3-4H2,(H,11,12)/t8-/m0/s1", "smiles": "O=C1CC[C@@H](c2cccnc2)N1" }, { "compound_id": 2320359, "pref_name": "CLOTIAZEPAM", "inchikey": "CHBRHODLKOZEPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15ClN2OS/c1-3-10-8-12-15(11-6-4-5-7-13(11)17)18-9-14(20)19(2)16(12)21-10/h4-8H,3,9H2,1-2H3", "smiles": "CCc1cc2c(s1)N(C)C(=O)CN=C2c1ccccc1Cl" }, { "compound_id": 2324565, "pref_name": "TOVINONTRINE", "inchikey": "GWGNPYYVGANHRJ-GDBMZVCRSA-N", "inchi": "InChI=1S/C21H26N6O2/c1-14-10-26(13-19-22-5-2-6-23-19)11-16(14)17-12-27-18(21(28)25-17)9-24-20(27)15-3-7-29-8-4-15/h2,5-6,9,12,14-16H,3-4,7-8,10-11,13H2,1H3,(H,25,28)/t14-,16-/m1/s1", "smiles": "C[C@@H]1CN(Cc2ncccn2)C[C@H]1c1cn2c(C3CCOCC3)ncc2c(=O)[nH]1" }, { "compound_id": 2318991, "pref_name": "CILOBRADINE", "inchikey": "OBUFMJDDZTXJPY-NRFANRHFSA-N", "inchi": "InChI=1S/C28H38N2O5/c1-32-24-8-7-20(14-25(24)33-2)9-12-29-11-5-6-21(18-29)19-30-13-10-22-15-26(34-3)27(35-4)16-23(22)17-28(30)31/h7-8,14-16,21H,5-6,9-13,17-19H2,1-4H3/t21-/m0/s1", "smiles": "COc1ccc(CCN2CCC[C@H](CN3CCc4cc(OC)c(OC)cc4CC3=O)C2)cc1OC" }, { "compound_id": 2321705, "pref_name": "CARBENICILLIN PHENYL", "inchikey": "NZDASSHFKWDBBU-KVMCETHSSA-N", "inchi": "InChI=1S/C23H22N2O6S/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29)/t15?,16-,17+,20-/m1/s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O" }, { "compound_id": 2123757, "pref_name": "DOXYCYCLINE", "inchikey": "XQTWDDCIUJNLTR-CVHRZJFOSA-N", "inchi": "InChI=1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H2/t7-,10+,14+,15-,17-,22-;/m0./s1", "smiles": "C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.O" }, { "compound_id": 2124460, "pref_name": "LEVAMISOLE HYDROCHLORIDE", "inchikey": "LAZPBGZRMVRFKY-HNCPQSOCSA-N", "inchi": "InChI=1S/C11H12N2S.ClH/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10;/h1-5,10H,6-8H2;1H/t10-;/m1./s1", "smiles": "Cl.c1ccc([C@H]2CN3CCSC3=N2)cc1" }, { "compound_id": 2321637, "pref_name": "RANIMUSTINE", "inchikey": "AHHFEZNOXOZZQA-ZEBDFXRSSA-N", "inchi": "InChI=1S/C10H18ClN3O7/c1-20-9-8(17)7(16)6(15)5(21-9)4-12-10(18)14(13-19)3-2-11/h5-9,15-17H,2-4H2,1H3,(H,12,18)/t5-,6-,7+,8-,9+/m1/s1", "smiles": "CO[C@H]1O[C@H](CNC(=O)N(CCCl)N=O)[C@@H](O)[C@H](O)[C@H]1O" }, { "compound_id": 2127535, "pref_name": "NICERGOLINE", "inchikey": "YSEXMKHXIOCEJA-FVFQAYNVSA-N", "inchi": "InChI=1S/C24H26BrN3O3/c1-27-13-17-8-21-24(30-3,19-5-4-6-20(27)22(17)19)9-15(12-28(21)2)14-31-23(29)16-7-18(25)11-26-10-16/h4-7,10-11,13,15,21H,8-9,12,14H2,1-3H3/t15-,21-,24+/m1/s1", "smiles": "CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13" }, { "compound_id": 2123751, "pref_name": "DOXACURIUM CHLORIDE", "inchikey": "APADFLLAXHIMFU-UHFFFAOYSA-L", "inchi": "InChI=1S/C56H78N2O16.2ClH/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6;;/h29-34,39-40H,15-28H2,1-14H3;2*1H/q+2;;/p-2", "smiles": "COc1cc(CC2c3c(cc(OC)c(OC)c3OC)CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)c(OC)c3C2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.[Cl-].[Cl-]" }, { "compound_id": 2127945, "pref_name": "PSILOCYBINE", "inchikey": "QVDSEJDULKLHCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)", "smiles": "CN(C)CCc1c[nH]c2cccc(OP(=O)(O)O)c12" }, { "compound_id": 2138113, "pref_name": "3-HYDROXYCHLORPROPAMIDE", "inchikey": "KFZPWGMPVBXMQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13ClN2O4S/c1-2-9(14)12-10(15)13-18(16,17)8-5-3-7(11)4-6-8/h3-6,9,14H,2H2,1H3,(H2,12,13,15)", "smiles": "CCC(O)NC(=O)NS(=O)(=O)c1ccc(Cl)cc1" }, { "compound_id": 2323624, "pref_name": "SODIUM THIOSULFATE", "inchikey": "PODWXQQNRWNDGD-UHFFFAOYSA-L", "inchi": "InChI=1S/2Na.H2O3S2.5H2O/c;;1-5(2,3)4;;;;;/h;;(H2,1,2,3,4);5*1H2/q2*+1;;;;;;/p-2", "smiles": "O.O.O.O.O.O=S([O-])([O-])=S.[Na+].[Na+]" }, { "compound_id": 2320969, "pref_name": "IODOL", "inchikey": "VJOVAKSZILJDBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4HI4N/c5-1-2(6)4(8)9-3(1)7/h9H", "smiles": "Ic1[nH]c(I)c(I)c1I" }, { "compound_id": 2126307, "pref_name": "COLISTIMETHATE", "inchikey": "RRDRHWJDBOGQHN-JWCTVYNTSA-N", "inchi": "InChI=1S/C59H114N16O30S6/c1-9-37(6)12-10-11-13-49(78)75(34-111(103,104)105)48(19-24-64-33-110(100,101)102)58(86)73-47(38(7)76)28-66-40(14-20-60-29-106(88,89)90)51(79)67-44-18-25-65-59(87)50(39(8)77)74-55(83)43(17-23-63-32-109(97,98)99)69-52(80)41(15-21-61-30-107(91,92)93)70-56(84)45(26-35(2)3)72-57(85)46(27-36(4)5)71-54(82)42(68-53(44)81)16-22-62-31-108(94,95)96/h35-48,50,60-64,66,76-77H,9-34H2,1-8H3,(H,65,87)(H,67,79)(H,68,81)(H,69,80)(H,70,84)(H,71,82)(H,72,85)(H,73,86)(H,74,83)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)(H,103,104,105)/t37?,38-,39-,40+,41+,42+,43-,44+,45+,46-,47+,48+,50+/m1/s1", "smiles": "CCC(C)CCCCC(=O)N(CS(=O)(=O)O)[C@@H](CCNCS(=O)(=O)O)C(=O)N[C@@H](CN[C@@H](CCNCS(=O)(=O)O)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCNCS(=O)(=O)O)NC(=O)[C@H](CCNCS(=O)(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS(=O)(=O)O)NC1=O)[C@@H](C)O" }, { "compound_id": 2128684, "pref_name": "VOGLIBOSE", "inchikey": "FZNCGRZWXLXZSZ-CIQUZCHMSA-N", "inchi": "InChI=1S/C10H21NO7/c12-2-5(3-13)11-6-1-10(18,4-14)9(17)8(16)7(6)15/h5-9,11-18H,1-4H2/t6-,7-,8+,9-,10-/m0/s1", "smiles": "OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O" }, { "compound_id": 2321309, "pref_name": "REMOGLIFLOZIN ETABONATE", "inchikey": "UAOCLDQAQNNEAX-ABMICEGHSA-N", "inchi": "InChI=1S/C26H38N2O9/c1-7-33-26(32)34-13-20-21(29)22(30)23(31)25(36-20)37-24-19(16(6)28(27-24)14(2)3)12-17-8-10-18(11-9-17)35-15(4)5/h8-11,14-15,20-23,25,29-31H,7,12-13H2,1-6H3/t20-,21-,22+,23-,25+/m1/s1", "smiles": "CCOC(=O)OC[C@H]1O[C@@H](Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)[C@H](O)[C@@H](O)[C@@H]1O" }, { "compound_id": 2123322, "pref_name": "CARBACHOL", "inchikey": "VPJXQGSRWJZDOB-UHFFFAOYSA-O", "inchi": "InChI=1S/C6H14N2O2/c1-8(2,3)4-5-10-6(7)9/h4-5H2,1-3H3,(H-,7,9)/p+1", "smiles": "C[N+](C)(C)CCOC(N)=O" }, { "compound_id": 2125446, "pref_name": "THIETHYLPERAZINE MALATE", "inchikey": "TZWRZMNGFHAGHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H29N3S2.C4H6O5/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24;5-2(4(8)9)1-3(6)7/h4-5,7-10,17H,3,6,11-16H2,1-2H3;2,5H,1H2,(H,6,7)(H,8,9)", "smiles": "CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2.O=C(O)CC(O)C(=O)O" }, { "compound_id": 2124994, "pref_name": "PIRBUTEROL ACETATE", "inchikey": "QSXMZJGGEWYVCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N2O3.C2H4O2/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8;1-2(3)4/h4-5,11,13,15-17H,6-7H2,1-3H3;1H3,(H,3,4)", "smiles": "CC(=O)O.CC(C)(C)NCC(O)c1ccc(O)c(CO)n1" }, { "compound_id": 2128544, "pref_name": "TRIFLUSAL", "inchikey": "RMWVZGDJPAKBDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7F3O4/c1-5(14)17-8-4-6(10(11,12)13)2-3-7(8)9(15)16/h2-4H,1H3,(H,15,16)", "smiles": "CC(=O)Oc1cc(C(F)(F)F)ccc1C(=O)O" }, { "compound_id": 2320279, "pref_name": "ISEGANAN", "inchikey": "GUCYBPFJNGVFEB-XELKFLSISA-N", "inchi": "InChI=1S/C78H126N30O18S4/c1-39(2)28-49(99-57(111)32-93-56(110)31-94-63(115)45(79)16-10-24-89-75(81)82)66(118)103-53-36-128-130-38-55(72(124)107-60(40(3)4)73(125)96-34-58(112)97-46(62(80)114)17-11-25-90-76(83)84)106-74(126)61(41(5)6)108-71(123)54-37-129-127-35-52(104-68(120)51(102-70(53)122)30-43-20-22-44(109)23-21-43)69(121)100-47(18-12-26-91-77(85)86)64(116)95-33-59(113)98-48(19-13-27-92-78(87)88)65(117)101-50(67(119)105-54)29-42-14-8-7-9-15-42/h7-9,14-15,20-23,39-41,45-55,60-61,109H,10-13,16-19,24-38,79H2,1-6H3,(H2,80,114)(H,93,110)(H,94,115)(H,95,116)(H,96,125)(H,97,112)(H,98,113)(H,99,111)(H,100,121)(H,101,117)(H,102,122)(H,103,118)(H,104,120)(H,105,119)(H,106,126)(H,107,124)(H,108,123)(H4,81,82,89)(H4,83,84,90)(H4,85,86,91)(H4,87,88,92)/t45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,60-,61-/m0/s1", "smiles": "CC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2" }, { "compound_id": 2126396, "pref_name": "DAPOXETINE HYDROCHLORIDE", "inchikey": "IHWDIQRWYNMKFM-BDQAORGHSA-N", "inchi": "InChI=1S/C21H23NO.ClH/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21;/h3-14,20H,15-16H2,1-2H3;1H/t20-;/m0./s1", "smiles": "CN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1.Cl" }, { "compound_id": 2324491, "pref_name": "TEMUTERKIB", "inchikey": "JNPRPMBJODOFEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27N7O2S/c1-22(2)19-15(20(30)29(22)9-8-28-10-12-31-13-11-28)14-17(32-19)16-4-6-23-21(25-16)26-18-5-7-24-27(18)3/h4-7,14H,8-13H2,1-3H3,(H,23,25,26)", "smiles": "Cn1nccc1Nc1nccc(-c2cc3c(s2)C(C)(C)N(CCN2CCOCC2)C3=O)n1" }, { "compound_id": 2128339, "pref_name": "TALABOSTAT MESYLATE", "inchikey": "OXYYOEIGQRXGPI-WSZWBAFRSA-N", "inchi": "InChI=1S/C9H19BN2O3.CH4O3S/c1-6(2)8(11)9(13)12-5-3-4-7(12)10(14)15;1-5(2,3)4/h6-8,14-15H,3-5,11H2,1-2H3;1H3,(H,2,3,4)/t7-,8-;/m0./s1", "smiles": "CC(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O.CS(=O)(=O)O" }, { "compound_id": 2127681, "pref_name": "PALONOSETRON", "inchikey": "CPZBLNMUGSZIPR-NVXWUHKLSA-N", "inchi": "InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17-/m1/s1", "smiles": "O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2" }, { "compound_id": 2322321, "pref_name": "ENCALERET", "inchikey": "UNFHDRVFEQPUEL-DENIHFKCSA-N", "inchi": "InChI=1S/C29H33ClFNO4/c1-18-13-21(10-11-23(18)28(34)35)25-8-6-5-7-24(25)19(2)36-17-22(33)16-32-29(3,4)15-20-9-12-26(30)27(31)14-20/h5-14,19,22,32-33H,15-17H2,1-4H3,(H,34,35)/t19-,22-/m1/s1", "smiles": "Cc1cc(-c2ccccc2[C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc(Cl)c(F)c2)ccc1C(=O)O" }, { "compound_id": 2323917, "pref_name": "METHYLDOPATE", "inchikey": "SVEBYYWCXTVYCR-LBPRGKRZSA-N", "inchi": "InChI=1S/C12H17NO4/c1-3-17-11(16)12(2,13)7-8-4-5-9(14)10(15)6-8/h4-6,14-15H,3,7,13H2,1-2H3/t12-/m0/s1", "smiles": "CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1" }, { "compound_id": 2126961, "pref_name": "ICARITIN", "inchikey": "TUUXBSASAQJECY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20O6/c1-11(2)4-9-14-15(22)10-16(23)17-18(24)19(25)20(27-21(14)17)12-5-7-13(26-3)8-6-12/h4-8,10,22-23,25H,9H2,1-3H3", "smiles": "COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O)cc1" }, { "compound_id": 2318978, "pref_name": "BUTALBITAL", "inchikey": "UZVHFVZFNXBMQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)", "smiles": "C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O" }, { "compound_id": 2128462, "pref_name": "TICLOPIDINE", "inchikey": "PHWBOXQYWZNQIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2", "smiles": "Clc1ccccc1CN1CCc2sccc2C1" }, { "compound_id": 2123885, "pref_name": "ESTRADIOL ACETATE", "inchikey": "QAHOQNJVHDHYRN-SLHNCBLASA-N", "inchi": "InChI=1S/C20H26O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1", "smiles": "CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C" }, { "compound_id": 2324419, "pref_name": "PRIDOPIDINE", "inchikey": "YGKUEOZJFIXDGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23NO2S/c1-3-9-16-10-7-13(8-11-16)14-5-4-6-15(12-14)19(2,17)18/h4-6,12-13H,3,7-11H2,1-2H3", "smiles": "CCCN1CCC(c2cccc(S(C)(=O)=O)c2)CC1" }, { "compound_id": 2321043, "pref_name": "SPECTINOMYCIN", "inchikey": "UNFWWIHTNXNPBV-WXKVUWSESA-N", "inchi": "InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1", "smiles": "CN[C@H]1[C@@H](O)[C@@H](NC)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12" }, { "compound_id": 2124571, "pref_name": "MEDRYSONE", "inchikey": "GZENKSODFLBBHQ-ILSZZQPISA-N", "inchi": "InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1", "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C" }, { "compound_id": 2320536, "pref_name": "PERPHENAZINE 4-AMINOBUTYRATE", "inchikey": "BABFYCSPNDKXRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H33ClN4O2S/c26-20-8-9-24-22(19-20)30(21-5-1-2-6-23(21)33-24)12-4-11-28-13-15-29(16-14-28)17-18-32-25(31)7-3-10-27/h1-2,5-6,8-9,19H,3-4,7,10-18,27H2", "smiles": "NCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1" }, { "compound_id": 2322052, "pref_name": "AMIBEGRON", "inchikey": "RDJQCOBTKKAQAH-FPOVZHCZSA-N", "inchi": "InChI=1S/C22H26ClNO4/c1-2-27-22(26)14-28-20-9-7-15-6-8-19(11-17(15)12-20)24-13-21(25)16-4-3-5-18(23)10-16/h3-5,7,9-10,12,19,21,24-25H,2,6,8,11,13-14H2,1H3/t19-,21-/m0/s1", "smiles": "CCOC(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1cccc(Cl)c1)CC2" }, { "compound_id": 2320043, "pref_name": "ELZASONAN", "inchikey": "LHYMPSWMHXUWSK-STZFKDTASA-N", "inchi": "InChI=1S/C22H23Cl2N3OS/c1-25-8-10-26(11-9-25)20-5-3-2-4-16(20)14-21-22(28)27(12-13-29-21)17-6-7-18(23)19(24)15-17/h2-7,14-15H,8-13H2,1H3/b21-14-", "smiles": "CN1CCN(c2ccccc2/C=C2\\SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1" }, { "compound_id": 2124872, "pref_name": "OXYTETRACYCLINE CALCIUM", "inchikey": "KIPLYOUQVMMOHB-MXWBXKMOSA-L", "inchi": "InChI=1S/2C22H24N2O9.Ca/c2*1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;/h2*4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31);/q;;+2/p-2/t2*12-,13-,14+,17+,21-,22+;/m11./s1", "smiles": "CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.[Ca+2]" }, { "compound_id": 2128563, "pref_name": "TROSPIUM", "inchikey": "OYYDSUSKLWTMMQ-JKHIJQBDSA-N", "inchi": "InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23+", "smiles": "O=C(O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1" }, { "compound_id": 2137832, "pref_name": "5-(3,4-DIHYDROXY-1,5-CYCLOHEXADIENE-1-YL)-5-PHENYLDANTOIN", "inchikey": "FEEKFEKCXIDMIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N2O4/c18-11-7-6-10(8-12(11)19)15(9-4-2-1-3-5-9)13(20)16-14(21)17-15/h1-8,11-12,18-19H,(H2,16,17,20,21)", "smiles": "O=C1NC(=O)C(C2=CC(O)C(O)C=C2)(c2ccccc2)N1" }, { "compound_id": 2137823, "pref_name": "(4S)-4-AMINO-5-((2R)-1-(CARBOXYMETHYLAMINO)-3-((3-(CARBOXYMETHYLENE)-1-(2-CYCLOPROPYL-1-(2-FLUOROPHENYL)-2-OXOETHYL)PIPERIDIN-4-YL)DISULFANYL)-1-OXOPROPAN-2-YLAMINO)-5-OXOPENTANOIC ACID", "inchikey": "INNZXMKKMOQIEU-PFJWJQAKSA-N", "inchi": "InChI=1S/C28H35FN4O9S2/c29-18-4-2-1-3-17(18)25(26(40)15-5-6-15)33-10-9-21(16(13-33)11-23(36)37)44-43-14-20(28(42)31-12-24(38)39)32-27(41)19(30)7-8-22(34)35/h1-4,11,15,19-21,25H,5-10,12-14,30H2,(H,31,42)(H,32,41)(H,34,35)(H,36,37)(H,38,39)/b16-11-/t19-,20-,21?,25?/m0/s1", "smiles": "N[C@@H](CCC(=O)O)C(=O)N[C@@H](CSSC1CCN(C(C(=O)C2CC2)c2ccccc2F)C/C1=C/C(=O)O)C(=O)NCC(=O)O" }, { "compound_id": 2126920, "pref_name": "HKI-357", "inchikey": "NERXPXBELDBEPZ-RMKNXTFCSA-N", "inchi": "InChI=1S/C31H29ClFN5O3/c1-4-40-29-16-26-24(15-27(29)37-30(39)9-6-12-38(2)3)31(21(17-34)18-35-26)36-23-10-11-28(25(32)14-23)41-19-20-7-5-8-22(33)13-20/h5-11,13-16,18H,4,12,19H2,1-3H3,(H,35,36)(H,37,39)/b9-6+", "smiles": "CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C" }, { "compound_id": 2125989, "pref_name": "BIMOSIAMOSE", "inchikey": "RYWCQJDEHXJHRI-XJMXIVSISA-N", "inchi": "InChI=1S/C46H54O16/c47-23-35-39(53)41(55)43(57)45(61-35)59-33-15-13-25(19-31(33)29-11-5-9-27(17-29)21-37(49)50)7-3-1-2-4-8-26-14-16-34(60-46-44(58)42(56)40(54)36(24-48)62-46)32(20-26)30-12-6-10-28(18-30)22-38(51)52/h5-6,9-20,35-36,39-48,53-58H,1-4,7-8,21-24H2,(H,49,50)(H,51,52)/t35-,36-,39-,40-,41+,42+,43+,44+,45+,46+/m1/s1", "smiles": "O=C(O)Cc1cccc(-c2cc(CCCCCCc3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(-c4cccc(CC(=O)O)c4)c3)ccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1" }, { "compound_id": 2318601, "pref_name": "SOFINICLINE", "inchikey": "MBQYQLWSBRANKQ-IMTBSYHQSA-N", "inchi": "InChI=1S/C10H11Cl2N3/c11-8-1-7(3-14-10(8)12)15-4-6-2-13-9(6)5-15/h1,3,6,9,13H,2,4-5H2/t6-,9+/m0/s1", "smiles": "Clc1cc(N2C[C@@H]3CN[C@@H]3C2)cnc1Cl" }, { "compound_id": 2324060, "pref_name": "ISOPENTYL 2-CYANOACRYLATE", "inchikey": "GASDVTHQNCFANM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO2/c1-7(2)4-5-12-9(11)8(3)6-10/h7H,3-5H2,1-2H3", "smiles": "C=C(C#N)C(=O)OCCC(C)C" }, { "compound_id": 2319367, "pref_name": "SPERGUALIN", "inchikey": "NXLUTEDAEFXMQR-BJKOFHAPSA-N", "inchi": "InChI=1S/C31H24ClF6N3O2/c32-22-7-5-18(6-8-22)13-24-17-23(40-28(42)26-9-11-39-27-4-2-1-3-25(26)27)10-12-41(24)29(43)19-14-20(30(33,34)35)16-21(15-19)31(36,37)38/h1-9,11,14-16,23-24H,10,12-13,17H2,(H,40,42)/t23-,24+/m0/s1", "smiles": "O=C(N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(Cl)cc2)C1)c1ccnc2ccccc12" }, { "compound_id": 2321724, "pref_name": "SCYLLITOL", "inchikey": "CDAISMWEOUEBRE-CDRYSYESSA-N", "inchi": "InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6-", "smiles": "O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O" }, { "compound_id": 2125297, "pref_name": "SPIRONOLACTONE", "inchikey": "LXMSZDCAJNLERA-ZHYRCANASA-N", "inchi": "InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1", "smiles": "CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]21" }, { "compound_id": 2127537, "pref_name": "NICORANDIL", "inchikey": "LBHIOVVIQHSOQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9N3O4/c12-8(7-2-1-3-9-6-7)10-4-5-15-11(13)14/h1-3,6H,4-5H2,(H,10,12)", "smiles": "O=C(NCCO[N+](=O)[O-])c1cccnc1" }, { "compound_id": 2125849, "pref_name": "ARZOXIFENE", "inchikey": "MCGDSOGUHLTADD-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H29NO4S/c1-31-22-8-5-20(6-9-22)28-27(25-14-7-21(30)19-26(25)34-28)33-24-12-10-23(11-13-24)32-18-17-29-15-3-2-4-16-29/h5-14,19,30H,2-4,15-18H2,1H3", "smiles": "COc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1" }, { "compound_id": 2125097, "pref_name": "PYRAZINAMIDE", "inchikey": "IPEHBUMCGVEMRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)", "smiles": "NC(=O)c1cnccn1" }, { "compound_id": 2128681, "pref_name": "VOCLOSPORIN", "inchikey": "BICRTLVBTLFLRD-JDCIFRKPSA-N", "inchi": "InChI=1S/C63H111N11O12/c1-25-27-28-29-41(15)53(76)52-57(80)66-44(26-2)59(82)68(18)34-49(75)69(19)45(30-35(3)4)56(79)67-50(39(11)12)62(85)70(20)46(31-36(5)6)55(78)64-42(16)54(77)65-43(17)58(81)71(21)47(32-37(7)8)60(83)72(22)48(33-38(9)10)61(84)73(23)51(40(13)14)63(86)74(52)24/h25,27-28,35-48,50-53,76H,1,26,29-34H2,2-24H3,(H,64,78)(H,65,77)(H,66,80)(H,67,79)/b28-27+/t41-,42+,43+,44+,45+,46+,47+,48+,50+,51+,52+,53-/m1/s1", "smiles": "C=C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C" }, { "compound_id": 2128402, "pref_name": "TEICOPLANIN", "inchikey": "DDTDNCYHLGRFBM-YZEKDTGTSA-N", "inchi": "InChI=1S/C80H81Cl2N9O33/c1-26(95)84-59-65(104)62(101)50(23-92)120-78(59)123-69-31-6-10-45(40(82)16-31)118-49-19-33-18-48(70(49)124-79-60(85-27(2)96)66(105)63(102)51(24-93)121-79)117-44-9-3-28(11-39(44)81)12-41-71(108)87-56(32-13-34(97)20-36(14-32)116-46-17-29(4-8-43(46)100)54(83)72(109)86-41)74(111)89-57(33)75(112)88-55-30-5-7-42(99)37(15-30)53-38(58(77(114)115)90-76(113)61(69)91-73(55)110)21-35(98)22-47(53)119-80-68(107)67(106)64(103)52(25-94)122-80/h3-11,13-22,41,50-52,54-69,78-80,92-94,97-107H,12,23-25,83H2,1-2H3,(H,84,95)(H,85,96)(H,86,109)(H,87,108)(H,88,112)(H,89,111)(H,90,113)(H,91,110)(H,114,115)/t41-,50+,51+,52-,54-,55-,56+,57-,58+,59+,60+,61+,62-,63-,64-,65-,66-,67-,68+,69-,78+,79+,80+/m1/s1", "smiles": "CC(=O)N[C@@H]1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)O3)NC(=O)[C@H](N)c3ccc(O)c(c3)Oc3cc(O)cc4c3)c3ccc(O)c(c3)-c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc(O)cc3[C@@H](C(=O)O)NC2=O)O[C@@H](CO)[C@@H](O)[C@@H]1O" }, { "compound_id": 2137965, "pref_name": "OXYMETHOLONE_M3", "inchikey": "XJUWUPPPXWMHAF-PHALZCCXSA-N", "inchi": "InChI=1S/C21H34O5/c1-19(9-8-17(22)23)13(12-18(24)25)4-5-14-15(19)6-10-20(2)16(14)7-11-21(20,3)26/h13-16,26H,4-12H2,1-3H3,(H,22,23)(H,24,25)/t13-,14+,15-,16-,19-,20-,21-/m0/s1", "smiles": "C[C@]1(CCC(=O)O)[C@H](CC(=O)O)CC[C@@H]2[C@@H]1CC[C@@]1(C)[C@H]2CC[C@]1(C)O" }, { "compound_id": 2127277, "pref_name": "MAGNESIUM CITRATE", "inchikey": "PLSARIKBYIPYPF-UHFFFAOYSA-H", "inchi": "InChI=1S/2C6H8O7.3Mg/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6", "smiles": "O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Mg+2].[Mg+2].[Mg+2]" }, { "compound_id": 2126482, "pref_name": "DINITROCHLOROBENZENE", "inchikey": "VYZAHLCBVHPDDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H", "smiles": "O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1" }, { "compound_id": 2137923, "pref_name": "3-EN(E) VALPROIC ACID", "inchikey": "WTMAHJABDOHPDJ-HWKANZROSA-N", "inchi": "InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h3,5,7H,4,6H2,1-2H3,(H,9,10)/b5-3+", "smiles": "C/C=C/C(CCC)C(=O)O" }, { "compound_id": 2125289, "pref_name": "SORAFENIB TOSYLATE", "inchikey": "IVDHYUQIDRJSTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16ClF3N4O3.C7H8O3S/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25;1-6-2-4-7(5-3-6)11(8,9)10/h2-11H,1H3,(H,26,30)(H2,28,29,31);2-5H,1H3,(H,8,9,10)", "smiles": "CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.Cc1ccc(S(=O)(=O)O)cc1" }, { "compound_id": 2127173, "pref_name": "LESTAURTINIB", "inchikey": "UIARLYUEJFELEN-LROUJFHJSA-N", "inchi": "InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/m1/s1", "smiles": "C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O" }, { "compound_id": 2125550, "pref_name": "TROPICAMIDE", "inchikey": "BGDKAVGWHJFAGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3", "smiles": "CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1" }, { "compound_id": 2137829, "pref_name": "2',3'-DIDEOXYCYTIDINE-5'-DIPHOSPHATE", "inchikey": "FVSQWXITYSICAK-POYBYMJQSA-N", "inchi": "InChI=1S/C9H15N3O9P2/c10-7-3-4-12(9(13)11-7)8-2-1-6(20-8)5-19-23(17,18)21-22(14,15)16/h3-4,6,8H,1-2,5H2,(H,17,18)(H2,10,11,13)(H2,14,15,16)/t6-,8+/m0/s1", "smiles": "Nc1ccn([C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)O)O2)c(=O)n1" }, { "compound_id": 2319605, "pref_name": "VINYL CHLORIDE", "inchikey": "BZHJMEDXRYGGRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3Cl/c1-2-3/h2H,1H2", "smiles": "C=CCl" }, { "compound_id": 2123632, "pref_name": "DESOXYCORTICOSTERONE ACETATE", "inchikey": "VPGRYOFKCNULNK-ACXQXYJUSA-N", "inchi": "InChI=1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3/t17-,18-,19-,20+,22-,23-/m0/s1", "smiles": "CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C" }, { "compound_id": 2125940, "pref_name": "BEMPEDOIC ACID", "inchikey": "HYHMLYSLQUKXKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H36O5/c1-18(2,16(21)22)13-9-5-7-11-15(20)12-8-6-10-14-19(3,4)17(23)24/h15,20H,5-14H2,1-4H3,(H,21,22)(H,23,24)", "smiles": "CC(C)(CCCCCC(O)CCCCCC(C)(C)C(=O)O)C(=O)O" }, { "compound_id": 2324827, "pref_name": "CANNABIDIOL ACID", "inchikey": "WVOLTBSCXRRQFR-DLBZAZTESA-N", "inchi": "InChI=1S/C22H30O4/c1-5-6-7-8-15-12-18(23)20(21(24)19(15)22(25)26)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3,(H,25,26)/t16-,17+/m0/s1", "smiles": "C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c(C(=O)O)c1O" }, { "compound_id": 2125090, "pref_name": "PROTRIPTYLINE HYDROCHLORIDE", "inchikey": "OGQDIIKRQRZXJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N.ClH/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19;/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3;1H", "smiles": "CNCCCC1c2ccccc2C=Cc2ccccc21.Cl" }, { "compound_id": 2320722, "pref_name": "LETEPRINIM POTASSIUM", "inchikey": "MICLTPPSCUXHJT-UHFFFAOYSA-M", "inchi": "InChI=1S/C15H13N5O4.K/c21-11(19-10-3-1-9(2-4-10)15(23)24)5-6-20-8-18-12-13(20)16-7-17-14(12)22;/h1-4,7-8H,5-6H2,(H,19,21)(H,23,24)(H,16,17,22);/q;+1/p-1", "smiles": "O=C(CCn1cnc2c(=O)[nH]cnc21)Nc1ccc(C(=O)[O-])cc1.[K+]" }, { "compound_id": 2123485, "pref_name": "CLEVIDIPINE", "inchikey": "KPBZROQVTHLCDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23Cl2NO6/c1-5-7-15(25)29-10-30-21(27)17-12(3)24-11(2)16(20(26)28-4)18(17)13-8-6-9-14(22)19(13)23/h6,8-9,18,24H,5,7,10H2,1-4H3", "smiles": "CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl" }, { "compound_id": 2324162, "pref_name": "SELPERCATINIB", "inchikey": "XIIOFHFUYBLOLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H31N7O3/c1-29(2,37)18-39-24-9-25(28-21(10-30)13-33-36(28)17-24)20-5-6-26(31-12-20)34-15-22-8-23(16-34)35(22)14-19-4-7-27(38-3)32-11-19/h4-7,9,11-13,17,22-23,37H,8,14-16,18H2,1-3H3", "smiles": "COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn1" }, { "compound_id": 2126896, "pref_name": "GUSPERIMUS", "inchikey": "IDINUJSAMVOPCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H37N7O3/c18-9-7-11-21-10-5-6-12-22-15(26)16(27)24-14(25)8-3-1-2-4-13-23-17(19)20/h16,21,27H,1-13,18H2,(H,22,26)(H,24,25)(H4,19,20,23)", "smiles": "N=C(N)NCCCCCCC(=O)NC(O)C(=O)NCCCCNCCCN" }, { "compound_id": 2324121, "pref_name": "DOXYCYCLINE HYDROCHLORIDE", "inchikey": "RUYHIJHUVHIMIR-CVHRZJFOSA-N", "inchi": "InChI=1S/C22H24N2O8.ClH/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H/t7-,10+,14+,15-,17-,22-;/m0./s1", "smiles": "C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.Cl" }, { "compound_id": 2319815, "pref_name": "OPIGOLIX", "inchikey": "CWNLBPBIFALUQD-GFCCVEGCSA-N", "inchi": "InChI=1S/C25H19F3N4O5S/c1-12(33)24(29)32-38(36,37)20-10-13(6-8-17(20)28)22(34)21(23(35)15-11-14(26)7-9-16(15)27)25-30-18-4-2-3-5-19(18)31-25/h2-12,30-31,33H,1H3,(H2,29,32)/t12-/m1/s1", "smiles": "C[C@@H](O)C(=N)NS(=O)(=O)c1cc(C(=O)C(C(=O)c2cc(F)ccc2F)=C2Nc3ccccc3N2)ccc1F" }, { "compound_id": 2126717, "pref_name": "FILANESIB", "inchikey": "LLXISKGBWFTGEI-FQEVSTJZSA-N", "inchi": "InChI=1S/C20H22F2N4O2S/c1-25(28-2)19(27)26-20(11-6-12-23,14-7-4-3-5-8-14)29-18(24-26)16-13-15(21)9-10-17(16)22/h3-5,7-10,13H,6,11-12,23H2,1-2H3/t20-/m0/s1", "smiles": "CON(C)C(=O)N1N=C(c2cc(F)ccc2F)S[C@@]1(CCCN)c1ccccc1" }, { "compound_id": 2124891, "pref_name": "PARAMETHASONE ACETATE", "inchikey": "HYRKAAMZBDSJFJ-LFDBJOOHSA-N", "inchi": "InChI=1S/C24H31FO6/c1-12-7-16-15-9-18(25)17-8-14(27)5-6-22(17,3)21(15)19(28)10-23(16,4)24(12,30)20(29)11-31-13(2)26/h5-6,8,12,15-16,18-19,21,28,30H,7,9-11H2,1-4H3/t12-,15+,16+,18+,19+,21-,22+,23+,24+/m1/s1", "smiles": "CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C" }, { "compound_id": 2124827, "pref_name": "OMADACYCLINE TOSYLATE", "inchikey": "SETFNHZTVGTBHC-XGLFQKEBSA-N", "inchi": "InChI=1S/C29H40N4O7.C7H8O3S/c1-28(2,3)12-31-11-14-10-17(32(4)5)15-8-13-9-16-21(33(6)7)24(36)20(27(30)39)26(38)29(16,40)25(37)18(13)23(35)19(15)22(14)34;1-6-2-4-7(5-3-6)11(8,9)10/h10,13,16,21,31,34,36-37,40H,8-9,11-12H2,1-7H3,(H2,30,39);2-5H,1H3,(H,8,9,10)/t13-,16-,21-,29-;/m0./s1", "smiles": "CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O.Cc1ccc(S(=O)(=O)O)cc1" }, { "compound_id": 2321869, "pref_name": "MEDROGESTONE", "inchikey": "HCFSGRMEEXUOSS-JXEXPEPMSA-N", "inchi": "InChI=1S/C23H32O2/c1-14-12-17-18(21(3)9-6-16(25)13-20(14)21)7-11-23(5)19(17)8-10-22(23,4)15(2)24/h12-13,17-19H,6-11H2,1-5H3/t17-,18+,19+,21-,22-,23+/m1/s1", "smiles": "CC(=O)[C@@]1(C)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C" }, { "compound_id": 2320796, "pref_name": "R-343", "inchikey": "MOXXQFNQDDSJHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17F3N6O4/c1-25-17(31)10-33-13-4-2-3-11(7-13)28-20-26-9-14(22)18(30-20)27-12-5-6-16-15(8-12)29-19(32)21(23,24)34-16/h2-9H,10H2,1H3,(H,25,31)(H,29,32)(H2,26,27,28,30)", "smiles": "CNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)C(F)(F)O4)n2)c1" }, { "compound_id": 2127236, "pref_name": "LONAFARNIB", "inchikey": "DHMTURDWPRKSOA-RUZDIDTESA-N", "inchi": "InChI=1S/C27H31Br2ClN4O2/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)32-15-20)17-5-9-33(10-6-17)23(35)11-16-3-7-34(8-4-16)27(31)36/h12-17,25H,1-11H2,(H2,31,36)/t25-/m1/s1", "smiles": "NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1" }, { "compound_id": 2131766, "pref_name": "(-)-EPICATECHIN", "inchikey": "PFTAWBLQPZVEMU-UKRRQHHQSA-N", "inchi": "InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1", "smiles": "Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2" }, { "compound_id": 2124591, "pref_name": "MEPROBAMATE", "inchikey": "NPPQSCRMBWNHMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13)", "smiles": "CCCC(C)(COC(N)=O)COC(N)=O" }, { "compound_id": 2127646, "pref_name": "OSELTAMIVIR", "inchikey": "VSZGPKBBMSAYNT-RRFJBIMHSA-N", "inchi": "InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1", "smiles": "CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1" }, { "compound_id": 2127619, "pref_name": "ONAPRISTONE", "inchikey": "IEXUMDBQLIVNHZ-YOUGDJEHSA-N", "inchi": "InChI=1S/C29H39NO3/c1-28-18-25(19-5-8-21(9-6-19)30(2)3)27-23-12-10-22(32)17-20(23)7-11-24(27)26(28)13-15-29(28,33)14-4-16-31/h5-6,8-9,17,24-26,31,33H,4,7,10-16,18H2,1-3H3/t24-,25+,26-,28+,29+/m0/s1", "smiles": "CN(C)c1ccc([C@H]2C[C@]3(C)[C@@H](CC[C@]3(O)CCCO)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1" }, { "compound_id": 2126392, "pref_name": "DAPACONAZOLE", "inchikey": "FUAHXHWSMYFWGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15Cl2F3N2O/c20-15-5-6-16(17(21)9-15)18(10-26-8-7-25-12-26)27-11-13-1-3-14(4-2-13)19(22,23)24/h1-9,12,18H,10-11H2", "smiles": "FC(F)(F)c1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1" }, { "compound_id": 2138347, "pref_name": "CARBOXYLIC ACID METABOLITE", "inchikey": "ZEUXAIYYDDCIRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28)", "smiles": "CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1" }, { "compound_id": 2138364, "pref_name": "(R)-4'-HYDROXYWARFARIN", "inchikey": "RRZWAMPDGRWRPF-OAHLLOKOSA-N", "inchi": "InChI=1S/C19H16O5/c1-11(20)10-15(12-6-8-13(21)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,21-22H,10H2,1H3/t15-/m1/s1", "smiles": "CC(=O)C[C@H](c1ccc(O)cc1)c1c(O)c2ccccc2oc1=O" }, { "compound_id": 2125691, "pref_name": "ACT-709478", "inchikey": "LSYANGLAZUZYFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18F3N5O/c23-22(24,25)21(8-9-21)17-4-1-15(2-5-17)11-20(31)28-19-7-10-30(29-19)14-18-6-3-16(12-26)13-27-18/h1-7,10,13H,8-9,11,14H2,(H,28,29,31)", "smiles": "N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1" }, { "compound_id": 2324418, "pref_name": "MESDOPETAM", "inchikey": "OSBPYFBXSLJHCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18FNO3S/c1-3-4-14-5-6-17-11-7-10(13)8-12(9-11)18(2,15)16/h7-9,14H,3-6H2,1-2H3", "smiles": "CCCNCCOc1cc(F)cc(S(C)(=O)=O)c1" }, { "compound_id": 2127344, "pref_name": "METHYL AMINOLEVULINATE", "inchikey": "YUUAYBAIHCDHHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NO3/c1-10-6(9)3-2-5(8)4-7/h2-4,7H2,1H3", "smiles": "COC(=O)CCC(=O)CN" }, { "compound_id": 2321013, "pref_name": "OXYPHENISATIN ACETATE", "inchikey": "PHPUXYRXPHEJDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19NO5/c1-15(26)29-19-11-7-17(8-12-19)24(18-9-13-20(14-10-18)30-16(2)27)21-5-3-4-6-22(21)25-23(24)28/h3-14H,1-2H3,(H,25,28)", "smiles": "CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1" }, { "compound_id": 2321765, "pref_name": "FLUNITRAZEPAM", "inchikey": "PPTYJKAXVCCBDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3", "smiles": "CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21" }, { "compound_id": 2138372, "pref_name": "IDARUBICINOL", "inchikey": "KMIBSUUWQWSRQV-AHJHMENQSA-N", "inchi": "InChI=1S/C26H29NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10-11,15-17,21,28-29,32-34H,7-9,27H2,1-2H3/t10-,11?,15-,16-,17-,21+,26-/m0/s1", "smiles": "CC(O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O" }, { "compound_id": 2321968, "pref_name": "LYSERGIDE", "inchikey": "VAYOSLLFUXYJDT-RDTXWAMCSA-N", "inchi": "InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1", "smiles": "CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1" }, { "compound_id": 2124795, "pref_name": "NORETHINDRONE", "inchikey": "VIKNJXKGJWUCNN-JBKQDOAHSA-N", "inchi": "InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20+/m0/s1", "smiles": "C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C" }, { "compound_id": 2127987, "pref_name": "RADEZOLID", "inchikey": "BTTNOGHPGJANSW-IBGZPJMESA-N", "inchi": "InChI=1S/C22H23FN6O3/c1-14(30)25-12-19-13-29(22(31)32-19)18-6-7-20(21(23)8-18)16-4-2-15(3-5-16)9-24-10-17-11-26-28-27-17/h2-8,11,19,24H,9-10,12-13H2,1H3,(H,25,30)(H,26,27,28)/t19-/m0/s1", "smiles": "CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCc4cnn[nH]4)cc3)c(F)c2)C(=O)O1" }, { "compound_id": 2323671, "pref_name": "INDOMETHACIN", "inchikey": "CGIGDMFJXJATDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)", "smiles": "COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1" }, { "compound_id": 2124662, "pref_name": "METRIZAMIDE", "inchikey": "BAQCROVBDNBEEB-UBYUBLNFSA-N", "inchi": "InChI=1S/C18H22I3N3O8/c1-5(26)22-12-9(19)8(10(20)14(11(12)21)24(3)6(2)27)17(30)23-13-16(29)15(28)7(4-25)32-18(13)31/h7,13,15-16,18,25,28-29,31H,4H2,1-3H3,(H,22,26)(H,23,30)/t7-,13-,15-,16-,18?/m1/s1", "smiles": "CC(=O)Nc1c(I)c(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)c(I)c(N(C)C(C)=O)c1I" }, { "compound_id": 2126813, "pref_name": "GANETESPIB", "inchikey": "RVAQIUULWULRNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25-26H,1-3H3,(H,22,27)", "smiles": "CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3C)c2)c(O)cc1O" }, { "compound_id": 2125454, "pref_name": "THIOTHIXENE HYDROCHLORIDE", "inchikey": "ALDJVABCVUVJGI-SRJUEMFDSA-N", "inchi": "InChI=1S/C23H29N3O2S2.ClH/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26;/h4-5,7-11,17H,6,12-16H2,1-3H3;1H/b19-8-;", "smiles": "CN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1.Cl" }, { "compound_id": 2321408, "pref_name": "LIFIRAFENIB", "inchikey": "NGFFVZQXSRKHBM-FKBYEOEOSA-N", "inchi": "InChI=1S/C25H17F3N4O3/c26-25(27,28)11-1-4-15-16(9-11)31-24(30-15)21-20-14-10-12(2-5-17(14)35-22(20)21)34-18-7-8-29-23-13(18)3-6-19(33)32-23/h1-2,4-5,7-10,20-22H,3,6H2,(H,30,31)(H,29,32,33)/t20-,21-,22-/m0/s1", "smiles": "O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4cc(C(F)(F)F)ccc4[nH]3)ccnc2N1" }, { "compound_id": 2324396, "pref_name": "RAUWOLFIA SERPENTINA", "inchikey": "GRTOGORTSDXSFK-XJTZBENFSA-N", "inchi": "InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1", "smiles": "COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12" }, { "compound_id": 2320362, "pref_name": "E-6201", "inchikey": "MWUFVYLAWAXDHQ-HMNLTAHHSA-N", "inchi": "InChI=1S/C21H27NO6/c1-4-22-15-10-14-6-5-7-16(23)20(26)17(24)9-8-12(2)13(3)28-21(27)19(14)18(25)11-15/h5-6,8-13,16,20,22-23,25-26H,4,7H2,1-3H3/b6-5+,9-8-/t12-,13+,16+,20+/m1/s1", "smiles": "CCNc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\\[C@@H](C)[C@H](C)OC2=O" }, { "compound_id": 2137798, "pref_name": "EMDP", "inchikey": "UPZKJIHNKKJIKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N/c1-3-18-19(14-15(2)20-18,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15H,3,14H2,1-2H3", "smiles": "CCC1=NC(C)CC1(c1ccccc1)c1ccccc1" }, { "compound_id": 2320899, "pref_name": "CAPESEROD", "inchikey": "MDBNTXARNGRHEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25ClN4O4/c24-18-14-17(20-21(19(18)25)31-13-12-30-20)22-26-28(23(29)32-22)16-7-10-27(11-8-16)9-6-15-4-2-1-3-5-15/h1-5,14,16H,6-13,25H2", "smiles": "Nc1c(Cl)cc(-c2nn(C3CCN(CCc4ccccc4)CC3)c(=O)o2)c2c1OCCO2" }, { "compound_id": 2318606, "pref_name": "THYMOSIN", "inchikey": "LCJVIYPJPCBWKS-NXPQJCNCSA-N", "inchi": 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"smiles": "CC[C@H](C)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](N)CS)C(C)C)C(C)C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](CCCCN)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(=O)O)C(C)C)C(C)C)C(C)C)[C@H](C)O" }, { "compound_id": 2124159, "pref_name": "HETACILLIN POTASSIUM", "inchikey": "QRSPJBLLJXVPDD-XFAPPKAWSA-M", "inchi": "InChI=1S/C19H23N3O4S.K/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10;/h5-9,11-13,16,20H,1-4H3,(H,25,26);/q;+1/p-1/t11-,12-,13+,16-;/m1./s1", "smiles": "CC1(C)S[C@@H]2[C@H](N3C(=O)[C@@H](c4ccccc4)NC3(C)C)C(=O)N2[C@H]1C(=O)[O-].[K+]" }, { "compound_id": 2132510, "pref_name": "VISTUSERTIB", "inchikey": 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"InChI=1S/2C18H21NO4.C8H6O4/c2*1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;9-7(10)5-1-2-6(4-3-5)8(11)12/h2*3-4,13,16,21H,5-9H2,1-2H3;1-4H,(H,9,10)(H,11,12)/t2*13-,16+,17+,18-;/m11./s1", "smiles": "COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.O=C(O)c1ccc(C(=O)O)cc1" }, { "compound_id": 2125106, "pref_name": "QUETIAPINE FUMARATE", "inchikey": "ZTHJULTYCAQOIJ-WXXKFALUSA-N", "inchi": "InChI=1S/2C21H25N3O2S.C4H4O4/c2*25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21;5-3(6)1-2-4(7)8/h2*1-8,25H,9-16H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+", "smiles": "O=C(O)/C=C/C(=O)O.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1" }, { "compound_id": 2324643, "pref_name": "GSK2816126", "inchikey": "FKSFKBQGSFSOSM-QFIPXVFZSA-N", "inchi": "InChI=1S/C31H38N6O2/c1-6-22(5)37-18-20(3)29-25(30(38)34-17-26-19(2)13-21(4)35-31(26)39)14-24(15-27(29)37)23-7-8-28(33-16-23)36-11-9-32-10-12-36/h7-8,13-16,18,22,32H,6,9-12,17H2,1-5H3,(H,34,38)(H,35,39)/t22-/m0/s1", "smiles": "CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21" }, { "compound_id": 2138339, "pref_name": "5-(4-((6-METHOXY-1H-BENZO[D]IMIDAZOL-2-YL)METHOXY)BENZYL)THIAZOLIDINE-2,4-DIONE", "inchikey": "CUADXVBMFGPUEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17N3O4S/c1-25-13-6-7-14-15(9-13)21-17(20-14)10-26-12-4-2-11(3-5-12)8-16-18(23)22-19(24)27-16/h2-7,9,16H,8,10H2,1H3,(H,20,21)(H,22,23,24)", "smiles": "COc1ccc2nc(COc3ccc(CC4SC(=O)NC4=O)cc3)[nH]c2c1" }, { "compound_id": 2124060, "pref_name": "FOSPHENYTOIN SODIUM", "inchikey": "GQPXYJNXTAFDLT-UHFFFAOYSA-L", "inchi": "InChI=1S/C16H15N2O6P.2Na/c19-14-16(12-7-3-1-4-8-12,13-9-5-2-6-10-13)17-15(20)18(14)11-24-25(21,22)23;;/h1-10H,11H2,(H,17,20)(H2,21,22,23);;/q;2*+1/p-2", "smiles": "O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)([O-])[O-].[Na+].[Na+]" }, { "compound_id": 2321384, "pref_name": "PRINABEREL", "inchikey": "MQIMZDXIAHJKQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10FNO3/c1-2-8-5-10(18)7-12-14(8)20-15(17-12)9-3-4-13(19)11(16)6-9/h2-7,18-19H,1H2", "smiles": "C=Cc1cc(O)cc2nc(-c3ccc(O)c(F)c3)oc12" }, { "compound_id": 2124255, "pref_name": "IMATINIB MESYLATE", "inchikey": "YLMAHDNUQAMNNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H31N7O.CH4O3S/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;1-5(2,3)4/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);1H3,(H,2,3,4)", "smiles": "CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1" }, { "compound_id": 2123530, "pref_name": "CONIVAPTAN HYDROCHLORIDE", "inchikey": "BTYHAFSDANBVMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H26N4O2.ClH/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22;/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37);1H", "smiles": "Cc1nc2c([nH]1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1-2.Cl" }, { "compound_id": 2324293, "pref_name": "LAROTAXEL", "inchikey": "DXOJIXGRFSHVKA-BZVZGCBYSA-N", "inchi": "InChI=1S/C45H53NO14/c1-23-29(57-39(52)33(49)32(26-15-11-9-12-16-26)46-40(53)60-41(4,5)6)21-45(54)37(58-38(51)27-17-13-10-14-18-27)35-43(36(50)34(56-24(2)47)31(23)42(45,7)8)20-28(43)19-30-44(35,22-55-30)59-25(3)48/h9-18,28-30,32-35,37,49,54H,19-22H2,1-8H3,(H,46,53)/t28-,29+,30-,32+,33-,34-,35+,37+,43-,44+,45-/m1/s1", "smiles": "CC(=O)O[C@H]1C(=O)[C@]23C[C@H]2C[C@H]2OC[C@@]2(OC(C)=O)[C@H]3[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C" }, { "compound_id": 2126631, "pref_name": "ERTAPENEM", "inchikey": "JUZNIMUFDBIJCM-ANEDZVCMSA-N", "inchi": "InChI=1S/C22H25N3O7S/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32)/t9-,10-,13+,14+,15-,16-/m1/s1", "smiles": "C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12" }, { "compound_id": 2126234, "pref_name": "CHLORPHENIRAMINE", "inchikey": "SOYKEARSMXGVTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3", "smiles": "CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1" }, { "compound_id": 2320884, "pref_name": "SDX-101", "inchikey": "NNYBQONXHNTVIJ-QGZVFWFLSA-N", "inchi": "InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)/t17-/m1/s1", "smiles": "CCc1cccc2c3c([nH]c12)[C@@](CC)(CC(=O)O)OCC3" }, { "compound_id": 2124978, "pref_name": "PHYTONADIONE", "inchikey": "MBWXNTAXLNYFJB-NKFFZRIASA-N", "inchi": "InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1", "smiles": "CC1=C(C/C=C(\\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O" }, { "compound_id": 2318704, "pref_name": "ISAXONINE PHOSPHATE", "inchikey": "CXEBHWXMQKIKPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11N3.H3O4P/c1-6(2)10-7-8-4-3-5-9-7;1-5(2,3)4/h3-6H,1-2H3,(H,8,9,10);(H3,1,2,3,4)", "smiles": "CC(C)Nc1ncccn1.O=P(O)(O)O" }, { "compound_id": 2125538, "pref_name": "TRIMIPRAMINE MALEATE", "inchikey": "YDGHCKHAXOUQOS-BTJKTKAUSA-N", "inchi": "InChI=1S/C20H26N2.C4H4O4/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22;5-3(6)1-2-4(7)8/h4-11,16H,12-15H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-", "smiles": "CC(CN(C)C)CN1c2ccccc2CCc2ccccc21.O=C(O)/C=C\\C(=O)O" }, { "compound_id": 2137828, "pref_name": "MONOMETHYLMELAMINE", "inchikey": "CTRPRMNBTVRDFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8N6/c1-7-4-9-2(5)8-3(6)10-4/h1H3,(H5,5,6,7,8,9,10)", "smiles": "CNc1nc(N)nc(N)n1" }, { "compound_id": 2125995, "pref_name": "BIPERIDEN", "inchikey": "YSXKPIUOCJLQIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2", "smiles": "OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2" }, { "compound_id": 2125573, "pref_name": "VALGANCICLOVIR HYDROCHLORIDE", "inchikey": "ZORWARFPXPVJLW-MTFPJWTKSA-N", "inchi": "InChI=1S/C14H22N6O5.ClH/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22;/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22);1H/t8?,9-;/m0./s1", "smiles": "CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c(=O)nc(N)[nH]c21.Cl" }, { "compound_id": 2321040, "pref_name": "TEGLARINAD CHLORIDE", "inchikey": "DAHMXVAETAAQOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H42ClN5O8.ClH/c1-38-16-17-39-18-19-40-20-21-41-22-23-43-30(37)44-25-36-13-10-27(11-14-36)35-29(34-24-32)33-12-4-2-3-5-15-42-28-8-6-26(31)7-9-28;/h6-11,13-14H,2-5,12,15-23,25H2,1H3,(H,33,34);1H", "smiles": "COCCOCCOCCOCCOC(=O)OC[n+]1ccc(N/C(=N/CCCCCCOc2ccc(Cl)cc2)NC#N)cc1.[Cl-]" }, { "compound_id": 2138242, "pref_name": "N2,N4,N6-TRIMETHYLMELAMINE", "inchikey": "LGEXGKUJMFHVSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N6/c1-7-4-10-5(8-2)12-6(9-3)11-4/h1-3H3,(H3,7,8,9,10,11,12)", "smiles": "CNc1nc(NC)nc(NC)n1" }, { "compound_id": 2137882, "pref_name": "(R)-1-(4-(4-FLUORO-2-(HYDROXYMETHYL)-1H-INDOL-5-YLOXY)-5-METHYLPYRROLO[1,2-F][1,2,4]TRIAZIN-6-YLOXY)PROPAN-2-OL", "inchikey": "NRYXTTFKQXSWLA-SNVBAGLBSA-N", "inchi": "InChI=1S/C19H19FN4O4/c1-10(26)8-27-16-6-24-18(11(16)2)19(21-9-22-24)28-15-4-3-14-13(17(15)20)5-12(7-25)23-14/h3-6,9-10,23,25-26H,7-8H2,1-2H3/t10-/m1/s1", "smiles": "Cc1c(OC[C@@H](C)O)cn2ncnc(Oc3ccc4[nH]c(CO)cc4c3F)c12" }, { "compound_id": 2138033, "pref_name": "2-[((2S)-1-{[5-(4-FLUOROPHENYL)-2-METHYL-1,3-THIAZOL-4-YL]CARBONYL}-2-PIPERIDINYL)METHYL]-3,5-DIHYDROXY-3,4-DIHYDRO-1(2H)-ISOQUINOLINONE", "inchikey": "IPGNSJNVSLZJCQ-HXBUSHRASA-N", "inchi": "InChI=1S/C26H26FN3O4S/c1-15-28-23(24(35-15)16-8-10-17(27)11-9-16)26(34)29-12-3-2-5-18(29)14-30-22(32)13-20-19(25(30)33)6-4-7-21(20)31/h4,6-11,18,22,31-32H,2-3,5,12-14H2,1H3/t18-,22?/m0/s1", "smiles": "Cc1nc(C(=O)N2CCCC[C@H]2CN2C(=O)c3cccc(O)c3CC2O)c(-c2ccc(F)cc2)s1" }, { "compound_id": 2124839, "pref_name": "ONDANSETRON HYDROCHLORIDE", "inchikey": "VRSLTNZJOUZKLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O.ClH.2H2O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2;;;/h3-6,9-10,13H,7-8,11H2,1-2H3;1H;2*1H2", "smiles": "Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O.Cl.O.O" }, { "compound_id": 2126957, "pref_name": "IBUDILAST", "inchikey": "ZJVFLBOZORBYFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2O/c1-9(2)13-12(14(17)10(3)4)11-7-5-6-8-16(11)15-13/h5-10H,1-4H3", "smiles": "CC(C)C(=O)c1c(C(C)C)nn2ccccc12" }, { "compound_id": 2126536, "pref_name": "EDASALONEXENT", "inchikey": "JQLBBYLGWHUHRW-KUBAVDMBSA-N", "inchi": "InChI=1S/C31H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-30(35)32-26-27-33-31(36)28-23-21-22-24-29(28)34/h3-4,6-7,9-10,12-13,15-16,18-19,21-24,34H,2,5,8,11,14,17,20,25-27H2,1H3,(H,32,35)(H,33,36)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-", "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)NCCNC(=O)c1ccccc1O" }, { "compound_id": 2138222, "pref_name": "4-FLUORO-5-(5-METHYL-6-(SULFOOXY)PYRROLO[1,2-F][1,2,4]TRIAZIN-4-YLOXY)-1H-INDOLE-2-CARBOXYLIC ACID", "inchikey": "ZEGQFEHYNYZMTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11FN4O7S/c1-7-12(28-29(24,25)26)5-21-14(7)15(18-6-19-21)27-11-3-2-9-8(13(11)17)4-10(20-9)16(22)23/h2-6,20H,1H3,(H,22,23)(H,24,25,26)", "smiles": "Cc1c(OS(=O)(=O)O)cn2ncnc(Oc3ccc4[nH]c(C(=O)O)cc4c3F)c12" }, { "compound_id": 2138239, "pref_name": "VALPROATE-GLUCURONIDE", "inchikey": "XXKSYIHWRBBHIC-JVWRJRKNSA-N", "inchi": "InChI=1S/C14H24O8/c1-3-5-7(6-4-2)13(20)22-14-10(17)8(15)9(16)11(21-14)12(18)19/h7-11,14-17H,3-6H2,1-2H3,(H,18,19)/t8-,9-,10+,11-,14-/m0/s1", "smiles": "CCCC(CCC)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O" }, { "compound_id": 2124973, "pref_name": "PHENYLEPHRINE HYDROCHLORIDE", "inchikey": "OCYSGIYOVXAGKQ-FVGYRXGTSA-N", "inchi": "InChI=1S/C9H13NO2.ClH/c1-10-6-9(12)7-3-2-4-8(11)5-7;/h2-5,9-12H,6H2,1H3;1H/t9-;/m0./s1", "smiles": "CNC[C@H](O)c1cccc(O)c1.Cl" }, { "compound_id": 2137856, "pref_name": "CANRENONE", "inchikey": "UJVLDDZCTMKXJK-GMTJQTPWSA-N", "inchi": "InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16?,17?,18?,20-,21-,22+/m0/s1", "smiles": "C[C@]12CCC3C(C=CC4=CC(=O)CC[C@@]43C)C1CC[C@@]21CCC(=O)O1" }, { "compound_id": 2321459, "pref_name": "HEXAMETHYL PARAROSANILINE", "inchikey": "LGLFFNDHMLKUMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1", "smiles": "CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1" }, { "compound_id": 2321085, "pref_name": "TUBOCURARINE", "inchikey": "JFJZZMVDLULRGK-URLMMPGGSA-O", "inchi": "InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+1/t28-,29+/m0/s1", "smiles": "COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C" }, { "compound_id": 2126516, "pref_name": "DOXORUBICIN", "inchikey": "AOJJSUZBOXZQNB-TZSSRYMLSA-N", "inchi": "InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1", "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1" }, { "compound_id": 2125323, "pref_name": "SULFAMETHIZOLE", "inchikey": "VACCAVUAMIDAGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13)", "smiles": "Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1" }, { "compound_id": 2321141, "pref_name": "PKI-166", "inchikey": "XRYJULCDUUATMC-CYBMUJFWSA-N", "inchi": "InChI=1S/C20H18N4O/c1-13(14-5-3-2-4-6-14)23-19-17-11-18(24-20(17)22-12-21-19)15-7-9-16(25)10-8-15/h2-13,25H,1H3,(H2,21,22,23,24)/t13-/m1/s1", "smiles": "C[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1ccccc1" }, { "compound_id": 2127088, "pref_name": "JNJ-42396302", "inchikey": "BPLVDYJDAVYLRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N5O2/c1-14-18(15-3-4-16(20-13-15)6-10-25-2)24-19(22-14)17(5-7-21-24)23-8-11-26-12-9-23/h3-5,7,13H,6,8-12H2,1-2H3", "smiles": "COCCc1ccc(-c2c(C)nc3c(N4CCOCC4)ccnn23)cn1" }, { "compound_id": 2324295, "pref_name": "RELTECIMOD", "inchikey": "VRNHFZYMPDKTBS-WYUJEMNCSA-N", "inchi": "InChI=1S/C46H72N10O15S/c1-22(2)18-30(52-39(63)29(15-17-72-8)50-43(67)34-10-9-16-56(34)45(69)33(21-57)54-37(61)24(5)47)42(66)55-36(23(3)4)44(68)48-25(6)38(62)51-31(19-27-11-13-28(58)14-12-27)41(65)53-32(20-35(59)60)40(64)49-26(7)46(70)71/h11-14,22-26,29-34,36,57-58H,9-10,15-21,47H2,1-8H3,(H,48,68)(H,49,64)(H,50,67)(H,51,62)(H,52,63)(H,53,65)(H,54,61)(H,55,66)(H,59,60)(H,70,71)/t24-,25+,26-,29+,30+,31+,32+,33+,34+,36+/m1/s1", "smiles": "CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H](C)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)O)C(C)C" }, { "compound_id": 2322295, "pref_name": "DOMIPHEN BROMIDE", "inchikey": "OJIYIVCMRYCWSE-UHFFFAOYSA-M", "inchi": "InChI=1S/C22H40NO.BrH/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22;/h13-15,17-18H,4-12,16,19-21H2,1-3H3;1H/q+1;/p-1", "smiles": "CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1.[Br-]" }, { "compound_id": 2321062, "pref_name": "CLASCOTERONE", "inchikey": "GPNHMOZDMYNCPO-PDUMRIMRSA-N", "inchi": "InChI=1S/C24H34O5/c1-4-21(28)29-24(20(27)14-25)12-9-19-17-6-5-15-13-16(26)7-10-22(15,2)18(17)8-11-23(19,24)3/h13,17-19,25H,4-12,14H2,1-3H3/t17-,18+,19+,22+,23+,24+/m1/s1", "smiles": "CCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C" }, { "compound_id": 2320225, "pref_name": "OXPRENOLOL", "inchikey": "CEMAWMOMDPGJMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3", "smiles": "C=CCOc1ccccc1OCC(O)CNC(C)C" }, { "compound_id": 2124868, "pref_name": "OXYPHENBUTAZONE", "inchikey": "CNDQSXOVEQXJOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O3.H2O/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15;/h4-8,10-13,17,22H,2-3,9H2,1H3;1H2", "smiles": "CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O.O" }, { "compound_id": 2137942, "pref_name": "NORTRIPTYILINE GLUCURONIDE", "inchikey": "QSLRRDSIIHRSEJ-PYOREGTBSA-N", "inchi": "InChI=1S/C25H29NO6/c1-26(24-22(29)20(27)21(28)23(32-24)25(30)31)14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20-24,27-29H,6,12-14H2,1H3,(H,30,31)/t20-,21-,22+,23-,24?/m0/s1", "smiles": "CN(CCC=C1c2ccccc2CCc2ccccc21)C1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O" }, { "compound_id": 2124890, "pref_name": "PARAMETHADIONE", "inchikey": "VQASKUSHBVDKGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3", "smiles": "CCC1(C)OC(=O)N(C)C1=O" }, { "compound_id": 2130131, "pref_name": "ANG1005", "inchikey": "GBVKRUOMSUTVPW-AHNVSIPUSA-N", "inchi": 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"smiles": "CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](OC(=O)CCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)CCC(=O)O[C@@H](C(=O)O[C@H]3C[C@@]4(O)[C@@H](OC(=O)c5ccccc5)[C@H]5[C@](C)(C(=O)[C@H](OC(C)=O)C(=C3C)C4(C)C)[C@@H](O)C[C@H]3OC[C@]35OC(C)=O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCCNC(=O)CCC(=O)O[C@@H](C(=O)O[C@H]3C[C@@]4(O)[C@@H](OC(=O)c5ccccc5)[C@H]5[C@](C)(C(=O)[C@H](OC(C)=O)C(=C3C)C4(C)C)[C@@H](O)C[C@H]3OC[C@]35OC(C)=O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)[C@@H](C)O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C" }, { "compound_id": 2138315, "pref_name": "P-HYDROXYPHENELZINE", "inchikey": 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"POTASSIUM LACTATE", "inchikey": "PHZLMBHDXVLRIX-UHFFFAOYSA-M", "inchi": "InChI=1S/C3H6O3.K/c1-2(4)3(5)6;/h2,4H,1H3,(H,5,6);/q;+1/p-1", "smiles": "CC(O)C(=O)[O-].[K+]" }, { "compound_id": 2320391, "pref_name": "SCH-900776", "inchikey": "GMIZZEXBPRLVIV-SECBINFHSA-N", "inchi": "InChI=1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3/t9-/m1/s1", "smiles": "Cn1cc(-c2cnn3c(N)c(Br)c([C@@H]4CCCNC4)nc23)cn1" }, { "compound_id": 2124045, "pref_name": "FOLIC ACID", "inchikey": "OVBPIULPVIDEAO-LBPRGKRZSA-N", "inchi": "InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1", "smiles": "Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1" }, { "compound_id": 2320783, "pref_name": "AZD-9164", "inchikey": "FNYFFCOCVNTJCD-NNMXADRKSA-N", "inchi": "InChI=1S/C29H38FN2O2/c1-29(25-8-4-2-5-9-25,31-17-6-3-7-18-31)28(33)34-27-22-32(20-15-24(27)16-21-32)19-14-23-10-12-26(30)13-11-23/h2,4-5,8-13,24,27H,3,6-7,14-22H2,1H3/q+1/t24?,27-,29-,32?/m0/s1", "smiles": "C[C@@](C(=O)O[C@H]1C[N+]2(CCc3ccc(F)cc3)CCC1CC2)(c1ccccc1)N1CCCCC1" }, { "compound_id": 2138069, "pref_name": "4'-HYDROXY-DICLOFENAC", "inchikey": "KGVXVPRLBMWZLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20)", "smiles": "O=C(O)Cc1ccccc1Nc1c(Cl)cc(O)cc1Cl" }, { "compound_id": 2138108, "pref_name": "TRIAZOLE", "inchikey": "NSPMIYGKQJPBQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)", "smiles": "c1nc[nH]n1" }, { "compound_id": 2125052, "pref_name": "PREDNISOLONE TEBUTATE", "inchikey": "HUMXXHTVHHLNRO-KAJVQRHHSA-N", "inchi": "InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1", "smiles": "CC(C)(C)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C" }, { "compound_id": 2126146, "pref_name": "CARDIOPET", "inchikey": "DDTRZLZETKPBPQ-YWWFHXEUSA-N", "inchi": "InChI=1S/C18H33FO2/c1-2-3-4-5-6-7-11-17(19)12-9-8-10-15-13-16(15)14-18(20)21/h15-17H,2-14H2,1H3,(H,20,21)/t15-,16+,17?/m1/s1/i19-1", "smiles": "CCCCCCCCC([18F])CCCC[C@@H]1C[C@H]1CC(=O)O" }, { "compound_id": 2125707, "pref_name": "AFIMOXIFENE", "inchikey": "DODQJNMQWMSYGS-QPLCGJKRSA-N", "inchi": "InChI=1S/C26H29NO2/c1-4-25(20-10-14-23(28)15-11-20)26(21-8-6-5-7-9-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-", "smiles": "CC/C(=C(\\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccc(O)cc1" }, { "compound_id": 2123779, "pref_name": "DUVELISIB", "inchikey": "SJVQHLPISAIATJ-ZDUSSCGKSA-N", "inchi": "InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1", "smiles": "C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1" }, { "compound_id": 2137887, "pref_name": "HYDROXY-ANASTROZOLE", "inchikey": "OQTXFTNVWHOUNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N5O/c1-16(2,8-18)14-4-13(7-22-12-20-11-21-22)5-15(6-14)17(3,9-19)10-23/h4-6,11-12,23H,7,10H2,1-3H3", "smiles": "CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C#N)CO)c1" }, { "compound_id": 2323819, "pref_name": "MONEPANTEL", "inchikey": "WTERNLDOAPYGJD-SFHVURJKSA-N", "inchi": "InChI=1S/C20H13F6N3O2S/c1-18(10-28,11-31-16-8-12(9-27)2-7-15(16)19(21,22)23)29-17(30)13-3-5-14(6-4-13)32-20(24,25)26/h2-8H,11H2,1H3,(H,29,30)/t18-/m0/s1", "smiles": "C[C@](C#N)(COc1cc(C#N)ccc1C(F)(F)F)NC(=O)c1ccc(SC(F)(F)F)cc1" }, { "compound_id": 2126073, "pref_name": "BRICICLIB", "inchikey": "LXENKEWVEVKKGV-BQYQJAHWSA-N", "inchi": "InChI=1S/C19H23O10PS/c1-25-14-10-17(27-3)15(18(11-14)28-4)7-8-31(23,24)12-13-5-6-16(26-2)19(9-13)29-30(20,21)22/h5-11H,12H2,1-4H3,(H2,20,21,22)/b8-7+", "smiles": "COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(OP(=O)(O)O)c2)c(OC)c1" }, { "compound_id": 2324759, "pref_name": "ONAMETOSTAT", "inchikey": "DBSMLQTUDJVICQ-CJODITQLSA-N", "inchi": "InChI=1S/C22H23BrN6O2/c23-15-8-12-3-1-11(7-16(12)28-21(15)25)2-4-13-9-17(19(31)18(13)30)29-6-5-14-20(24)26-10-27-22(14)29/h1,3,5-8,10,13,17-19,30-31H,2,4,9H2,(H2,25,28)(H2,24,26,27)/t13-,17+,18+,19-/m0/s1", "smiles": "Nc1nc2cc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Br" }, { "compound_id": 2321382, "pref_name": "PAPAVERETUM", "inchikey": "LGFMXOTUSSVQJV-LYAFVJFSSA-N", "inchi": "InChI=1S/C20H21NO4.C18H21NO3.C17H19NO3.3ClH/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16;1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;;;/h5-8,10-12H,9H2,1-4H3;3-6,11-13,17,20H,7-9H2,1-2H3;2-5,10-11,13,16,19-20H,6-8H2,1H3;3*1H/t;11-,12+,13-,17?,18-;10-,11+,13-,16-,17-;;;/m.00.../s1", "smiles": "CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.COc1ccc2c3c1OC1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314.Cl.Cl.Cl" }, { "compound_id": 2127933, "pref_name": "PROPRANOLOL", "inchikey": "AQHHHDLHHXJYJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3", "smiles": "CC(C)NCC(O)COc1cccc2ccccc12" }, { "compound_id": 2125428, "pref_name": "TESTOLACTONE", "inchikey": "BPEWUONYVDABNZ-DZBHQSCQSA-N", "inchi": "InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CCC(=O)O2" }, { "compound_id": 2132248, "pref_name": "TRICLOSAN", "inchikey": "XEFQLINVKFYRCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H", "smiles": "Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl" }, { "compound_id": 2319573, "pref_name": "BICARBONATE", "inchikey": "BVKZGUZCCUSVTD-UHFFFAOYSA-N", "inchi": "InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)", "smiles": "O=C(O)O" }, { "compound_id": 2127812, "pref_name": "PHENDIMETRAZINE", "inchikey": "MFOCDFTXLCYLKU-CMPLNLGQSA-N", "inchi": "InChI=1S/C12H17NO/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t10-,12+/m0/s1", "smiles": "C[C@H]1[C@H](c2ccccc2)OCCN1C" }, { "compound_id": 2324017, "pref_name": "LANICEMINE", "inchikey": "FWUQWDCOOWEXRY-ZDUSSCGKSA-N", "inchi": "InChI=1S/C13H14N2/c14-13(11-6-2-1-3-7-11)10-12-8-4-5-9-15-12/h1-9,13H,10,14H2/t13-/m0/s1", "smiles": "N[C@@H](Cc1ccccn1)c1ccccc1" }, { "compound_id": 2320643, "pref_name": "AC-430", "inchikey": "DCRWIATZWHLIPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16FN5O/c1-11-10-16(25-24-11)22-18-14-4-2-3-5-15(14)21-19(23-18)17(26)12-6-8-13(20)9-7-12/h2-10,17,26H,1H3,(H2,21,22,23,24,25)", "smiles": "Cc1cc(Nc2nc(C(O)c3ccc(F)cc3)nc3ccccc23)n[nH]1" }, { "compound_id": 2321450, "pref_name": "GABEXATE", "inchikey": "YKGYIDJEEQRWQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23N3O4/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18/h7-10H,2-6,11H2,1H3,(H4,17,18,19)", "smiles": "CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1" }, { "compound_id": 2138288, "pref_name": "4-FLUOROBENZYLPROPIONIC ACID", "inchikey": "WUYWHIAAQYQKPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9FO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)", "smiles": "O=C(O)CCC(=O)c1ccc(F)cc1" }, { "compound_id": 2125038, "pref_name": "PRAMIPEXOLE DIHYDROCHLORIDE", "inchikey": "APVQOOKHDZVJEX-QTPLPEIMSA-N", "inchi": "InChI=1S/C10H17N3S.2ClH.H2O/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8;;;/h7,12H,2-6H2,1H3,(H2,11,13);2*1H;1H2/t7-;;;/m0.../s1", "smiles": "CCCN[C@H]1CCc2nc(N)sc2C1.Cl.Cl.O" }, { "compound_id": 2138306, "pref_name": "(4E,6Z,8S,9S,10E,12R,13R,14S,16R)-19-(2-(DIMETHYLAMINO)-1-HYDROXYETHYLAMINO)-13-HYDROXY-12,16-BIS(HYDROXYMETHYL)-8,14-DIMETHOXY-4,10-DIMETHYL-3,20,22-TRIOXO-2-AZABICYCLO[16.3.1]DOCOSA-1(21),4,6,10,18-PENTAEN-9-YL CARBAMATE", "inchikey": "XMPLFHWBGPQLBU-WVMULNPOSA-N", "inchi": "InChI=1S/C32H48N4O11/c1-17-8-7-9-24(45-5)30(47-32(33)44)18(2)10-20(16-38)28(41)25(46-6)12-19(15-37)11-21-27(35-26(40)14-36(3)4)23(39)13-22(29(21)42)34-31(17)43/h7-10,13,19-20,24-26,28,30,35,37-38,40-41H,11-12,14-16H2,1-6H3,(H2,33,44)(H,34,43)/b9-7-,17-8+,18-10+/t19-,20-,24+,25+,26?,28-,30+/m1/s1", "smiles": "CO[C@H]1/C=C\\C=C(/C)C(=O)NC2=CC(=O)C(NC(O)CN(C)C)=C(C[C@@H](CO)C[C@H](OC)[C@H](O)[C@@H](CO)/C=C(\\C)[C@@H]1OC(N)=O)C2=O" }, { "compound_id": 2321239, "pref_name": "METHYLPYRROLIDONE", "inchikey": "SECXISVLQFMRJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3", "smiles": "CN1CCCC1=O" }, { "compound_id": 2318823, "pref_name": "VAPITADINE DIHYDROCHLORIDE", "inchikey": "BOYLPLUVCXUHDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N4O.2ClH/c18-15(22)14-11-20-16-17(6-8-19-9-7-17)13-4-2-1-3-12(13)5-10-21(14)16;;/h1-4,11,19H,5-10H2,(H2,18,22);2*1H", "smiles": "Cl.Cl.NC(=O)c1cnc2n1CCc1ccccc1C21CCNCC1" }, { "compound_id": 2128672, "pref_name": "VINDESINE SULFATE", "inchikey": "COFJBSXICYYSKG-FJFFLIEUSA-N", "inchi": "InChI=1S/C43H55N5O7.H2O4S/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50;1-5(2,3)4/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50);(H2,1,2,3,4)/t25-,34+,35-,36-,39+,40-,41-,42+,43+;/m1./s1", "smiles": "CC[C@]1(O)C[C@H]2C[N@](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O" }, { "compound_id": 2126752, "pref_name": "FLURAZEPAM", "inchikey": "SAADBVWGJQAEFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3", "smiles": "CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21" }, { "compound_id": 2138202, "pref_name": "4-(2-HYDROXY-3-ISOPROPYLAMINOPROPOXY)PHENYLACETIC ACID", "inchikey": "PUQIRTNPJRFRCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18)", "smiles": "CC(C)NCC(O)COc1ccc(CC(=O)O)cc1" }, { "compound_id": 2137873, "pref_name": "(S)-6-O-WARFARIN GLUCURONIDE", "inchikey": "WVBVHLXQTOAFHW-RCHFDKJZSA-N", "inchi": "InChI=1S/C25H24O11/c1-11(26)9-14(12-5-3-2-4-6-12)17-18(27)15-10-13(7-8-16(15)35-24(17)33)34-25-21(30)19(28)20(29)22(36-25)23(31)32/h2-8,10,14,19-22,25,27-30H,9H2,1H3,(H,31,32)/t14-,19-,20-,21+,22-,25?/m0/s1", "smiles": "CC(=O)C[C@@H](c1ccccc1)c1c(O)c2cc(OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc2oc1=O" }, { "compound_id": 2137845, "pref_name": "3-HYDROXYPROMAZINE", "inchikey": "FCWHSDRYYOAXGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2OS/c1-18(2)10-5-11-19-14-6-3-4-7-16(14)21-17-12-13(20)8-9-15(17)19/h3-4,6-9,12,20H,5,10-11H2,1-2H3", "smiles": "CN(C)CCCN1c2ccccc2Sc2cc(O)ccc21" }, { "compound_id": 2128413, "pref_name": "TEMOPORFIN", "inchikey": "KSXLETNRCMCRAQ-LWQDQPMZSA-N", "inchi": "InChI=1S/C44H32N4O4/c49-29-9-1-5-25(21-29)41-33-13-15-35(45-33)42(26-6-2-10-30(50)22-26)37-17-19-39(47-37)44(28-8-4-12-32(52)24-28)40-20-18-38(48-40)43(36-16-14-34(41)46-36)27-7-3-11-31(51)23-27/h1-17,19,21-24,45-46,49-52H,18,20H2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-", "smiles": "Oc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc2CC4)C=C3)c1" }, { "compound_id": 2122820, "pref_name": "ABACAVIR SULFATE", "inchikey": "MBFKCGGQTYQTLR-SCYNACPDSA-N", "inchi": "InChI=1S/C14H18N6O.H2O4S/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21;1-5(2,3)4/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19);(H2,1,2,3,4)/t8-,10+;/m1./s1", "smiles": "Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1.O=S(=O)(O)O" }, { "compound_id": 2127137, "pref_name": "LANINAMIVIR OCTANOATE", "inchikey": "UKTIJASCFRNWCB-RMIBSVFLSA-N", "inchi": "InChI=1S/C21H36N4O8/c1-4-5-6-7-8-9-16(28)32-11-14(27)18(31-3)19-17(24-12(2)26)13(25-21(22)23)10-15(33-19)20(29)30/h10,13-14,17-19,27H,4-9,11H2,1-3H3,(H,24,26)(H,29,30)(H4,22,23,25)/t13-,14+,17+,18+,19+/m0/s1", "smiles": "CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O" }, { "compound_id": 2123730, "pref_name": "DIVALPROEX SODIUM", "inchikey": "MSRILKIQRXUYCT-UHFFFAOYSA-M", "inchi": "InChI=1S/2C8H16O2.Na/c2*1-3-5-7(6-4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+1/p-1", "smiles": "CCCC(CCC)C(=O)O.CCCC(CCC)C(=O)[O-].[Na+]" }, { "compound_id": 2318816, "pref_name": "TYROPANOIC ACID", "inchikey": "YMOXVLQZFAUUKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22)", "smiles": "CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I" }, { "compound_id": 2123905, "pref_name": "ESTROPIPATE", "inchikey": "HZEQBCVBILBTEP-ZFINNJDLSA-N", "inchi": "InChI=1S/C18H22O5S.C4H10N2/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;1-2-6-4-3-5-1/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22);5-6H,1-4H2/t14-,15-,16+,18+;/m1./s1", "smiles": "C1CNCCN1.C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O" }, { "compound_id": 2324029, "pref_name": "FELCISETRAG", "inchikey": "MZOITCJKGUIQEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H37N5O3/c1-17(2)23-27-21-6-4-5-20(22(21)28-23)24(31)26-15-18-7-11-29(12-8-18)16-19-9-13-30(14-10-19)25(32)33-3/h4-6,17-19H,7-16H2,1-3H3,(H,26,31)(H,27,28)", "smiles": "COC(=O)N1CCC(CN2CCC(CNC(=O)c3cccc4[nH]c(C(C)C)nc34)CC2)CC1" }, { "compound_id": 2320479, "pref_name": "CHF4227", "inchikey": "ZUDXUNPSRMREOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H33NO4/c1-33-25-12-7-23(8-13-25)29-21-35-30-20-24(32)9-14-27(30)28(29)19-22-5-10-26(11-6-22)34-18-17-31-15-3-2-4-16-31/h5-14,20,32H,2-4,15-19,21H2,1H3", "smiles": "COc1ccc(C2=C(Cc3ccc(OCCN4CCCCC4)cc3)c3ccc(O)cc3OC2)cc1" }, { "compound_id": 2124844, "pref_name": "OSELTAMIVIR PHOSPHATE", "inchikey": "PGZUMBJQJWIWGJ-ONAKXNSWSA-N", "inchi": "InChI=1S/C16H28N2O4.H3O4P/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19;1-5(2,3)4/h9,12-15H,5-8,17H2,1-4H3,(H,18,19);(H3,1,2,3,4)/t13-,14+,15+;/m0./s1", "smiles": "CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1.O=P(O)(O)O" }, { "compound_id": 2128718, "pref_name": "ZABOFLOXACIN", "inchikey": "ZNPOCLHDJCAZAH-OEAKJJBVSA-N", "inchi": "InChI=1S/C19H20FN5O4/c1-29-23-14-6-24(9-19(14)7-21-8-19)17-13(20)4-11-15(26)12(18(27)28)5-25(10-2-3-10)16(11)22-17/h4-5,10,21H,2-3,6-9H2,1H3,(H,27,28)/b23-14+", "smiles": "CO/N=C1\\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC12CNC2" }, { "compound_id": 2128588, "pref_name": "UK-396,082", "inchikey": "OTDGPKRCQXSTPV-JTQLQIEISA-N", "inchi": "InChI=1S/C12H21N3O2/c1-2-6-15-8-11(14-9-15)7-10(12(16)17)4-3-5-13/h8-10H,2-7,13H2,1H3,(H,16,17)/t10-/m0/s1", "smiles": "CCCn1cnc(C[C@H](CCCN)C(=O)O)c1" }, { "compound_id": 2324072, "pref_name": "ELTANEXOR", "inchikey": "JFBAVWVBLRIWHM-AWNIVKPZSA-N", "inchi": "InChI=1S/C17H10F6N6O/c18-16(19,20)11-1-9(2-12(3-11)17(21,22)23)15-27-8-29(28-15)6-13(14(24)30)10-4-25-7-26-5-10/h1-8H,(H2,24,30)/b13-6+", "smiles": "NC(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncnc1" }, { "compound_id": 2321554, "pref_name": "ZD-6126", "inchikey": "UGBMEXLBFDAOGL-INIZCTEOSA-N", "inchi": "InChI=1S/C20H24NO8P/c1-11(22)21-16-8-5-12-9-17(26-2)19(27-3)20(28-4)18(12)14-7-6-13(10-15(14)16)29-30(23,24)25/h6-7,9-10,16H,5,8H2,1-4H3,(H,21,22)(H2,23,24,25)/t16-/m0/s1", "smiles": "COc1cc2c(c(OC)c1OC)-c1ccc(OP(=O)(O)O)cc1[C@@H](NC(C)=O)CC2" }, { "compound_id": 2319324, "pref_name": "DEUTIVACAFTOR", "inchikey": "PURKAOJPTOLRMP-ASMGOKTBSA-N", "inchi": "InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)/i4D3,5D3,6D3", "smiles": "[2H]C([2H])([2H])C(c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)(C([2H])([2H])[2H])C([2H])([2H])[2H]" }, { "compound_id": 2127195, "pref_name": "LEVOTHYROXINE", "inchikey": "XUIIKFGFIJCVMT-LBPRGKRZSA-N", "inchi": "InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1", "smiles": "N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O" }, { "compound_id": 2123759, "pref_name": "DOXYCYCLINE HYCLATE", "inchikey": "HALQELOKLVRWRI-VDBOFHIQSA-N", "inchi": "InChI=1S/2C22H24N2O8.C2H6O.2ClH.H2O/c2*1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;1-2-3;;;/h2*4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);3H,2H2,1H3;2*1H;1H2/t2*7-,10+,14+,15-,17-,22-;;;;/m00..../s1", "smiles": "CCO.C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.Cl.Cl.O" }, { "compound_id": 2125449, "pref_name": "THIOPENTAL SODIUM", "inchikey": "AWLILQARPMWUHA-UHFFFAOYSA-M", "inchi": "InChI=1S/C11H18N2O2S.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1", "smiles": "CCCC(C)C1(CC)C(=O)N=C([S-])NC1=O.[Na+]" }, { "compound_id": 2321974, "pref_name": "TEPILAMIDE FUMARATE", "inchikey": "AKUGRXRLHCCENI-VOTSOKGWSA-N", "inchi": "InChI=1S/C11H17NO5/c1-4-12(5-2)9(13)8-17-11(15)7-6-10(14)16-3/h6-7H,4-5,8H2,1-3H3/b7-6+", "smiles": "CCN(CC)C(=O)COC(=O)/C=C/C(=O)OC" }, { "compound_id": 2125125, "pref_name": "RANITIDINE", "inchikey": "VMXUWOKSQNHOCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3", "smiles": "CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1" }, { "compound_id": 2324354, "pref_name": "DIATRIZOIC ACID", "inchikey": "YVPYQUNUQOZFHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)", "smiles": "CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I" }, { "compound_id": 2127508, "pref_name": "NELOTANSERIN", "inchikey": "COSPVUFTLGQDQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15BrF2N4O2/c1-25-17(13(19)9-22-25)12-8-11(4-6-16(12)27-2)23-18(26)24-15-5-3-10(20)7-14(15)21/h3-9H,1-2H3,(H2,23,24,26)", "smiles": "COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C" }, { "compound_id": 2124664, "pref_name": "METRONIDAZOLE HYDROCHLORIDE", "inchikey": "FPTPAIQTXYFGJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9N3O3.ClH/c1-5-7-4-6(9(11)12)8(5)2-3-10;/h4,10H,2-3H2,1H3;1H", "smiles": "Cc1ncc([N+](=O)[O-])n1CCO.Cl" }, { "compound_id": 2320620, "pref_name": "PILARALISIB", "inchikey": "MQMKRQLTIWPEDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16N6O2S2/c1-13-6-9-15(10-7-13)31(28,29)27-21-20(23-16-4-2-3-5-17(16)24-21)22-14-8-11-18-19(12-14)26-30-25-18/h2-12H,1H3,(H,22,23)(H,24,27)", "smiles": "Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3nsnc3c2)cc1" }, { "compound_id": 2127524, "pref_name": "NEROFE", "inchikey": "FNQVICDIQNFNHD-NBFSZNPRSA-N", "inchi": "InChI=1S/C96H129N21O20/c1-52(2)41-71(85(126)110-74(46-59-49-103-66-31-17-14-28-62(59)66)88(129)106-69(36-37-79(121)122)84(125)105-68(34-21-39-101-96(99)100)83(124)107-70(95(136)137)33-19-20-38-97)111-92(133)81(55(6)120)116-90(131)77(51-118)114-91(132)78-35-22-40-117(78)94(135)76(42-53(3)4)113-87(128)72(43-56-23-9-7-10-24-56)109-86(127)73(44-57-25-11-8-12-26-57)112-93(134)80(54(5)119)115-89(130)75(47-60-50-104-67-32-18-15-29-63(60)67)108-82(123)64(98)45-58-48-102-65-30-16-13-27-61(58)65/h7-18,23-32,48-50,52-55,64,68-78,80-81,102-104,118-120H,19-22,33-47,51,97-98H2,1-6H3,(H,105,125)(H,106,129)(H,107,124)(H,108,123)(H,109,127)(H,110,126)(H,111,133)(H,112,134)(H,113,128)(H,114,132)(H,115,130)(H,116,131)(H,121,122)(H,136,137)(H4,99,100,101)/t54?,55?,64-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,80-,81-/m1/s1", "smiles": "CC(C)C[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CO)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(C)O)C(C)O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)C(=O)O" }, { "compound_id": 2324219, "pref_name": "EFLORNITHINE HYDROCHLORIDE", "inchikey": "FJPAMFNRCFEGSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12F2N2O2.ClH.H2O/c7-4(8)6(10,5(11)12)2-1-3-9;;/h4H,1-3,9-10H2,(H,11,12);1H;1H2", "smiles": "Cl.NCCCC(N)(C(=O)O)C(F)F.O" }, { "compound_id": 2126455, "pref_name": "DEXTROAMPHETAMINE", "inchikey": "KWTSXDURSIMDCE-QMMMGPOBSA-N", "inchi": "InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m0/s1", "smiles": "C[C@H](N)Cc1ccccc1" }, { "compound_id": 2138097, "pref_name": "6'-HYDROXY-BUSPIRONE", "inchikey": "KOZNAHJIJGCFJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H31N5O3/c27-17-16-21(6-1-2-7-21)18(28)19(29)26(17)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9,18,28H,1-4,6-7,10-16H2", "smiles": "O=C1CC2(CCCC2)C(O)C(=O)N1CCCCN1CCN(c2ncccn2)CC1" }, { "compound_id": 2128429, "pref_name": "TERBUTALINE", "inchikey": "XWTYSIMOBUGWOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3", "smiles": "CC(C)(C)NCC(O)c1cc(O)cc(O)c1" }, { "compound_id": 2126514, "pref_name": "DOXEPIN", "inchikey": "ODQWQRRAPPTVAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3", "smiles": "CN(C)CCC=C1c2ccccc2COc2ccccc21" }, { "compound_id": 2323806, "pref_name": "ANTINEOPLASTON A10", "inchikey": "OQGRFQCUGLKSAV-JTQLQIEISA-N", "inchi": "InChI=1S/C13H14N2O3/c16-11-7-6-10(13(18)15-11)14-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,17)(H,15,16,18)/t10-/m0/s1", "smiles": "O=C1CC[C@H](NC(=O)Cc2ccccc2)C(=O)N1" }, { "compound_id": 2321748, "pref_name": "ENDOTHELIN", "inchikey": "ZUBDGKVDJUIMQQ-UBFCDGJISA-N", "inchi": "InChI=1S/C109H159N25O32S5/c1-12-56(9)87(107(163)125-76(109(165)166)39-60-43-113-65-24-18-17-23-63(60)65)134-108(164)88(57(10)13-2)133-99(155)75(42-85(143)144)123-94(150)70(36-54(5)6)118-97(153)73(40-61-44-112-52-114-61)121-103(159)80-49-169-168-48-64(111)89(145)126-77(45-135)102(158)131-81-50-170-171-51-82(105(161)132-86(55(7)8)106(162)124-72(38-59-26-28-62(138)29-27-59)95(151)120-71(96(152)130-80)37-58-21-15-14-16-22-58)129-91(147)67(30-31-83(139)140)116-90(146)66(25-19-20-33-110)115-98(154)74(41-84(141)142)122-92(148)68(32-34-167-11)117-93(149)69(35-53(3)4)119-100(156)78(46-136)127-101(157)79(47-137)128-104(81)160/h14-18,21-24,26-29,43-44,52-57,64,66-82,86-88,113,135-138H,12-13,19-20,25,30-42,45-51,110-111H2,1-11H3,(H,112,114)(H,115,154)(H,116,146)(H,117,149)(H,118,153)(H,119,156)(H,120,151)(H,121,159)(H,122,148)(H,123,150)(H,124,162)(H,125,163)(H,126,145)(H,127,157)(H,128,160)(H,129,147)(H,130,152)(H,131,158)(H,132,161)(H,133,155)(H,134,164)(H,139,140)(H,141,142)(H,143,144)(H,165,166)/t56-,57-,64+,66-,67-,68-,69+,70-,71-,72+,73-,74+,75-,76-,77+,78-,79+,80-,81-,82+,86-,87-,88-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC" }, { "compound_id": 2128738, "pref_name": "ZOSUQUIDAR TRIHYDROCHLORIDE", "inchikey": "ZPFVQKPWGDRLHL-WITOOOCMSA-N", "inchi": "InChI=1S/C32H31F2N3O2.3ClH/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27;;;/h1-14,21,29-31,38H,15-20H2;3*1H/t21-,29-,30+,31-;;;/m1.../s1", "smiles": "Cl.Cl.Cl.O[C@@H](COc1cccc2ncccc12)CN1CCN([C@@H]2c3ccccc3[C@@H]3[C@H](c4ccccc42)C3(F)F)CC1" }, { "compound_id": 2133567, "pref_name": "TRAZODONE", "inchikey": "PHLBKPHSAVXXEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2", "smiles": "O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12" }, { "compound_id": 2128609, "pref_name": "VABICASERIN", "inchikey": "NPTIPEQJIDTVKR-STQMWFEESA-N", "inchi": "InChI=1S/C15H20N2/c1-3-11-9-16-7-8-17-10-12-4-2-5-13(12)14(6-1)15(11)17/h1,3,6,12-13,16H,2,4-5,7-10H2/t12-,13-/m0/s1", "smiles": "c1cc2c3c(c1)[C@H]1CCC[C@H]1CN3CCNC2" }, { "compound_id": 2127242, "pref_name": "LORECIVIVINT", "inchikey": "AQDWDWAYVBQMAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H24FN7O/c1-16(2)8-26(38)33-21-10-19(12-31-13-21)17-6-7-24-22(11-17)28(37-36-24)29-34-25-15-32-14-23(27(25)35-29)18-4-3-5-20(30)9-18/h3-7,9-16H,8H2,1-2H3,(H,33,38)(H,34,35)(H,36,37)", "smiles": "CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5cncc(-c6cccc(F)c6)c5[nH]4)c3c2)c1" }, { "compound_id": 2320767, "pref_name": "CIFORADENANT", "inchikey": "KURQKNMKCGYWRJ-HNNXBMFYSA-N", "inchi": "InChI=1S/C20H21N7O3/c1-12-5-6-16(30-12)17-18-19(24-20(21)23-17)27(26-25-18)9-13-3-2-4-14(22-13)10-29-15-7-8-28-11-15/h2-6,15H,7-11H2,1H3,(H2,21,23,24)/t15-/m0/s1", "smiles": "Cc1ccc(-c2nc(N)nc3c2nnn3Cc2cccc(CO[C@H]3CCOC3)n2)o1" }, { "compound_id": 2318761, "pref_name": "APLINDORE FUMARATE", "inchikey": "GELJVTSEGKGLDF-QDSMGTAFSA-N", "inchi": "InChI=1S/C18H18N2O3.C4H4O4/c21-17-8-14-15(20-17)6-7-16-18(14)23-13(11-22-16)10-19-9-12-4-2-1-3-5-12;5-3(6)1-2-4(7)8/h1-7,13,19H,8-11H2,(H,20,21);1-2H,(H,5,6)(H,7,8)/b;2-1+/t13-;/m0./s1", "smiles": "O=C(O)/C=C/C(=O)O.O=C1Cc2c(ccc3c2O[C@@H](CNCc2ccccc2)CO3)N1" }, { "compound_id": 2137919, "pref_name": "ALPHA-METHYLDOPAMINE", "inchikey": "KSRGADMGIRTXAF-LURJTMIESA-N", "inchi": "InChI=1S/C9H13NO2/c1-6(10)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4,10H2,1H3/t6-/m0/s1", "smiles": "C[C@H](N)Cc1ccc(O)c(O)c1" }, { "compound_id": 2126968, "pref_name": "IDALOPIRDINE", "inchikey": "YBAWYTYNMZWMMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19F5N2O/c21-15-4-5-17-14(11-27-18(17)9-15)6-7-26-10-13-2-1-3-16(8-13)28-12-20(24,25)19(22)23/h1-5,8-9,11,19,26-27H,6-7,10,12H2", "smiles": "Fc1ccc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c2c1" }, { "compound_id": 2324874, "pref_name": "AZD3965", "inchikey": "PRNXOFBDXNTIFG-FQEVSTJZSA-N", "inchi": "InChI=1S/C21H24F3N5O5S/c1-9(2)29-18-14(16(30)27(5)19(29)32)13(17(31)28-7-20(4,33)8-34-28)12(35-18)6-11-10(3)25-26-15(11)21(22,23)24/h9,33H,6-8H2,1-5H3,(H,25,26)/t20-/m0/s1", "smiles": "Cc1[nH]nc(C(F)(F)F)c1Cc1sc2c(c1C(=O)N1C[C@](C)(O)CO1)c(=O)n(C)c(=O)n2C(C)C" }, { "compound_id": 2319419, "pref_name": "BOSWELLIC ACID", "inchikey": "NBGQZFQREPIKMG-PONOSELZSA-N", "inchi": "InChI=1S/C30H48O3/c1-18-10-13-26(3)16-17-28(5)20(24(26)19(18)2)8-9-21-27(4)14-12-23(31)30(7,25(32)33)22(27)11-15-29(21,28)6/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22-,23-,24+,26-,27-,28-,29-,30-/m1/s1", "smiles": "C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12" }, { "compound_id": 2324625, "pref_name": "CH-1504", "inchikey": "NAWXUBYGYWOOIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23N5O5/c1-12(21(30)31)10-18(22(32)33)26-20(29)15-7-4-13(5-8-15)2-3-14-6-9-17-16(11-14)19(24)28-23(25)27-17/h4-9,11,18H,1-3,10H2,(H,26,29)(H,30,31)(H,32,33)(H4,24,25,27,28)", "smiles": "C=C(CC(NC(=O)c1ccc(CCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)O)C(=O)O" }, { "compound_id": 2123734, "pref_name": "DOCOSANOL", "inchikey": "NOPFSRXAKWQILS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCO" }, { "compound_id": 2125583, "pref_name": "VARENICLINE TARTRATE", "inchikey": "TWYFGYXQSYOKLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N3.C4H6O6/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1;5-1(3(7)8)2(6)4(9)10/h1-2,4-5,8-9,14H,3,6-7H2;1-2,5-6H,(H,7,8)(H,9,10)", "smiles": "O=C(O)C(O)C(O)C(=O)O.c1cnc2cc3c(cc2n1)C1CNCC3C1" }, { "compound_id": 2319191, "pref_name": "BERUBICIN HYDROCHLORIDE", "inchikey": "GPMIHHFZKBVWAZ-LMMKTYIZSA-N", "inchi": "InChI=1S/C34H35NO11.ClH/c1-16-33(44-15-17-7-4-3-5-8-17)20(35)11-24(45-16)46-22-13-34(42,23(37)14-36)12-19-26(22)32(41)28-27(30(19)39)29(38)18-9-6-10-21(43-2)25(18)31(28)40;/h3-10,16,20,22,24,33,36,39,41-42H,11-15,35H2,1-2H3;1H/t16-,20-,22-,24-,33+,34-;/m0./s1", "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](OCc2ccccc2)[C@H](C)O1.Cl" }, { "compound_id": 2322306, "pref_name": "TT-301", "inchikey": "ZPJGUEPHFXPAQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21N7/c1-2-5-19(6-3-1)21-17-20(18-7-11-24-12-8-18)22(28-27-21)29-13-15-30(16-14-29)23-25-9-4-10-26-23/h1-12,17H,13-16H2", "smiles": "c1ccc(-c2cc(-c3ccncc3)c(N3CCN(c4ncccn4)CC3)nn2)cc1" }, { "compound_id": 2125836, "pref_name": "ARGININE", "inchikey": "ODKSFYDXXFIFQN-BYPYZUCNSA-N", "inchi": "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1", "smiles": "N=C(N)NCCC[C@H](N)C(=O)O" }, { "compound_id": 2133675, "pref_name": "BORIC ACID", "inchikey": "KGBXLFKZBHKPEV-UHFFFAOYSA-N", "inchi": "InChI=1S/BH3O3/c2-1(3)4/h2-4H", "smiles": "OB(O)O" }, { "compound_id": 2321584, "pref_name": "CAMPTOTHECIN-20-O-PROPIONATE", "inchikey": "YCNIQYLWIPCLNY-QHCPKHFHSA-N", "inchi": "InChI=1S/C23H20N2O5/c1-3-19(26)30-23(4-2)16-10-18-20-14(9-13-7-5-6-8-17(13)24-20)11-25(18)21(27)15(16)12-29-22(23)28/h5-10H,3-4,11-12H2,1-2H3/t23-/m0/s1", "smiles": "CCC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1" }, { "compound_id": 2127927, "pref_name": "PROPAFENONE", "inchikey": "JWHAUXFOSRPERK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3", "smiles": "CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1" }, { "compound_id": 2127521, "pref_name": "NERATINIB", "inchikey": "JWNPDZNEKVCWMY-VQHVLOKHSA-N", "inchi": "InChI=1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+", "smiles": "CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C" }, { "compound_id": 2127682, "pref_name": "PALOVAROTENE", "inchikey": "YTFHCXIPDIHOIA-DHZHZOJOSA-N", "inchi": "InChI=1S/C27H30N2O2/c1-26(2)12-13-27(3,4)24-17-22(18-29-15-5-14-28-29)21(16-23(24)26)11-8-19-6-9-20(10-7-19)25(30)31/h5-11,14-17H,12-13,18H2,1-4H3,(H,30,31)/b11-8+", "smiles": "CC1(C)CCC(C)(C)c2cc(Cn3cccn3)c(/C=C/c3ccc(C(=O)O)cc3)cc21" }, { "compound_id": 2320200, "pref_name": "DELEOBUVIR SODIUM", "inchikey": "YJADTGFGJMFOLM-KJEVSKRMSA-M", "inchi": "InChI=1S/C34H33BrN6O3.Na/c1-40-26-17-22(10-11-24(26)29(21-6-3-4-7-21)30(40)31-36-18-23(35)19-37-31)32(44)39-34(14-5-15-34)33-38-25-12-8-20(9-13-28(42)43)16-27(25)41(33)2;/h8-13,16-19,21H,3-7,14-15H2,1-2H3,(H,39,44)(H,42,43);/q;+1/p-1/b13-9+;", "smiles": "Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Br)cn5)n(C)c4c3)CCC2)nc2ccc(/C=C/C(=O)[O-])cc21.[Na+]" }, { "compound_id": 2128247, "pref_name": "SOLABEGRON", "inchikey": "LLDXOPKUNJTIRF-QFIPXVFZSA-N", "inchi": "InChI=1S/C23H23ClN2O3/c24-20-8-2-6-18(13-20)22(27)15-25-10-11-26-21-9-3-5-17(14-21)16-4-1-7-19(12-16)23(28)29/h1-9,12-14,22,25-27H,10-11,15H2,(H,28,29)/t22-/m0/s1", "smiles": "O=C(O)c1cccc(-c2cccc(NCCNC[C@H](O)c3cccc(Cl)c3)c2)c1" }, { "compound_id": 2321356, "pref_name": "4-ISOTHIOUREIDOBUTYRONITRILE", "inchikey": "PRDJGNVQBVXXEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9N3S/c6-3-1-2-4-9-5(7)8/h1-2,4H2,(H3,7,8)", "smiles": "N#CCCCSC(=N)N" }, { "compound_id": 2319490, "pref_name": "ADENOSINE PHOSPHATE", "inchikey": "UDMBCSSLTHHNCD-KQYNXXCUSA-N", "inchi": "InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1", "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O" }, { "compound_id": 2324510, "pref_name": "MOLNUPIRAVIR", "inchikey": "HTNPEHXGEKVIHG-QCNRFFRDSA-N", "inchi": "InChI=1S/C13H19N3O7/c1-6(2)12(19)22-5-7-9(17)10(18)11(23-7)16-4-3-8(15-21)14-13(16)20/h3-4,6-7,9-11,17-18,21H,5H2,1-2H3,(H,14,15,20)/t7-,9-,10-,11-/m1/s1", "smiles": "CC(C)C(=O)OC[C@H]1O[C@@H](n2cc/c(=N\\O)[nH]c2=O)[C@H](O)[C@@H]1O" }, { "compound_id": 2320564, "pref_name": "VERCIRNON", "inchikey": "JRWROCIMSDXGOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21ClN2O4S/c1-22(2,3)16-4-7-18(8-5-16)30(28,29)24-20-9-6-17(23)14-19(20)21(26)15-10-12-25(27)13-11-15/h4-14,24H,1-3H3", "smiles": "CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1" }, { "compound_id": 2124740, "pref_name": "NARATRIPTAN HYDROCHLORIDE", "inchikey": "AWEZYKMQFAUBTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25N3O2S.ClH/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14;/h3-4,11-12,14,18-19H,5-10H2,1-2H3;1H", "smiles": "CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1.Cl" }, { "compound_id": 2321213, "pref_name": "BUTETHAL", "inchikey": "STDBAQMTJLUMFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N2O3/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3-6H2,1-2H3,(H2,11,12,13,14,15)", "smiles": "CCCCC1(CC)C(=O)NC(=O)NC1=O" }, { "compound_id": 2126316, "pref_name": "CONTEZOLID ACEFOSAMIL", "inchikey": "JANNTEAGZXJITO-BTQNPOSSSA-M", "inchi": "InChI=1S/C20H18F3N4O8P.Na/c1-11(28)35-36(31,32)27(16-4-7-33-24-16)10-13-9-26(20(30)34-13)15-8-14(21)19(18(23)17(15)22)25-5-2-12(29)3-6-25;/h2,4-5,7-8,13H,3,6,9-10H2,1H3,(H,31,32);/q;+1/p-1/t13-;/m1./s1", "smiles": "CC(=O)OP(=O)([O-])N(C[C@H]1CN(c2cc(F)c(N3C=CC(=O)CC3)c(F)c2F)C(=O)O1)c1ccon1.[Na+]" }, { "compound_id": 2321068, "pref_name": "OXOMEMAZINE", "inchikey": "QTQPVLDZQVPLGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2O2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)23(21,22)18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3", "smiles": "CC(CN(C)C)CN1c2ccccc2S(=O)(=O)c2ccccc21" }, { "compound_id": 2132497, "pref_name": "FLUORODOPA F 18", "inchikey": "PAXWQORCRCBOCU-RPDRGXCHSA-N", "inchi": "InChI=1S/C9H10FNO4/c10-5-3-8(13)7(12)2-4(5)1-6(11)9(14)15/h2-3,6,12-13H,1,11H2,(H,14,15)/t6-/m0/s1/i10-1", "smiles": "N[C@@H](Cc1cc(O)c(O)cc1[18F])C(=O)O" }, { "compound_id": 2127114, "pref_name": "LABETALOL", "inchikey": "SGUAFYQXFOLMHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)", "smiles": "CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1" }, { "compound_id": 2123043, "pref_name": "ARIPIPRAZOLE LAUROXIL", "inchikey": "DDINXHAORAAYAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H51Cl2N3O4/c1-2-3-4-5-6-7-8-9-10-16-35(43)45-28-41-33-27-30(19-17-29(33)18-20-34(41)42)44-26-12-11-21-39-22-24-40(25-23-39)32-15-13-14-31(37)36(32)38/h13-15,17,19,27H,2-12,16,18,20-26,28H2,1H3", "smiles": "CCCCCCCCCCCC(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21" }, { "compound_id": 2318579, "pref_name": "OCTOCRYLENE", "inchikey": "FMJSMJQBSVNSBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3", "smiles": "CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1" }, { "compound_id": 2123762, "pref_name": "DROMOSTANOLONE PROPIONATE", "inchikey": "NOTIQUSPUUHHEH-UXOVVSIBSA-N", "inchi": "InChI=1S/C23H36O3/c1-5-21(25)26-20-9-8-17-16-7-6-15-12-19(24)14(2)13-23(15,4)18(16)10-11-22(17,20)3/h14-18,20H,5-13H2,1-4H3/t14-,15+,16+,17+,18+,20+,22+,23+/m1/s1", "smiles": "CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)[C@H](C)C[C@]4(C)[C@H]3CC[C@]12C" }, { "compound_id": 2319310, "pref_name": "BMS-387032", "inchikey": "OUSFTKFNBAZUKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22)", "smiles": "CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1" }, { "compound_id": 2321452, "pref_name": "MK-0773", "inchikey": "GBEUKTWTUSPHEE-PAWGCEJPSA-N", "inchi": "InChI=1S/C27H34FN5O2/c1-26-11-10-17-15(6-9-21-27(17,2)13-19(28)25(35)33(21)3)16(26)7-8-18(26)24(34)30-14-22-31-20-5-4-12-29-23(20)32-22/h4-5,12-13,15-18,21H,6-11,14H2,1-3H3,(H,30,34)(H,29,31,32)/t15?,16?,17?,18-,21?,26+,27-/m1/s1", "smiles": "CN1C(=O)C(F)=C[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4C(=O)NCc4nc5ncccc5[nH]4)C3CCC12" }, { "compound_id": 2320507, "pref_name": "ADOPRAZINE", "inchikey": "IUVSEUFHPNITEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24FN3O2/c25-21-6-4-19(5-7-21)20-14-18(15-26-16-20)17-27-8-10-28(11-9-27)22-2-1-3-23-24(22)30-13-12-29-23/h1-7,14-16H,8-13,17H2", "smiles": "Fc1ccc(-c2cncc(CN3CCN(c4cccc5c4OCCO5)CC3)c2)cc1" }, { "compound_id": 2138082, "pref_name": "6-HYDROXYNORKETAMINE", "inchikey": "CFBVGSWSOJBYGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14ClNO2/c13-9-5-2-1-4-8(9)12(14)7-3-6-10(15)11(12)16/h1-2,4-5,10,15H,3,6-7,14H2", "smiles": "NC1(c2ccccc2Cl)CCCC(O)C1=O" }, { "compound_id": 2324907, "pref_name": "PF-04776548", "inchikey": "OYKZKGBMHATGTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16FN3O3/c1-25-16-8-12(19)3-2-11(16)10-21-6-4-13-14-5-7-22(24)18(23)17(14)20-9-15(13)21/h2-4,6,8-9,24H,5,7,10H2,1H3", "smiles": "COc1cc(F)ccc1Cn1ccc2c3c(ncc21)C(=O)N(O)CC3" }, { "compound_id": 2324842, "pref_name": "VEBRELTINIB", "inchikey": "QHXLXUIZUCJRKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15F3N8/c1-29-9-11-6-14(15(21)7-17(11)27-29)20(22,23)19-26-25-18-5-4-16(28-31(18)19)12-8-24-30(10-12)13-2-3-13/h4-10,13H,2-3H2,1H3", "smiles": "Cn1cc2cc(C(F)(F)c3nnc4ccc(-c5cnn(C6CC6)c5)nn34)c(F)cc2n1" }, { "compound_id": 2129485, "pref_name": "VALGANCICLOVIR", "inchikey": "WPVFJKSGQUFQAP-GKAPJAKFSA-N", "inchi": "InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8?,9-/m0/s1", "smiles": "CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21" }, { "compound_id": 2320768, "pref_name": "INT131", "inchikey": "NMRWDFUZLLQSBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H12Cl4N2O3S/c22-13-5-6-20(16(23)8-13)31(28,29)27-14-9-17(24)21(18(25)10-14)30-15-7-12-3-1-2-4-19(12)26-11-15/h1-11,27H", "smiles": "O=S(=O)(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1ccc(Cl)cc1Cl" }, { "compound_id": 2126069, "pref_name": "BREMELANOTIDE", "inchikey": "FFHBJDQSGDNCIV-MFVUMRCOSA-N", "inchi": "InChI=1S/C50H68N14O10/c1-3-4-16-35(58-29(2)65)43(67)64-41-25-42(66)54-20-11-10-18-37(49(73)74)60-46(70)39(23-31-26-56-34-17-9-8-15-33(31)34)62-44(68)36(19-12-21-55-50(51)52)59-45(69)38(22-30-13-6-5-7-14-30)61-47(71)40(63-48(41)72)24-32-27-53-28-57-32/h5-9,13-15,17,26-28,35-41,56H,3-4,10-12,16,18-25H2,1-2H3,(H,53,57)(H,54,66)(H,58,65)(H,59,69)(H,60,70)(H,61,71)(H,62,68)(H,63,72)(H,64,67)(H,73,74)(H4,51,52,55)/t35-,36-,37-,38+,39-,40-,41-/m0/s1", "smiles": "CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O" }, { "compound_id": 2124350, "pref_name": "IOPHENDYLATE", "inchikey": "LAYLQVBQIBQVLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H29IO2/c1-3-22-19(21)11-9-7-5-4-6-8-10-16(2)17-12-14-18(20)15-13-17/h12-16H,3-11H2,1-2H3", "smiles": "CCOC(=O)CCCCCCCCC(C)c1ccc(I)cc1" }, { "compound_id": 2125818, "pref_name": "APLINDORE", "inchikey": "DYJIKHYBKVODAC-ZDUSSCGKSA-N", "inchi": "InChI=1S/C18H18N2O3/c21-17-8-14-15(20-17)6-7-16-18(14)23-13(11-22-16)10-19-9-12-4-2-1-3-5-12/h1-7,13,19H,8-11H2,(H,20,21)/t13-/m0/s1", "smiles": "O=C1Cc2c(ccc3c2O[C@@H](CNCc2ccccc2)CO3)N1" }, { "compound_id": 2125057, "pref_name": "PRIMAQUINE PHOSPHATE", "inchikey": "GJOHLWZHWQUKAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21N3O.2H3O4P/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14;2*1-5(2,3)4/h4,6,8-11,18H,3,5,7,16H2,1-2H3;2*(H3,1,2,3,4)", "smiles": "COc1cc(NC(C)CCCN)c2ncccc2c1.O=P(O)(O)O.O=P(O)(O)O" }, { "compound_id": 2321229, "pref_name": "FLUOROACETATE", "inchikey": "QEWYKACRFQMRMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)", "smiles": "O=C(O)CF" }, { "compound_id": 2123812, "pref_name": "EMPAGLIFLOZIN", "inchikey": "OBWASQILIWPZMG-QZMOQZSNSA-N", "inchi": "InChI=1S/C23H27ClO7/c24-18-6-3-14(23-22(28)21(27)20(26)19(11-25)31-23)10-15(18)9-13-1-4-16(5-2-13)30-17-7-8-29-12-17/h1-6,10,17,19-23,25-28H,7-9,11-12H2/t17-,19+,20+,21-,22+,23-/m0/s1", "smiles": "OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O" }, { "compound_id": 2126731, "pref_name": "FLAVOXATE", "inchikey": "SPIUTQOUKAMGCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3", "smiles": "Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O" }, { "compound_id": 2318849, "pref_name": "TC-2216", "inchikey": "NXIPMBQVNTWEEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17N3/c1-3-11(9-13-6-1)15-8-5-12(10-15)4-2-7-14-12/h1,3,6,9,14H,2,4-5,7-8,10H2", "smiles": "c1cncc(N2CCC3(CCCN3)C2)c1" }, { "compound_id": 2321483, "pref_name": "LOFEPRAMINE", "inchikey": "SAPNXPWPAUFAJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27ClN2O/c1-28(19-26(30)22-13-15-23(27)16-14-22)17-6-18-29-24-9-4-2-7-20(24)11-12-21-8-3-5-10-25(21)29/h2-5,7-10,13-16H,6,11-12,17-19H2,1H3", "smiles": "CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1" }, { "compound_id": 2319264, "pref_name": "GLUCOSAMINE SULFATE POTASSIUM CHLORIDE", "inchikey": "ZFWBIDWLGKGBFH-GFJAXXHFSA-L", "inchi": "InChI=1S/2C6H13NO5.2ClH.2K.H2O4S/c2*7-3-5(10)4(9)2(1-8)12-6(3)11;;;;;1-5(2,3)4/h2*2-6,8-11H,1,7H2;2*1H;;;(H2,1,2,3,4)/q;;;;2*+1;/p-2/t2*2-,3-,4-,5-,6?;;;;;/m11...../s1", "smiles": "N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.O=S(=O)(O)O.[Cl-].[Cl-].[K+].[K+]" }, { "compound_id": 2318632, "pref_name": "VICAGREL", "inchikey": "GNHHCBSBCDGWND-KRWDZBQOSA-N", "inchi": "InChI=1S/C18H18ClNO4S/c1-11(21)24-16-9-12-10-20(8-7-15(12)25-16)17(18(22)23-2)13-5-3-4-6-14(13)19/h3-6,9,17H,7-8,10H2,1-2H3/t17-/m0/s1", "smiles": "COC(=O)[C@H](c1ccccc1Cl)N1CCc2sc(OC(C)=O)cc2C1" }, { "compound_id": 2320377, "pref_name": "PRADIGASTAT SODIUM", "inchikey": "MUZRGKSNUTWRAF-BHQIMSFRSA-M", "inchi": "InChI=1S/C25H24F3N3O2.Na/c26-25(27,28)23-12-10-21(15-30-23)31-20-9-11-22(29-14-20)19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-24(32)33;/h5-12,14-17,31H,1-4,13H2,(H,32,33);/q;+1/p-1/t16-,17-;", "smiles": "O=C([O-])C[C@H]1CC[C@H](c2ccc(-c3ccc(Nc4ccc(C(F)(F)F)nc4)cn3)cc2)CC1.[Na+]" }, { "compound_id": 2127182, "pref_name": "LEVAMISOLE", "inchikey": "HLFSDGLLUJUHTE-SNVBAGLBSA-N", "inchi": "InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1", "smiles": "c1ccc([C@H]2CN3CCSC3=N2)cc1" }, { "compound_id": 2123210, "pref_name": "BISOPROLOL FUMARATE", "inchikey": "RZPZLFIUFMNCLY-WLHGVMLRSA-N", "inchi": "InChI=1S/C18H31NO4.C4H4O4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4;5-3(6)1-2-4(7)8/h5-8,14-15,17,19-20H,9-13H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+", "smiles": "CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.O=C(O)/C=C/C(=O)O" }, { "compound_id": 2133659, "pref_name": "FOSAMPRENAVIR", "inchikey": "MLBVMOWEQCZNCC-OEMFJLHTSA-N", "inchi": "InChI=1S/C25H36N3O9PS/c1-18(2)15-28(39(33,34)22-10-8-20(26)9-11-22)16-24(37-38(30,31)32)23(14-19-6-4-3-5-7-19)27-25(29)36-21-12-13-35-17-21/h3-11,18,21,23-24H,12-17,26H2,1-2H3,(H,27,29)(H2,30,31,32)/t21-,23-,24+/m0/s1", "smiles": "CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1" }, { "compound_id": 2319895, "pref_name": "USISTAPIDE", "inchikey": "WSYALRNYQFNNGP-HKBQPEDESA-N", "inchi": "InChI=1S/C34H31F3N2O3/c1-42-33(41)31(26-7-3-2-4-8-26)39-21-19-24(20-22-39)23-13-17-28(18-14-23)38-32(40)30-10-6-5-9-29(30)25-11-15-27(16-12-25)34(35,36)37/h2-18,24,31H,19-22H2,1H3,(H,38,40)/t31-/m0/s1", "smiles": "COC(=O)[C@H](c1ccccc1)N1CCC(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1" }, { "compound_id": 2123237, "pref_name": "BROMODIPHENHYDRAMINE HYDROCHLORIDE", "inchikey": "ZQDJSWUEGOYDGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20BrNO.ClH/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15;/h3-11,17H,12-13H2,1-2H3;1H", "smiles": "CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1.Cl" }, { "compound_id": 2125235, "pref_name": "SILODOSIN", "inchikey": "PNCPYILNMDWPEY-QGZVFWFLSA-N", "inchi": "InChI=1S/C25H32F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-6,14-15,17,30,32H,4,7-13,16H2,1H3,(H2,29,33)/t17-/m1/s1", "smiles": "C[C@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F" }, { "compound_id": 2319806, "pref_name": "BAICALEIN", "inchikey": "FXNFHKRTJBSTCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H", "smiles": "O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12" }, { "compound_id": 2318707, "pref_name": "MEZLOCILLIN SODIUM", "inchikey": "GTGQRSIMEUWHPA-ZBJAFUORSA-M", "inchi": "InChI=1S/C21H25N5O8S2.Na/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34;/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30);/q;+1/p-1/t12-,13-,14+,17-;/m1./s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+]" }, { "compound_id": 2122876, "pref_name": "ACYCLOVIR SODIUM", "inchikey": "RMLUKZWYIKEASN-UHFFFAOYSA-M", "inchi": "InChI=1S/C8H11N5O3.Na/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14;/h3,14H,1-2,4H2,(H3,9,11,12,15);/q;+1/p-1", "smiles": "Nc1nc([O-])c2ncn(COCCO)c2n1.[Na+]" }, { "compound_id": 2323815, "pref_name": "ASCIMINIB", "inchikey": "VOVZXURTCKPRDQ-CQSZACIVSA-N", "inchi": "InChI=1S/C20H18ClF2N5O3/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30)/t14-/m1/s1", "smiles": "O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cc[nH]n2)c1" }, { "compound_id": 2130997, "pref_name": "IDARUBICIN", "inchikey": "XDXDZDZNSLXDNA-TZNDIEGXSA-N", "inchi": "InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1", "smiles": "CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O" }, { "compound_id": 2125287, "pref_name": "SONIDEGIB PHOSPHATE", "inchikey": "RWIVSVMMGFFZIJ-VWDRLOGHSA-N", "inchi": "InChI=1S/C26H26F3N3O3.2H3O4P/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29;2*1-5(2,3)4/h4-13,16-17H,14-15H2,1-3H3,(H,31,33);2*(H3,1,2,3,4)/t16-,17+;;", "smiles": "Cc1c(C(=O)Nc2ccc(N3C[C@H](C)O[C@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1.O=P(O)(O)O.O=P(O)(O)O" }, { "compound_id": 2123247, "pref_name": "BUPIVACAINE HYDROCHLORIDE", "inchikey": "SIEYLFHKZGLBNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28N2O.ClH/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3;/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21);1H", "smiles": "CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C.Cl" }, { "compound_id": 2126303, "pref_name": "CODEINE PHOSPHATE", "inchikey": "WUXLCJZUUHIXFY-FFHNEAJVSA-N", "inchi": "InChI=1S/C18H21NO3.H3O4P/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;1-5(2,3)4/h3-6,11-13,17,20H,7-9H2,1-2H3;(H3,1,2,3,4)/t11-,12+,13-,17-,18-;/m0./s1", "smiles": "COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314.O=P(O)(O)O" }, { "compound_id": 2124734, "pref_name": "NAPHAZOLINE HYDROCHLORIDE", "inchikey": "DJDFFEBSKJCGHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2.ClH/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14;/h1-7H,8-10H2,(H,15,16);1H", "smiles": "Cl.c1ccc2c(CC3=NCCN3)cccc2c1" }, { "compound_id": 2127678, "pref_name": "PALBOCICLIB ISETHIONATE", "inchikey": "LYYVFHRFIJKPOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29N7O2.C2H6O4S/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32;3-1-2-7(4,5)6/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29);3H,1-2H2,(H,4,5,6)", "smiles": "CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O.O=S(=O)(O)CCO" }, { "compound_id": 2123217, "pref_name": "BORTEZOMIB", "inchikey": "GXJABQQUPOEUTA-RDJZCZTQSA-N", "inchi": "InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1", "smiles": "CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O" }, { "compound_id": 2124459, "pref_name": "LEVALLORPHAN TARTRATE", "inchikey": "FWMLYVACGDQRFU-MBHUSPCXSA-N", "inchi": "InChI=1S/C19H25NO.C4H6O6/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19;5-1(3(7)8)2(6)4(9)10/h2,6-7,13,16,18,21H,1,3-5,8-12H2;1-2,5-6H,(H,7,8)(H,9,10)/t16-,18+,19+;/m0./s1", "smiles": "C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13.O=C(O)C(O)C(O)C(=O)O" }, { "compound_id": 2124405, "pref_name": "KETOPROFEN", "inchikey": "DKYWVDODHFEZIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)", "smiles": "CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1" }, { "compound_id": 2319627, "pref_name": "PRANLUKAST", "inchikey": "NBQKINXMPLXUET-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H23N5O4/c33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32)", "smiles": "O=C(Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12)c1ccc(OCCCCc2ccccc2)cc1" }, { "compound_id": 2128257, "pref_name": "SOR-C13", "inchikey": "LGANPTNILMNMES-TVNHODDRSA-N", "inchi": "InChI=1S/C72H116N20O19/c1-39(2)31-48(84-63(102)49(33-42-17-8-7-9-18-42)85-60(99)46(24-25-56(94)95)81-59(98)44(75)19-10-12-26-73)62(101)88-52(34-43-36-78-38-80-43)70(109)92-30-16-23-55(92)67(106)89-53(37-93)65(104)82-45(20-11-13-27-74)61(100)90-58(41(5)6)68(107)86-50(35-57(96)97)64(103)87-51(32-40(3)4)69(108)91-29-15-22-54(91)66(105)83-47(71(110)111)21-14-28-79-72(76)77/h7-9,17-18,36,38-41,44-55,58,93H,10-16,19-35,37,73-75H2,1-6H3,(H,78,80)(H,81,98)(H,82,104)(H,83,105)(H,84,102)(H,85,99)(H,86,107)(H,87,103)(H,88,101)(H,89,106)(H,90,100)(H,94,95)(H,96,97)(H,110,111)(H4,76,77,79)/t44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,58-/m0/s1", "smiles": "CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C" }, { "compound_id": 2323916, "pref_name": "THIORIDAZINE", "inchikey": "KLBQZWRITKRQQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3", "smiles": "CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2" }, { "compound_id": 2124363, "pref_name": "IPRATROPIUM BROMIDE", "inchikey": "LHLMOSXCXGLMMN-WDTICOSOSA-M", "inchi": "InChI=1S/C20H30NO3.BrH/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;/h4-8,14,16-19,22H,9-13H2,1-3H3;1H/q+1;/p-1/t16-,17+,18+,19?,21?;", "smiles": "CC(C)[N+]1(C)[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2.[Br-]" }, { "compound_id": 2133711, "pref_name": "LEVOBUPIVACAINE", "inchikey": "LEBVLXFERQHONN-INIZCTEOSA-N", "inchi": "InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m0/s1", "smiles": "CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C" }, { "compound_id": 2324221, "pref_name": "DABIGATRAN ETEXILATE MESYLATE", "inchikey": "XETBXHPXHHOLOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H41N7O5.CH4O3S/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29;1-5(2,3)4/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44);1H3,(H,2,3,4)", "smiles": "CCCCCCOC(=O)/N=C(\\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.CS(=O)(=O)O" }, { "compound_id": 2320808, "pref_name": "TOP-1288", "inchikey": "FWXVGKSWZJEPQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C43H49N7O9S/c1-8-28-23-29(40(51)44-17-18-57-21-22-58-20-19-55-5)25-31(24-28)46-41-45-16-15-38(49-41)59-37-14-13-34(32-11-9-10-12-33(32)37)47-42(52)48-35-26-30(43(2,3)4)27-36(39(35)56-6)50-60(7,53)54/h1,9-16,23-27,50H,17-22H2,2-7H3,(H,44,51)(H,45,46,49)(H2,47,48,52)", "smiles": "C#Cc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)n2)cc(C(=O)NCCOCCOCCOC)c1" }, { "compound_id": 2324596, "pref_name": "KO-947", "inchikey": "ODIUJYZERXVGEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17N5O/c27-21-23-18-11-19-17(20(25-24-19)15-6-8-22-9-7-15)10-16(18)13-26(21)12-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,23,27)(H,24,25)", "smiles": "O=C1Nc2cc3[nH]nc(-c4ccncc4)c3cc2CN1Cc1ccccc1" }, { "compound_id": 2126176, "pref_name": "CEDIRANIB MALEATE", "inchikey": "JRMGHBVACUJCRP-BTJKTKAUSA-N", "inchi": "InChI=1S/C25H27FN4O3.C4H4O4/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30;5-3(6)1-2-4(7)8/h6-7,12-15,29H,3-5,8-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-", "smiles": "COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1.O=C(O)/C=C\\C(=O)O" }, { "compound_id": 2321583, "pref_name": "INDALPINE", "inchikey": "SADQVAVFGNTEOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20N2/c1-2-4-15-14(3-1)13(11-17-15)6-5-12-7-9-16-10-8-12/h1-4,11-12,16-17H,5-10H2", "smiles": "c1ccc2c(CCC3CCNCC3)c[nH]c2c1" }, { "compound_id": 2137673, "pref_name": "25-O-DEACETYL-RIFABUTIN", "inchikey": "SCGFWNINBXENQT-FMPFFZOVSA-N", "inchi": "InChI=1S/C44H60N4O10/c1-21(2)20-48-17-15-44(16-18-48)46-32-29-30-38(52)27(8)40-31(29)41(54)43(9,58-40)57-19-14-28(56-10)24(5)36(50)26(7)37(51)25(6)35(49)22(3)12-11-13-23(4)42(55)45-34(39(30)53)33(32)47-44/h11-14,19,21-22,24-26,28,35-37,47,49-52H,15-18,20H2,1-10H3,(H,45,55)/b12-11+,19-14+,23-13-/t22-,24+,25+,26-,28-,35-,36+,37+,43-/m0/s1", "smiles": "CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\\C=C\\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C)C4=O" }, { "compound_id": 2126089, "pref_name": "BUCILLAMINE", "inchikey": "VUAFHZCUKUDDBC-BYPYZUCNSA-N", "inchi": "InChI=1S/C7H13NO3S2/c1-7(2,13)6(11)8-4(3-12)5(9)10/h4,12-13H,3H2,1-2H3,(H,8,11)(H,9,10)/t4-/m0/s1", "smiles": "CC(C)(S)C(=O)N[C@@H](CS)C(=O)O" }, { "compound_id": 2124993, "pref_name": "PIPOBROMAN", "inchikey": "NJBFOOCLYDNZJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2", "smiles": "O=C(CCBr)N1CCN(C(=O)CCBr)CC1" }, { "compound_id": 2324826, "pref_name": "APG115", "inchikey": "YJCZPJQGFSSFOL-MNZPCBJKSA-N", "inchi": "InChI=1S/C34H38Cl2FN3O4/c1-2-40-27(28(41)39-32-16-13-31(14-17-32,15-18-32)30(43)44)25(21-7-6-8-23(36)26(21)37)34(33(40)11-4-3-5-12-33)22-10-9-20(35)19-24(22)38-29(34)42/h6-10,19,25,27H,2-5,11-18H2,1H3,(H,38,42)(H,39,41)(H,43,44)/t25-,27+,31?,32?,34+/m0/s1", "smiles": "CCN1[C@@H](C(=O)NC23CCC(C(=O)O)(CC2)CC3)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)C12CCCCC2" }, { "compound_id": 2138228, "pref_name": "ALPHA-PHENYL-GAMMA-BUTYROLACTONE", "inchikey": "QGHNDAKWOGAJHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O2/c11-10-9(6-7-12-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2", "smiles": "O=C1OCCC1c1ccccc1" }, { "compound_id": 2125865, "pref_name": "ATIPAMEZOLE", "inchikey": "HSWPZIDYAHLZDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2/c1-2-14(13-9-15-10-16-13)7-11-5-3-4-6-12(11)8-14/h3-6,9-10H,2,7-8H2,1H3,(H,15,16)", "smiles": "CCC1(c2cnc[nH]2)Cc2ccccc2C1" }, { "compound_id": 2123854, "pref_name": "ERAVACYCLINE DIHYDROCHLORIDE", "inchikey": "JYCNMRVZELJVAW-RZVFYPHASA-N", "inchi": "InChI=1S/C27H31FN4O8.2ClH/c1-31(2)20-13-8-11-7-12-14(28)9-15(30-16(33)10-32-5-3-4-6-32)21(34)18(12)22(35)17(11)24(37)27(13,40)25(38)19(23(20)36)26(29)39;;/h9,11,13,20,34,36-37,40H,3-8,10H2,1-2H3,(H2,29,39)(H,30,33);2*1H/t11-,13-,20-,27-;;/m0../s1", "smiles": "CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)CN5CCCC5)cc(F)c4C[C@H]3C[C@@H]12.Cl.Cl" }, { "compound_id": 2127296, "pref_name": "MASITINIB", "inchikey": "WJEOLQLKVOPQFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H30N6OS/c1-20-5-10-24(16-25(20)31-28-32-26(19-36-28)23-4-3-11-29-17-23)30-27(35)22-8-6-21(7-9-22)18-34-14-12-33(2)13-15-34/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,35)(H,31,32)", "smiles": "Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1" }, { "compound_id": 2324583, "pref_name": "TALETRECTINIB", "inchikey": "HEVHTYMYEMEBPX-HZPDHXFCSA-N", "inchi": "InChI=1S/C23H24FN5O/c1-15(25)14-30-20-8-6-17(7-9-20)21-13-26-23-11-10-22(28-29(21)23)27-16(2)18-4-3-5-19(24)12-18/h3-13,15-16H,14,25H2,1-2H3,(H,27,28)/t15-,16-/m1/s1", "smiles": "C[C@@H](N)COc1ccc(-c2cnc3ccc(N[C@H](C)c4cccc(F)c4)nn23)cc1" }, { "compound_id": 2127174, "pref_name": "LETRAZURIL", "inchikey": "XQKYUBTUOHHNDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H9Cl2FN4O2/c18-13-5-11(24-17(26)23-15(25)8-22-24)6-14(19)16(13)12(7-21)9-1-3-10(20)4-2-9/h1-6,8,12H,(H,23,25,26)", "smiles": "N#CC(c1ccc(F)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl" }, { "compound_id": 2321366, "pref_name": "MEBHYDROLIN", "inchikey": "FQQIIPAOSKSOJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2/c1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3", "smiles": "CN1CCc2c(c3ccccc3n2Cc2ccccc2)C1" }, { "compound_id": 2324571, "pref_name": "VEVORISERTIB", "inchikey": "NZDSLYATTDIDPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H38N8O/c1-23(44)41(2)26-15-20-42(21-16-26)28-7-3-6-24(22-28)30-13-14-31-34(39-30)43(33(40-31)29-8-4-19-38-32(29)36)27-11-9-25(10-12-27)35(37)17-5-18-35/h3-4,6-14,19,22,26H,5,15-18,20-21,37H2,1-2H3,(H2,36,38)", "smiles": "CC(=O)N(C)C1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)CC1" }, { "compound_id": 2319563, "pref_name": "LAS101057", "inchikey": "XUYURJQIMYCWBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14FN5O/c19-14-9-21-7-5-13(14)17-16(12-2-1-6-20-8-12)23-15(10-22-17)24-18(25)11-3-4-11/h1-2,5-11H,3-4H2,(H,23,24,25)", "smiles": "O=C(Nc1cnc(-c2ccncc2F)c(-c2cccnc2)n1)C1CC1" }, { "compound_id": 2138178, "pref_name": "(2S,3S,4S,5R,6S)-6-(2-((4-((2,4-DIOXOTHIAZOLIDIN-5-YL)METHYL)PHENOXY)METHYL)-1-METHYL-1H-BENZO[D]IMIDAZOL-6-YLOXY)-3,4,5-TRIHYDROXYTETRAHYDRO-2H-PYRAN-2-CARBOXYLIC ACID", "inchikey": "MQCCAQUHDYHAEX-SEPSEVTNSA-N", "inchi": "InChI=1S/C25H25N3O10S/c1-28-15-9-13(37-24-20(31)18(29)19(30)21(38-24)23(33)34)6-7-14(15)26-17(28)10-36-12-4-2-11(3-5-12)8-16-22(32)27-25(35)39-16/h2-7,9,16,18-21,24,29-31H,8,10H2,1H3,(H,33,34)(H,27,32,35)/t16?,18-,19-,20+,21-,24+/m0/s1", "smiles": "Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc21" }, { "compound_id": 2324018, "pref_name": "ONC-201", "inchikey": "VLULRUCCHYVXOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26N4O/c1-18-7-5-6-10-20(18)16-28-23(29)21-17-26(15-19-8-3-2-4-9-19)13-11-22(21)27-14-12-25-24(27)28/h2-10H,11-17H2,1H3", "smiles": "Cc1ccccc1CN1C(=O)C2=C(CCN(Cc3ccccc3)C2)N2CCN=C12" }, { "compound_id": 2320573, "pref_name": "LACHESINE", "inchikey": "XRJIGJFEKPXBTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26NO3/c1-4-21(2,3)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,23H,4,15-16H2,1-3H3/q+1", "smiles": "CC[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1" }, { "compound_id": 2319870, "pref_name": "HYDROXYSTILBAMIDINE", "inchikey": "TUESWZZJYCLFNL-DAFODLJHSA-N", "inchi": "InChI=1S/C16H16N4O/c17-15(18)12-5-2-10(3-6-12)1-4-11-7-8-13(16(19)20)9-14(11)21/h1-9,21H,(H3,17,18)(H3,19,20)/b4-1+", "smiles": "N=C(N)c1ccc(/C=C/c2ccc(C(=N)N)cc2O)cc1" }, { "compound_id": 2324148, "pref_name": "SAMOTOLISIB", "inchikey": "ACCFLVVUVBJNGT-AWEZNQCLSA-N", "inchi": "InChI=1S/C23H26N4O3/c1-14(30-5)13-27-21-18-9-15(16-8-17(11-24-10-16)23(2,3)29)6-7-19(18)25-12-20(21)26(4)22(27)28/h6-12,14,29H,13H2,1-5H3/t14-/m0/s1", "smiles": "CO[C@@H](C)Cn1c(=O)n(C)c2cnc3ccc(-c4cncc(C(C)(C)O)c4)cc3c21" }, { "compound_id": 2319251, "pref_name": "DIFAMILAST", "inchikey": "VFBILHPIHUPBPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24F2N2O5/c1-4-29-18-8-6-5-7-17(18)21(28)26-12-16-13-30-22(27-16)15-9-10-19(32-23(24)25)20(11-15)31-14(2)3/h5-11,13-14,23H,4,12H2,1-3H3,(H,26,28)", "smiles": "CCOc1ccccc1C(=O)NCc1coc(-c2ccc(OC(F)F)c(OC(C)C)c2)n1" }, { "compound_id": 2324361, "pref_name": "VERAPAMIL HYDROCHLORIDE", "inchikey": "DOQPXTMNIUCOSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H38N2O4.ClH/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6;/h9-12,17-18,20H,8,13-16H2,1-7H3;1H", "smiles": "COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC.Cl" }, { "compound_id": 2125443, "pref_name": "THIABENDAZOLE", "inchikey": "WJCNZQLZVWNLKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)", "smiles": "c1ccc2[nH]c(-c3cscn3)nc2c1" }, { "compound_id": 2321842, "pref_name": "PADIMATE O", "inchikey": "WYWZRNAHINYAEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27NO2/c1-5-7-8-14(6-2)13-20-17(19)15-9-11-16(12-10-15)18(3)4/h9-12,14H,5-8,13H2,1-4H3", "smiles": "CCCCC(CC)COC(=O)c1ccc(N(C)C)cc1" }, { "compound_id": 2318594, "pref_name": "ALUMINUM SULFATE", "inchikey": "BUACSMWVFUNQET-UHFFFAOYSA-H", "inchi": "InChI=1S/2Al.3H2O4S.H2O/c;;3*1-5(2,3)4;/h;;3*(H2,1,2,3,4);1H2/q2*+3;;;;/p-6", "smiles": "O.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[Al+3]" }, { "compound_id": 2128117, "pref_name": "SALMETEROL", "inchikey": "GIIZNNXWQWCKIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2", "smiles": "OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O" }, { "compound_id": 2127642, "pref_name": "ORVEPITANT", "inchikey": "XWNBGDJPEXZSQM-VZOBGQTKSA-N", "inchi": "InChI=1S/C31H35F7N4O2/c1-18-12-23(32)4-6-26(18)27-16-24(40-10-11-41-25(17-40)5-7-28(41)43)8-9-42(27)29(44)39(3)19(2)20-13-21(30(33,34)35)15-22(14-20)31(36,37)38/h4,6,12-15,19,24-25,27H,5,7-11,16-17H2,1-3H3/t19-,24+,25+,27-/m1/s1", "smiles": "Cc1cc(F)ccc1[C@H]1C[C@@H](N2CCN3C(=O)CC[C@H]3C2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1" }, { "compound_id": 2323621, "pref_name": "OLMESARTAN MEDOXOMIL", "inchikey": "UQGKUQLKSCSZGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)", "smiles": "CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1" }, { "compound_id": 2324631, "pref_name": "SENAPARIB", "inchikey": "VBTUJTGLLREMNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20F2N6O3/c25-17-6-5-15(14-32-19-4-1-3-18(26)20(19)21(33)29-24(32)35)13-16(17)22(34)30-9-11-31(12-10-30)23-27-7-2-8-28-23/h1-8,13H,9-12,14H2,(H,29,33,35)", "smiles": "O=C(c1cc(Cn2c(=O)[nH]c(=O)c3c(F)cccc32)ccc1F)N1CCN(c2ncccn2)CC1" }, { "compound_id": 2319243, "pref_name": "HUMAN NEUROPEPTIDE Y", "inchikey": "XKWCTHKJQNUFOQ-HRPSIEBRSA-N", "inchi": "InChI=1S/C189H285N55O57S/c1-15-93(7)148(179(295)234-128(81-140(193)254)168(284)226-123(74-92(5)6)171(287)239-149(94(8)16-2)180(296)240-150(99(13)247)181(297)222-115(31-22-67-208-189(202)203)156(272)220-117(56-59-139(192)253)161(277)218-113(29-20-65-206-187(198)199)157(273)224-121(151(195)267)76-101-38-48-107(249)49-39-101)238-172(288)126(79-104-44-54-110(252)55-45-104)229-167(283)127(80-105-86-204-90-210-105)230-159(275)114(30-21-66-207-188(200)201)219-164(280)122(73-91(3)4)225-154(270)96(10)212-173(289)133(88-245)236-166(282)125(78-103-42-52-109(251)53-43-103)228-165(281)124(77-102-40-50-108(250)51-41-102)227-158(274)112(28-19-64-205-186(196)197)216-152(268)95(9)211-155(271)119(62-72-302-14)221-169(285)130(84-146(263)264)232-162(278)118(58-61-144(259)260)217-153(269)97(11)213-176(292)136-33-24-68-241(136)182(298)98(12)214-163(279)129(83-145(261)262)231-160(276)116(57-60-143(257)258)215-142(256)87-209-175(291)135-32-23-70-243(135)185(301)132(82-141(194)255)235-170(286)131(85-147(265)266)233-177(293)138-35-26-71-244(138)184(300)120(27-17-18-63-190)223-174(290)134(89-246)237-178(294)137-34-25-69-242(137)183(299)111(191)75-100-36-46-106(248)47-37-100/h36-55,86,90-99,111-138,148-150,245-252H,15-35,56-85,87-89,190-191H2,1-14H3,(H2,192,253)(H2,193,254)(H2,194,255)(H2,195,267)(H,204,210)(H,209,291)(H,211,271)(H,212,289)(H,213,292)(H,214,279)(H,215,256)(H,216,268)(H,217,269)(H,218,277)(H,219,280)(H,220,272)(H,221,285)(H,222,297)(H,223,290)(H,224,273)(H,225,270)(H,226,284)(H,227,274)(H,228,281)(H,229,283)(H,230,275)(H,231,276)(H,232,278)(H,233,293)(H,234,295)(H,235,286)(H,236,282)(H,237,294)(H,238,288)(H,239,287)(H,240,296)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H4,196,197,205)(H4,198,199,206)(H4,200,201,207)(H4,202,203,208)/t93-,94-,95-,96-,97-,98-,99+,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,148-,149-,150-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC" }, { "compound_id": 2127637, "pref_name": "ORNIDAZOLE", "inchikey": "IPWKIXLWTCNBKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3", "smiles": "Cc1ncc([N+](=O)[O-])n1CC(O)CCl" }, { "compound_id": 2126240, "pref_name": "CHOLINE BITARTRATE", "inchikey": "QWJSAWXRUVVRLH-UHFFFAOYSA-M", "inchi": "InChI=1S/C5H14NO.C4H6O6/c1-6(2,3)4-5-7;5-1(3(7)8)2(6)4(9)10/h7H,4-5H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/q+1;/p-1", "smiles": "C[N+](C)(C)CCO.O=C([O-])C(O)C(O)C(=O)O" }, { "compound_id": 2124840, "pref_name": "ORITAVANCIN DIPHOSPHATE", "inchikey": "PWTROOMOPLCZHB-BHYQHFGMSA-N", "inchi": "InChI=1S/C86H97Cl3N10O26.2H3O4P/c1-35(2)22-51(92-7)77(110)98-67-69(105)42-15-20-55(49(88)24-42)120-57-26-44-27-58(73(57)125-84-74(71(107)70(106)59(34-100)122-84)124-62-32-86(6,76(109)37(4)119-62)93-33-38-8-10-39(11-9-38)40-12-17-45(87)18-13-40)121-56-21-16-43(25-50(56)89)72(123-61-31-85(5,91)75(108)36(3)118-61)68-82(115)97-66(83(116)117)48-28-46(101)29-54(103)63(48)47-23-41(14-19-53(47)102)64(79(112)99-68)96-80(113)65(44)95-78(111)52(30-60(90)104)94-81(67)114;2*1-5(2,3)4/h8-21,23-29,35-37,51-52,59,61-62,64-72,74-76,84,92-93,100-103,105-109H,22,30-34,91H2,1-7H3,(H2,90,104)(H,94,114)(H,95,111)(H,96,113)(H,97,115)(H,98,110)(H,99,112)(H,116,117);2*(H3,1,2,3,4)/t36-,37-,51+,52-,59+,61-,62-,64+,65+,66-,67+,68-,69+,70+,71-,72+,74+,75-,76-,84-,85-,86-;;/m0../s1", "smiles": "CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O.O=P(O)(O)O.O=P(O)(O)O" }, { "compound_id": 2125767, "pref_name": "AMIKACIN", "inchikey": "LKCWBDHBTVXHDL-RMDFUYIESA-N", "inchi": "InChI=1S/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1", "smiles": "NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O" }, { "compound_id": 2321822, "pref_name": "PHENANTHRENE", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H", "smiles": "c1ccc2c(c1)ccc1ccccc12" }, { "compound_id": 2320385, "pref_name": "CALCIUM METRIZOATE", "inchikey": "PPUUBZDQNSSJDN-UHFFFAOYSA-L", "inchi": "InChI=1S/2C12H11I3N2O4.Ca/c2*1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19;/h2*1-3H3,(H,16,18)(H,20,21);/q;;+2/p-2", "smiles": "CC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(N(C)C(C)=O)c1I.CC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(N(C)C(C)=O)c1I.[Ca+2]" }, { "compound_id": 2324919, "pref_name": "SIMUFILAM", "inchikey": "BSQPTZYKCAULBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21N3O/c1-17-9-7-15(8-10-17)16-11-14(19)18(15)12-13-5-3-2-4-6-13/h2-6,16H,7-12H2,1H3", "smiles": "CN1CCC2(CC1)NCC(=O)N2Cc1ccccc1" }, { "compound_id": 2126804, "pref_name": "GALANTAMINE", "inchikey": "ASUTZQLVASHGKV-JDFRZJQESA-N", "inchi": "InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1", "smiles": "COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2" }, { "compound_id": 2137935, "pref_name": "DI-DESMETHYL CHLORPHENIRAMINE", "inchikey": "FNBHBFPBGUXPRF-ZDUSSCGKSA-N", "inchi": "InChI=1S/C14H15ClN2/c15-12-6-4-11(5-7-12)13(8-9-16)14-3-1-2-10-17-14/h1-7,10,13H,8-9,16H2/t13-/m0/s1", "smiles": "NCC[C@@H](c1ccc(Cl)cc1)c1ccccn1" }, { "compound_id": 2322351, "pref_name": "EXIFONE", "inchikey": "XEDWWPGWIXPVRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O7/c14-7-2-1-6(11(18)13(7)20)10(17)5-3-8(15)12(19)9(16)4-5/h1-4,14-16,18-20H", "smiles": "O=C(c1cc(O)c(O)c(O)c1)c1ccc(O)c(O)c1O" }, { "compound_id": 2126601, "pref_name": "ENTOSPLETINIB", "inchikey": "XSMSNFMDVXXHGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21N7O/c1-2-17-14-25-28-20(17)13-16(1)21-15-30-8-7-24-23(30)22(27-21)26-18-3-5-19(6-4-18)29-9-11-31-12-10-29/h1-8,13-15H,9-12H2,(H,25,28)(H,26,27)", "smiles": "c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1" }, { "compound_id": 2125418, "pref_name": "TERAZOSIN HYDROCHLORIDE", "inchikey": "IWSWDOUXSCRCKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25N5O4.ClH/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14;/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22);1H", "smiles": "COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC.Cl" }, { "compound_id": 2323866, "pref_name": "NU-3", "inchikey": "ZXQBUNYVGNOEBQ-ARFHVFGLSA-N", "inchi": "InChI=1S/C18H32N2O11P2/c1-4-6-8-27-32(23,24)29-12-15-14(31-33(25,26)28-9-7-5-2)10-16(30-15)20-11-13(3)17(21)19-18(20)22/h11,14-16H,4-10,12H2,1-3H3,(H,23,24)(H,25,26)(H,19,21,22)/t14-,15+,16+/m0/s1", "smiles": "CCCCOP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OP(=O)(O)OCCCC" }, { "compound_id": 2138278, "pref_name": "5-HYDROXY-1-PYRIMIDINYLPIPERAZINE", "inchikey": "QLKRAKYZQCJDSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N4O/c13-7-5-10-8(11-6-7)12-3-1-9-2-4-12/h5-6,9,13H,1-4H2", "smiles": "Oc1cnc(N2CCNCC2)nc1" }, { "compound_id": 2319060, "pref_name": "VINCAMINE", "inchikey": "RXPRRQLKFXBCSJ-GIVPXCGWSA-N", "inchi": "InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18-,20+,21+/m1/s1", "smiles": "CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32" }, { "compound_id": 2124884, "pref_name": "PAMIDRONATE DISODIUM", "inchikey": "CEYUIFJWVHOCPP-UHFFFAOYSA-L", "inchi": "InChI=1S/C3H11NO7P2.2Na/c4-2-1-3(5,12(6,7)8)13(9,10)11;;/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11);;/q;2*+1/p-2", "smiles": "NCCC(O)(P(=O)([O-])O)P(=O)([O-])O.[Na+].[Na+]" }, { "compound_id": 2324887, "pref_name": "SHR3680", "inchikey": "KRBMOYIWQCZVHA-INIZCTEOSA-N", "inchi": "InChI=1S/C22H20F3N3O4S/c1-21(2)19(31)27(15-4-3-13(10-26)18(9-15)22(23,24)25)20(33)28(21)14-5-7-17(8-6-14)32-12-16(30)11-29/h3-9,16,29-30H,11-12H2,1-2H3/t16-/m0/s1", "smiles": "CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(OC[C@@H](O)CO)cc1" }, { "compound_id": 2126433, "pref_name": "DESLORELIN", "inchikey": "GJKXGJCSJWBJEZ-XRSSZCMZSA-N", "inchi": "InChI=1S/C64H83N17O12/c1-4-68-62(92)53-16-10-24-81(53)63(93)46(15-9-23-69-64(65)66)74-56(86)47(25-35(2)3)75-58(88)49(27-37-30-70-43-13-7-5-11-41(37)43)77-57(87)48(26-36-17-19-40(83)20-18-36)76-61(91)52(33-82)80-59(89)50(28-38-31-71-44-14-8-6-12-42(38)44)78-60(90)51(29-39-32-67-34-72-39)79-55(85)45-21-22-54(84)73-45/h5-8,11-14,17-20,30-32,34-35,45-53,70-71,82-83H,4,9-10,15-16,21-29,33H2,1-3H3,(H,67,72)(H,68,92)(H,73,84)(H,74,86)(H,75,88)(H,76,91)(H,77,87)(H,78,90)(H,79,85)(H,80,89)(H4,65,66,69)/t45-,46-,47-,48-,49+,50-,51-,52-,53-/m0/s1", "smiles": "CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1" }, { "compound_id": 2318613, "pref_name": "AMCASERTIB", "inchikey": "QDWKGEFGLQMDAM-ULJHMMPZSA-N", "inchi": "InChI=1S/C31H33N5O2S/c1-5-36(6-2)15-14-32-30(38)28-19(3)26(33-20(28)4)17-24-23-16-22(12-13-25(23)34-29(24)37)27-18-39-31(35-27)21-10-8-7-9-11-21/h7-13,16-18,33H,5-6,14-15H2,1-4H3,(H,32,38)(H,34,37)/b24-17-", "smiles": "CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\\C(=O)Nc3ccc(-c4csc(-c5ccccc5)n4)cc32)c1C" }, { "compound_id": 2128244, "pref_name": "SODIUM SULFIDE", "inchikey": "GRVFOGOEDUUMBP-UHFFFAOYSA-N", "inchi": "InChI=1S/2Na.S/q2*+1;-2", "smiles": "[Na+].[Na+].[S-2]" }, { "compound_id": 2126085, "pref_name": "BROSTALLICIN", "inchikey": "RXOVOXFAAGIKDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H35BrN12O5/c1-16(31)25(44)36-17-9-22(41(3)12-17)27(46)38-19-11-24(43(5)14-19)29(48)39-20-10-23(42(4)15-20)28(47)37-18-8-21(40(2)13-18)26(45)34-6-7-35-30(32)33/h8-15H,1,6-7H2,2-5H3,(H,34,45)(H,36,44)(H,37,47)(H,38,46)(H,39,48)(H4,32,33,35)", "smiles": "C=C(Br)C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCN=C(N)N)n(C)c4)n(C)c3)n(C)c2)n(C)c1" }, { "compound_id": 2324135, "pref_name": "METHYLPREDNISOLONE 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"InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3/b14-12+/t18-/m1/s1", "smiles": "C=C[C@@](C)(/C=C/c1ccc(O)cc1)CCC=C(C)C" }, { "compound_id": 2321771, "pref_name": "ISAXONINE", "inchikey": "FTCYIGBVOHNHCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11N3/c1-6(2)10-7-8-4-3-5-9-7/h3-6H,1-2H3,(H,8,9,10)", "smiles": "CC(C)Nc1ncccn1" }, { "compound_id": 2126026, "pref_name": "BMS-791826", "inchikey": "DZBKAUMYTFPJIS-HSZRJFAPSA-N", "inchi": "InChI=1S/C28H26FN5O3S/c1-5-34(4)25(35)17-11-10-16(14-20(17)29)21-13-12-19-23(18-8-6-7-9-22(18)37-24(19)31-21)28(2,3)26(36)32-27-33-30-15-38-27/h6-15,23H,5H2,1-4H3,(H,32,33,36)/t23-/m1/s1", "smiles": "CCN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@H]3C(C)(C)C(=O)Nc2nncs2)cc1F" }, { "compound_id": 2124089, "pref_name": "GANCICLOVIR SODIUM", "inchikey": "JJICLMJFIKGAAU-UHFFFAOYSA-M", "inchi": "InChI=1S/C9H13N5O4.Na/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16;/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17);/q;+1/p-1", "smiles": "Nc1nc([O-])c2ncn(COC(CO)CO)c2n1.[Na+]" }, { "compound_id": 2126335, "pref_name": "CPP-115", "inchikey": "CBSRETZPFOBWNG-UCORVYFPSA-N", "inchi": "InChI=1S/C7H9F2NO2/c8-6(9)4-1-3(7(11)12)2-5(4)10/h3,5H,1-2,10H2,(H,11,12)/t3-,5-/m0/s1", "smiles": "N[C@H]1C[C@@H](C(=O)O)CC1=C(F)F" }, { "compound_id": 2319371, "pref_name": "LY-2940094", "inchikey": "NKQHBJNRBKHUQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23ClF2N4O2S/c1-14-16(11-29(27-14)20-15(12-30)3-2-6-26-20)10-28-7-4-21(5-8-28)19-17(9-18(23)32-19)22(24,25)13-31-21/h2-3,6,9,11,30H,4-5,7-8,10,12-13H2,1H3", "smiles": "Cc1nn(-c2ncccc2CO)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12" }, { "compound_id": 2131304, "pref_name": "LINOLEIC ACID", "inchikey": "OYHQOLUKZRVURQ-HZJYTTRNSA-N", "inchi": "InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-", "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O" }, { "compound_id": 2321587, "pref_name": "BUCINDOLOL", "inchikey": "FBMYKMYQHCBIGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N3O2/c1-22(2,11-17-13-24-20-9-5-4-8-19(17)20)25-14-18(26)15-27-21-10-6-3-7-16(21)12-23/h3-10,13,18,24-26H,11,14-15H2,1-2H3", "smiles": "CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccccc1C#N" }, { "compound_id": 2127584, "pref_name": "OCTREOTIDE PAMOATE", "inchikey": "KFWJVABDRRDUHY-XJQYZYIXSA-N", "inchi": "InChI=1S/C49H66N10O10S2.C23H16O6/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41;24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64);1-10,24-25H,11H2,(H,26,27)(H,28,29)/t28-,29-,34-,36+,37+,38-,39-,40+,41+,42+;/m1./s1", "smiles": "C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O" }, { "compound_id": 2123830, "pref_name": "ENOXACIN", "inchikey": "IDYZIJYBMGIQMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23)", "smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21" }, { "compound_id": 2320506, "pref_name": "DIROCAFTOR", "inchikey": "TYQIFWXBQYAKCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N2O3Si2/c1-28(2,3)19-12-20(29(4,5)6)18(25)11-17(19)24-22(27)15-13-23-16-10-8-7-9-14(16)21(15)26/h7-13,25H,1-6H3,(H,23,26)(H,24,27)", "smiles": "C[Si](C)(C)c1cc([Si](C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O" }, { "compound_id": 2318954, "pref_name": "SSR-150106", "inchikey": "ZXXHOPNSTZKWRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21F3N2/c24-23(25,26)22-3-1-2-20(15-22)19-8-12-28(13-9-19)11-7-17-4-5-18-6-10-27-16-21(18)14-17/h1-6,8,10,14-16H,7,9,11-13H2", "smiles": "FC(F)(F)c1cccc(C2=CCN(CCc3ccc4ccncc4c3)CC2)c1" }, { "compound_id": 2125973, "pref_name": "BEVIRIMAT", "inchikey": "YJEJKUQEXFSVCJ-WRFMNRASSA-N", "inchi": "InChI=1S/C36H56O6/c1-21(2)22-12-17-36(30(40)41)19-18-34(8)23(28(22)36)10-11-25-33(7)15-14-26(42-27(37)20-31(3,4)29(38)39)32(5,6)24(33)13-16-35(25,34)9/h22-26,28H,1,10-20H2,2-9H3,(H,38,39)(H,40,41)/t22-,23+,24-,25+,26-,28+,33-,34+,35+,36-/m0/s1", "smiles": "C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12" }, { "compound_id": 2127808, "pref_name": "PHA-793887", "inchikey": "HUXYBQXJVXOMKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H31N5O2/c1-12(2)10-15(25)20-17-14-11-24(19(3,4)16(14)21-22-17)18(26)13-6-8-23(5)9-7-13/h12-13H,6-11H2,1-5H3,(H2,20,21,22,25)", "smiles": "CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C" }, { "compound_id": 2123193, "pref_name": "BETHANECHOL CHLORIDE", "inchikey": "XXRMYXBSBOVVBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16N2O2.ClH/c1-6(11-7(8)10)5-9(2,3)4;/h6H,5H2,1-4H3,(H-,8,10);1H", "smiles": "CC(C[N+](C)(C)C)OC(N)=O.[Cl-]" }, { "compound_id": 2320583, "pref_name": "METHENAMINE MANDELATE", "inchikey": "UXNFIJPHRQEWRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O3.C6H12N4/c9-7(8(10)11)6-4-2-1-3-5-6;1-7-2-9-4-8(1)5-10(3-7)6-9/h1-5,7,9H,(H,10,11);1-6H2", "smiles": "C1N2CN3CN1CN(C2)C3.O=C(O)C(O)c1ccccc1" }, { "compound_id": 2123510, "pref_name": "COBICISTAT", "inchikey": "ZCIGNRJZKPOIKD-CQXVEOKZSA-N", "inchi": "InChI=1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/t32-,33-,36+/m1/s1", "smiles": "CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1" }, { "compound_id": 2128473, "pref_name": "TIPELUKAST", "inchikey": "KPWYNAGOBXLMSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H38O7S/c1-5-9-23-25(14-12-22(20(4)31)29(23)36-16-7-11-27(32)33)35-17-8-18-37-26-15-13-21(19(3)30)28(34)24(26)10-6-2/h12-15,34H,5-11,16-18H2,1-4H3,(H,32,33)", "smiles": "CCCc1c(SCCCOc2ccc(C(C)=O)c(OCCCC(=O)O)c2CCC)ccc(C(C)=O)c1O" }, { "compound_id": 2128170, "pref_name": "SEMAXANIB", "inchikey": "WUWDLXZGHZSWQZ-WQLSENKSSA-N", "inchi": "InChI=1S/C15H14N2O/c1-9-7-10(2)16-14(9)8-12-11-5-3-4-6-13(11)17-15(12)18/h3-8,16H,1-2H3,(H,17,18)/b12-8-", "smiles": "Cc1cc(C)c(/C=C2\\C(=O)Nc3ccccc32)[nH]1" }, { "compound_id": 2319206, "pref_name": "DIFEMERINE", "inchikey": "WJIZVQNUJVMJAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25NO3/c1-19(2,15-21(3)4)24-18(22)20(23,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,23H,15H2,1-4H3", "smiles": "CN(C)CC(C)(C)OC(=O)C(O)(c1ccccc1)c1ccccc1" }, { "compound_id": 2124784, "pref_name": "NITROFURANTOIN SODIUM", "inchikey": "AFDJQFFKYDCYIG-JSGFVSQVSA-M", "inchi": "InChI=1S/C8H6N4O5.Na/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16;/h1-3H,4H2,(H,10,13,14);/q;+1/p-1/b9-3+;", "smiles": "O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)[N-]1.[Na+]" }, { "compound_id": 2122931, "pref_name": "ALOSETRON HYDROCHLORIDE", "inchikey": "FNYQZOVOVDSGJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N4O.ClH/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2;/h3-6,10H,7-9H2,1-2H3,(H,18,19);1H", "smiles": "Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O.Cl" }, { "compound_id": 2131942, "pref_name": "HE3235", "inchikey": "CKAXZOYFIHQCBN-UQOAMHMYSA-N", "inchi": "InChI=1S/C21H32O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,14-18,22-23H,5-13H2,2-3H3/t14?,15?,16?,17?,18?,19-,20-,21-/m0/s1", "smiles": "C#C[C@]1(O)CCC2C3CCC4CC(O)CC[C@]4(C)C3CC[C@@]21C" }, { "compound_id": 2137745, "pref_name": "FENOPROFEN-O-GLUCURONIDE", "inchikey": "KXAAUVHIGIFUSM-YVDYEEJXSA-N", "inchi": "InChI=1S/C21H22O9/c1-11(12-6-5-9-14(10-12)28-13-7-3-2-4-8-13)20(27)30-21-17(24)15(22)16(23)18(29-21)19(25)26/h2-11,15-18,21-24H,1H3,(H,25,26)/t11?,15-,16-,17+,18-,21?/m0/s1", "smiles": "CC(C(=O)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1cccc(Oc2ccccc2)c1" }, { "compound_id": 2321307, "pref_name": "XANTHINOL", "inchikey": "DSFGXPJYDCSWTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21N5O4/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2/h8-9,19-20H,4-7H2,1-3H3", "smiles": "CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C" }, { "compound_id": 2123484, "pref_name": "CLEMASTINE FUMARATE", "inchikey": "PMGQWSIVQFOFOQ-YKVZVUFRSA-N", "inchi": "InChI=1S/C21H26ClNO.C4H4O4/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2;5-3(6)1-2-4(7)8/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t20-,21-;/m1./s1", "smiles": "CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1.O=C(O)/C=C/C(=O)O" }, { "compound_id": 2128580, "pref_name": "TZP-102", "inchikey": "HIIMPSTXUQUYOO-FPJBJBNZSA-N", "inchi": "InChI=1S/C28H44N4O4/c1-17(2)15-23-27(34)30-18(3)11-12-21-9-7-8-10-24(21)36-19(4)16-29-25(22-13-14-22)28(35)32(6)20(5)26(33)31-23/h7-10,17-20,22-23,25,29H,11-16H2,1-6H3,(H,30,34)(H,31,33)/t18-,19+,20+,23+,25-/m0/s1", "smiles": "CC(C)C[C@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@H](C2CC2)NC[C@@H](C)Oc2ccccc2CC[C@H](C)NC1=O" }, { "compound_id": 2138059, "pref_name": "7'-HYDROXYDOXAZOSIN", "inchikey": "CAWNIHKSMVDTKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25N5O6/c1-31-17-10-14-15(11-18(17)32-2)25-23(26-21(14)24)28-7-5-27(6-8-28)22(30)20-12-33-16-4-3-13(29)9-19(16)34-20/h3-4,9-11,20,29H,5-8,12H2,1-2H3,(H2,24,25,26)", "smiles": "COc1cc2nc(N3CCN(C(=O)C4COc5ccc(O)cc5O4)CC3)nc(N)c2cc1OC" }, { "compound_id": 2126919, "pref_name": "HISTAMINE DIHYDROCHLORIDE", "inchikey": "PPZMYIBUHIPZOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9N3.2ClH/c6-2-1-5-3-7-4-8-5;;/h3-4H,1-2,6H2,(H,7,8);2*1H", "smiles": "Cl.Cl.NCCc1c[nH]cn1" }, { "compound_id": 2137956, "pref_name": "8-HYDROXY-ACYCLOVIR", "inchikey": "PTSDSAPWOJZBNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N5O4/c9-7-11-5-4(6(15)12-7)10-8(16)13(5)3-17-2-1-14/h14H,1-3H2,(H,10,16)(H3,9,11,12,15)", "smiles": "Nc1nc2c(nc(O)n2COCCO)c(=O)[nH]1" }, { "compound_id": 2126258, "pref_name": "CINITAPRIDE", "inchikey": "ZDLBNXXKDMLZMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H30N4O4/c1-2-29-20-13-18(22)19(25(27)28)12-17(20)21(26)23-16-8-10-24(11-9-16)14-15-6-4-3-5-7-15/h3-4,12-13,15-16H,2,5-11,14,22H2,1H3,(H,23,26)", "smiles": "CCOc1cc(N)c([N+](=O)[O-])cc1C(=O)NC1CCN(CC2CC=CCC2)CC1" }, { "compound_id": 2125551, "pref_name": "TROSPIUM CHLORIDE", "inchikey": "RVCSYOQWLPPAOA-QKYUOBHYSA-M", "inchi": "InChI=1S/C25H30NO3.ClH/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26;/h1-6,9-12,21-23,28H,7-8,13-18H2;1H/q+1;/p-1/t21-,22+,23+;", "smiles": "O=C(O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1.[Cl-]" }, { "compound_id": 2324187, "pref_name": "HYALURONIC ACID", "inchikey": "KIUKXJAPPMFGSW-DNGZLQJQSA-N", "inchi": "InChI=1S/C28H44N2O23/c1-5(33)29-9-18(11(35)7(3-31)47-25(9)46)49-28-17(41)15(39)20(22(53-28)24(44)45)51-26-10(30-6(2)34)19(12(36)8(4-32)48-26)50-27-16(40)13(37)14(38)21(52-27)23(42)43/h7-22,25-28,31-32,35-41,46H,3-4H2,1-2H3,(H,29,33)(H,30,34)(H,42,43)(H,44,45)/t7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19-,20+,21+,22+,25-,26+,27-,28-/m1/s1", "smiles": "CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3NC(C)=O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O" }, { "compound_id": 2319741, "pref_name": "POTASSIUM BROMIDE", "inchikey": "IOLCXVTUBQKXJR-UHFFFAOYSA-M", "inchi": "InChI=1S/BrH.K/h1H;/q;+1/p-1", "smiles": "[Br-].[K+]" }, { "compound_id": 2123329, "pref_name": "CARBINOXAMINE MALEATE", "inchikey": "GVNWHCVWDRNXAZ-BTJKTKAUSA-N", "inchi": "InChI=1S/C16H19ClN2O.C4H4O4/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-10,16H,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-", "smiles": "CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1.O=C(O)/C=C\\C(=O)O" }, { "compound_id": 2137948, "pref_name": "(S)-2-AMINO-5-((R)-1-(CARBOXYMETHYLAMINO)-1-OXO-3-(PHENETHYLCARBAMOYLTHIO)PROPAN-2-YLAMINO)-5-OXOPENTANOIC ACID", "inchikey": "QHWHFUJECZNPGN-KBPBESRZSA-N", "inchi": "InChI=1S/C19H26N4O7S/c20-13(18(28)29)6-7-15(24)23-14(17(27)22-10-16(25)26)11-31-19(30)21-9-8-12-4-2-1-3-5-12/h1-5,13-14H,6-11,20H2,(H,21,30)(H,22,27)(H,23,24)(H,25,26)(H,28,29)/t13-,14-/m0/s1", "smiles": "N[C@@H](CCC(=O)N[C@@H](CSC(=O)NCCc1ccccc1)C(=O)NCC(=O)O)C(=O)O" }, { "compound_id": 2137963, "pref_name": "6'-EXOMETHYLENE LOVASTATIN (ACID FORM)", "inchikey": "VOCGRWFQWIIZEJ-HGQWONQESA-N", "inchi": "InChI=1S/C24H36O6/c1-5-15(3)24(29)30-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-18(25)12-19(26)13-22(27)28/h6-7,10,15-16,18-21,23,25-26H,2,5,8-9,11-13H2,1,3-4H3,(H,27,28)/t15-,16-,18+,19+,20-,21-,23-/m0/s1", "smiles": "C=C1C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]2[C@@H](OC(=O)[C@@H](C)CC)C1" }, { "compound_id": 2322015, "pref_name": "HYDROCORTISONE PHOSPHORIC ACID", "inchikey": "BGSOJVFOEQLVMH-VWUMJDOOSA-N", "inchi": "InChI=1S/C21H31O8P/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H2,26,27,28)/t14-,15-,16-,18+,19-,20-,21-/m0/s1", "smiles": "C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COP(=O)(O)O" }, { "compound_id": 2126316, "pref_name": "CONTEZOLID ACEFOSAMIL", "inchikey": "YCRAGJLWFBGKFE-CYBMUJFWSA-N", "inchi": "InChI=1S/C20H18F3N4O8P/c1-11(28)35-36(31,32)27(16-4-7-33-24-16)10-13-9-26(20(30)34-13)15-8-14(21)19(18(23)17(15)22)25-5-2-12(29)3-6-25/h2,4-5,7-8,13H,3,6,9-10H2,1H3,(H,31,32)/t13-/m1/s1", "smiles": "CC(=O)OP(=O)(O)N(C[C@H]1CN(c2cc(F)c(N3C=CC(=O)CC3)c(F)c2F)C(=O)O1)c1ccon1" }, { "compound_id": 2125883, "pref_name": "AVATROMBOPAG", "inchikey": "OFZJKCQENFPZBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H34Cl2N6O3S2/c30-20-15-23(41-17-20)24-27(37-12-10-35(11-13-37)21-4-2-1-3-5-21)42-29(33-24)34-26(38)19-14-22(31)25(32-16-19)36-8-6-18(7-9-36)28(39)40/h14-18,21H,1-13H2,(H,39,40)(H,33,34,38)", "smiles": "O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1" }, { "compound_id": 2123715, "pref_name": "DINOPROST TROMETHAMINE", "inchikey": "IYGXEHDCSOYNKY-RZHHZEQLSA-N", "inchi": "InChI=1S/C20H34O5.C4H11NO3/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25;5-4(1-6,2-7)3-8/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25);6-8H,1-3,5H2/b7-4-,13-12+;/t15-,16+,17+,18-,19+;/m0./s1", "smiles": "CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\\CCCC(=O)O.NC(CO)(CO)CO" }, { "compound_id": 2128131, "pref_name": "SARACATINIB", "inchikey": "OUKYUETWWIPKQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31)", "smiles": "CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1" }, { "compound_id": 2322301, "pref_name": "AZD-6482", "inchikey": "IRTDIKMSKMREGO-OAHLLOKOSA-N", "inchi": "InChI=1S/C22H24N4O4/c1-14-11-17(15(2)23-18-6-4-3-5-16(18)22(28)29)21-24-19(12-20(27)26(21)13-14)25-7-9-30-10-8-25/h3-6,11-13,15,23H,7-10H2,1-2H3,(H,28,29)/t15-/m1/s1", "smiles": "Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1" }, { "compound_id": 2124429, "pref_name": "LAMOTRIGINE", "inchikey": "PYZRQGJRPPTADH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)", "smiles": "Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1" }, { "compound_id": 2138272, "pref_name": "CYCLOSPORINE_M9", "inchikey": "WTDYXGYWROEPQE-FQYNWTTGSA-N", "inchi": "InChI=1S/C61H109N11O14/c1-24-26-27-37(11)49(74)48-53(78)65-40(25-2)55(80)67(18)32-45(73)64-41(28-33(3)4)51(76)66-46(35(7)8)58(83)69(20)43(30-60(14,15)85)52(77)62-38(12)50(75)63-39(13)54(79)70(21)44(31-61(16,17)86)57(82)68(19)42(29-34(5)6)56(81)71(22)47(36(9)10)59(84)72(48)23/h24,26,33-44,46-49,74,85-86H,25,27-32H2,1-23H3,(H,62,77)(H,63,75)(H,64,73)(H,65,78)(H,66,76)/b26-24+/t37-,38+,39-,40+,41+,42+,43+,44+,46+,47+,48+,49-/m1/s1", "smiles": "C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)(C)O)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)(C)O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C" }, { "compound_id": 2324831, "pref_name": "FLUBENTYLOSIN", "inchikey": "FVQGMXUKQAXPIP-JLTQGABHSA-N", "inchi": "InChI=1S/C53H82FNO17/c1-13-40-36(27-66-52-49(64-12)48(63-11)44(60)31(5)68-52)22-28(2)14-19-38(57)29(3)23-35(20-21-56)46(30(4)39(58)24-41(59)70-40)72-51-45(61)43(55(9)10)47(32(6)69-51)71-42-25-53(8,62)50(33(7)67-42)65-26-34-15-17-37(54)18-16-34/h14-19,21-22,29-33,35-36,39-40,42-52,58,60-62H,13,20,23-27H2,1-12H3/b19-14+,28-22+/t29-,30+,31-,32-,33+,35+,36-,39-,40-,42+,43-,44-,45-,46-,47-,48-,49-,50+,51+,52-,53-/m1/s1", "smiles": "CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OCc4ccc(F)cc4)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC" }, { "compound_id": 2124064, "pref_name": "FROVATRIPTAN SUCCINATE", "inchikey": "WHTHWNUUXINXHN-SBSPUUFOSA-N", "inchi": "InChI=1S/C14H17N3O.C4H6O4/c1-16-9-3-5-13-11(7-9)10-6-8(14(15)18)2-4-12(10)17-13;5-3(6)1-2-4(7)8/h2,4,6,9,16-17H,3,5,7H2,1H3,(H2,15,18);1-2H2,(H,5,6)(H,7,8)/t9-;/m1./s1", "smiles": "CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1.O=C(O)CCC(=O)O" }, { "compound_id": 2320389, "pref_name": "ARM-210", "inchikey": "JIGDAUOKKYKRKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19NO3S/c1-22-16-6-7-17-15(10-16)12-19(8-9-23-17)11-13-2-4-14(5-3-13)18(20)21/h2-7,10H,8-9,11-12H2,1H3,(H,20,21)", "smiles": "COc1ccc2c(c1)CN(Cc1ccc(C(=O)O)cc1)CCS2" }, { "compound_id": 2320203, "pref_name": "ALBITIAZOLIUM", "inchikey": "UZPXHZIQHWKNPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H42N2O2S2/c1-21-23(13-17-27)29-19-25(21)15-11-9-7-5-3-4-6-8-10-12-16-26-20-30-24(14-18-28)22(26)2/h19-20,27-28H,3-18H2,1-2H3/q+2", "smiles": "Cc1c(CCO)sc[n+]1CCCCCCCCCCCC[n+]1csc(CCO)c1C" }, { "compound_id": 2324171, "pref_name": "NAQUOTINIB", "inchikey": "QKDCLUARMDUUKN-XMMPIXPASA-N", "inchi": "InChI=1S/C30H42N8O3/c1-4-25-30(41-24-12-15-38(20-24)26(39)5-2)34-29(27(33-25)28(31)40)32-21-6-8-22(9-7-21)36-13-10-23(11-14-36)37-18-16-35(3)17-19-37/h5-9,23-24H,2,4,10-20H2,1,3H3,(H2,31,40)(H,32,34)/t24-/m1/s1", "smiles": "C=CC(=O)N1CC[C@@H](Oc2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)c(C(N)=O)nc2CC)C1" }, { "compound_id": 2123344, "pref_name": "CEFACLOR", "inchikey": "WKJGTOYAEQDNIA-IOOZKYRYSA-N", "inchi": "InChI=1S/C15H14ClN3O4S.H2O/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7;/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23);1H2/t9-,10-,14-;/m1./s1", "smiles": "N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1.O" }, { "compound_id": 2133823, "pref_name": "CHLORPROGUANIL", "inchikey": "ISZNZKHCRKXXAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15Cl2N5/c1-6(2)16-10(14)18-11(15)17-7-3-4-8(12)9(13)5-7/h3-6H,1-2H3,(H5,14,15,16,17,18)", "smiles": "CC(C)NC(=N)NC(=N)Nc1ccc(Cl)c(Cl)c1" }, { "compound_id": 2320614, "pref_name": "AXOMADOL", "inchikey": "LQJLLAOISDVBJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25NO3/c1-17(2)11-13-7-8-14(18)10-16(13,19)12-5-4-6-15(9-12)20-3/h4-6,9,13-14,18-19H,7-8,10-11H2,1-3H3", "smiles": "COc1cccc(C2(O)CC(O)CCC2CN(C)C)c1" }, { "compound_id": 2324516, "pref_name": "INUPADENANT", "inchikey": "QYCCLUSYHJXDEX-RWYGWLOXSA-N", "inchi": "InChI=1S/C25H26F2N8O4S2/c1-41(37)12-11-39-19-14-17(15(26)13-16(19)27)33-7-4-32(5-8-33)6-9-34-22-20(40-25(34)36)23-29-21(18-3-2-10-38-18)31-35(23)24(28)30-22/h2-3,10,13-14H,4-9,11-12H2,1H3,(H2,28,30)/t41-/m0/s1", "smiles": "C[S@+]([O-])CCOc1cc(N2CCN(CCn3c(=O)sc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)cc1F" }, { "compound_id": 2324839, "pref_name": "PF-03049423", "inchikey": "MNLNAGRCHNMKKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H32N6O4/c1-3-13-34-14-11-30-21-15-19(18-4-5-22(33-2)26-16-18)25-17-20(21)27-23(24(30)32)29-8-6-28(7-9-29)10-12-31/h4-5,15-17,31H,3,6-14H2,1-2H3", "smiles": "CCCOCCn1c(=O)c(N2CCN(CCO)CC2)nc2cnc(-c3ccc(OC)nc3)cc21" }, { "compound_id": 2138096, "pref_name": "5-(P-HYDROXYPHENYL)-5-PHENYLDANTOIN O-GLUCURONIDE", "inchikey": "RCYKZSJKDMUDIE-MXYJCWFVSA-N", "inchi": "InChI=1S/C21H20N2O9/c24-13-14(25)16(17(27)28)32-18(15(13)26)31-12-8-6-11(7-9-12)21(10-4-2-1-3-5-10)19(29)22-20(30)23-21/h1-9,13-16,18,24-26H,(H,27,28)(H2,22,23,29,30)/t13-,14-,15+,16-,18?,21?/m0/s1", "smiles": "O=C1NC(=O)C(c2ccccc2)(c2ccc(OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)N1" }, { "compound_id": 2319868, "pref_name": "OLEANDRIN", "inchikey": "QWTDCDSWAVIWER-VSBFTHSSSA-N", "inchi": "InChI=1S/C31H46O9/c1-16-28(35)23(33)13-26(38-16)40-20-7-9-29(3)19(12-20)5-6-22-21(29)8-10-30(4)27(18-11-25(34)37-15-18)24(39-17(2)32)14-31(22,30)36/h11,16,19-24,26-28,33,35-36H,5-10,12-15H2,1-4H3/t16-,19+,20-,21-,22+,23-,24-,26-,27-,28-,29-,30+,31-/m0/s1", "smiles": "CC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O[C@H]5C[C@H](O)[C@@H](O)[C@H](C)O5)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C1=CC(=O)OC1" }, { "compound_id": 2123252, "pref_name": "BUPRENORPHINE HYDROCHLORIDE", "inchikey": "UAIXRPCCYXNJMQ-HPRIMLMLSA-N", "inchi": "InChI=1S/C29H41NO4.ClH/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28;/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3;1H/t20-,21-,24-,26+,27-,28+,29+;/m1./s1", "smiles": "CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5.Cl" }, { "compound_id": 2319217, "pref_name": "TABIMORELIN", "inchikey": "WURGZWOTGMLDJP-ZCYANPAGSA-N", "inchi": "InChI=1S/C32H40N4O3/c1-32(2,33)19-11-16-29(37)35(4)28(22-24-17-18-25-14-9-10-15-26(25)20-24)31(39)36(5)27(30(38)34-3)21-23-12-7-6-8-13-23/h6-18,20,27-28H,19,21-22,33H2,1-5H3,(H,34,38)/b16-11+/t27-,28-/m1/s1", "smiles": "CNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N" }, { "compound_id": 2124245, "pref_name": "ICOSAPENT ETHYL", "inchikey": "SSQPWTVBQMWLSZ-AAQCHOMXSA-N", "inchi": "InChI=1S/C22H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-21H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-", "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OCC" }, { "compound_id": 2138219, "pref_name": "METABOLITE 1A", "inchikey": "ZONKPOICDFFRNF-UGQOMJHJSA-N", "inchi": "InChI=1S/C24H23NO9/c26-16(33-24-20(29)18(27)19(28)22(34-24)23(30)31)12-11-15-25-17(13-7-3-1-4-8-13)21(32-15)14-9-5-2-6-10-14/h1-10,18-20,22,24,27-29H,11-12H2,(H,30,31)/t18-,19-,20+,22-,24?/m0/s1", "smiles": "O=C(CCc1nc(-c2ccccc2)c(-c2ccccc2)o1)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O" }, { "compound_id": 2125307, "pref_name": "STREPTOMYCIN SULFATE", "inchikey": "QTENRWWVYAAPBI-YCRXJPFRSA-N", "inchi": "InChI=1S/2C21H39N7O12.3H2O4S/c2*1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35;3*1-5(2,3)4/h2*4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28);3*(H2,1,2,3,4)/t2*5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+;;;/m00.../s1", "smiles": "CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](N=C(N)N)[C@H](O)[C@@H](N=C(N)N)[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O.CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](N=C(N)N)[C@H](O)[C@@H](N=C(N)N)[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O" }, { "compound_id": 2319068, "pref_name": "TAK-285", "inchikey": "ZYQXEVJIFYIBHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H25ClF3N5O3/c1-25(2,37)14-22(36)31-9-11-35-10-8-20-23(35)24(33-15-32-20)34-17-6-7-21(19(27)13-17)38-18-5-3-4-16(12-18)26(28,29)30/h3-8,10,12-13,15,37H,9,11,14H2,1-2H3,(H,31,36)(H,32,33,34)", "smiles": "CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21" }, { "compound_id": 2126830, "pref_name": "GEFAPIXANT", "inchikey": "HLWURFKMDLAKOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19N5O4S/c1-7(2)8-4-10(22-3)12(24(17,20)21)5-9(8)23-11-6-18-14(16)19-13(11)15/h4-7H,1-3H3,(H2,17,20,21)(H4,15,16,18,19)", "smiles": "COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1S(N)(=O)=O" }, { "compound_id": 2323908, "pref_name": "BENAZEPRIL HYDROCHLORIDE", "inchikey": "VPSRQEHTHIMDQM-FKLPMGAJSA-N", "inchi": "InChI=1S/C24H28N2O5.ClH/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28;/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28);1H/t19-,20-;/m0./s1", "smiles": "CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O.Cl" }, { "compound_id": 2128017, "pref_name": "RELEBACTAM", "inchikey": "TWFRCSHLWKJBQH-UXQCFNEQSA-N", "inchi": "InChI=1S/C12H20N4O6S.H2O/c17-11(14-8-3-5-13-6-4-8)10-2-1-9-7-15(10)12(18)16(9)22-23(19,20)21;/h8-10,13H,1-7H2,(H,14,17)(H,19,20,21);1H2/t9-,10+;/m1./s1", "smiles": "O.O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O" }, { "compound_id": 2127407, "pref_name": "MK-7145", "inchikey": "OCKGFTQIICXDQW-ZEQRLZLVSA-N", "inchi": "InChI=1S/C26H30N2O6/c1-15-17(3-5-19-21(15)13-33-25(19)31)23(29)11-27-7-9-28(10-8-27)12-24(30)18-4-6-20-22(16(18)2)14-34-26(20)32/h3-6,23-24,29-30H,7-14H2,1-2H3/t23-,24-/m0/s1", "smiles": "Cc1c([C@@H](O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)ccc2c1COC2=O" }, { "compound_id": 2124568, "pref_name": "MECLOFENAMATE SODIUM", "inchikey": "OGPIIGMUPMPMNT-UHFFFAOYSA-M", "inchi": "InChI=1S/C14H11Cl2NO2.Na/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19;/h2-7,17H,1H3,(H,18,19);/q;+1/p-1", "smiles": "Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl.[Na+]" }, { "compound_id": 2127325, "pref_name": "MEPERIDINE", "inchikey": "XADCESSVHJOZHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3", "smiles": "CCOC(=O)C1(c2ccccc2)CCN(C)CC1" }, { "compound_id": 2124439, "pref_name": "LAROTRECTINIB SULFATE", "inchikey": "PXHANKVTFWSDSG-QLOBERJESA-N", "inchi": "InChI=1S/C21H22F2N6O2.H2O4S/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27;1-5(2,3)4/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31);(H2,1,2,3,4)/t14-,18+;/m0./s1", "smiles": "O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1.O=S(=O)(O)O" }, { "compound_id": 2131014, "pref_name": "TERIZIDONE", "inchikey": "ODKYYBOHSVLGNU-IAGONARPSA-N", "inchi": "InChI=1S/C14H14N4O4/c19-13-11(7-21-17-13)15-5-9-1-2-10(4-3-9)6-16-12-8-22-18-14(12)20/h1-6,11-12H,7-8H2,(H,17,19)(H,18,20)/b15-5+,16-6+", "smiles": "O=C1NOCC1/N=C/c1ccc(/C=N/C2CONC2=O)cc1" }, { "compound_id": 2127039, "pref_name": "INTOPLICINE", "inchikey": "QROONAIPJKQFMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N4O/c1-13-12-23-21(22-9-4-10-25(2)3)19-18-16-7-6-15(26)11-14(16)5-8-17(18)24-20(13)19/h5-8,11-12,24,26H,4,9-10H2,1-3H3,(H,22,23)", "smiles": "Cc1cnc(NCCCN(C)C)c2c1[nH]c1ccc3cc(O)ccc3c12" }, { "compound_id": 2125461, "pref_name": "TICLOPIDINE HYDROCHLORIDE", "inchikey": "MTKNGOHFNXIVOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14ClNS.ClH/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14;/h1-4,6,8H,5,7,9-10H2;1H", "smiles": "Cl.Clc1ccccc1CN1CCc2sccc2C1" }, { "compound_id": 2128620, "pref_name": "VALOPICITABINE", "inchikey": "TVRCRTJYMVTEFS-ICGCPXGVSA-N", "inchi": "InChI=1S/C15H24N4O6/c1-7(2)10(17)12(21)25-11-8(6-20)24-13(15(11,3)23)19-5-4-9(16)18-14(19)22/h4-5,7-8,10-11,13,20,23H,6,17H2,1-3H3,(H2,16,18,22)/t8-,10+,11-,13-,15-/m1/s1", "smiles": "CC(C)[C@H](N)C(=O)O[C@@H]1[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@]1(C)O" }, { "compound_id": 2323841, "pref_name": "DOTA-NOC", "inchikey": "PZCJTYVWTGPGOH-OKVMNLLFSA-N", "inchi": "InChI=1S/C69H94N14O17S2/c1-42(85)55(39-84)76-68(99)57-41-102-101-40-56(77-64(95)52(31-44-13-4-3-5-14-44)72-58(87)35-80-23-25-81(36-59(88)89)27-29-83(38-61(92)93)30-28-82(26-24-80)37-60(90)91)67(98)75-53(32-46-17-12-16-45-15-6-7-18-48(45)46)66(97)74-54(33-47-34-71-50-20-9-8-19-49(47)50)65(96)73-51(21-10-11-22-70)63(94)79-62(43(2)86)69(100)78-57/h3-9,12-20,34,42-43,51-57,62,71,84-86H,10-11,21-33,35-41,70H2,1-2H3,(H,72,87)(H,73,96)(H,74,97)(H,75,98)(H,76,99)(H,77,95)(H,78,100)(H,79,94)(H,88,89)(H,90,91)(H,92,93)/t42-,43-,51+,52-,53+,54-,55-,56+,57+,62+/m1/s1", "smiles": "C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O" }, { "compound_id": 2321940, "pref_name": "ARA-5'-CMP", "inchikey": "IERHLVCPSMICTF-CCXZUQQUSA-N", "inchi": "InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7+,8-/m1/s1", "smiles": "Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c(=O)n1" }, { "compound_id": 2126643, "pref_name": "ESTRAMUSTINE", "inchikey": "FRPJXPJMRWBBIH-RBRWEJTLSA-N", "inchi": "InChI=1S/C23H31Cl2NO3/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27/h3,5,14,18-21,27H,2,4,6-13H2,1H3/t18-,19-,20+,21+,23+/m1/s1", "smiles": "C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2O" }, { "compound_id": 2138335, "pref_name": "13,31-DIDEMETHYL TACROLIMUS (M-VI)", "inchikey": "HYZMTZWWIIJDPV-SGUIJPSRSA-N", "inchi": "InChI=1S/C42H65NO12/c1-8-11-29-17-23(2)16-24(3)18-35(53-7)37(48)36-20-26(5)42(52,55-36)39(49)40(50)43-15-10-9-12-30(43)41(51)54-38(27(6)32(45)22-33(29)46)25(4)19-28-13-14-31(44)34(47)21-28/h8,17,19,24,26-32,34-38,44-45,47-48,52H,1,9-16,18,20-22H2,2-7H3/b23-17+,25-19+/t24-,26?,27+,28-,29+,30-,31+,32-,34+,35-,36?,37-,38+,42?/m0/s1", "smiles": "C=CC[C@@H]1/C=C(\\C)C[C@H](C)C[C@H](OC)[C@H](O)C2CC(C)C(O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](O)C2)[C@H](C)[C@@H](O)CC1=O" }, { "compound_id": 2125850, "pref_name": "ARZOXIFENE HYDROCHLORIDE", "inchikey": "NHSNLUIMAQQXGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H29NO4S.ClH/c1-31-22-8-5-20(6-9-22)28-27(25-14-7-21(30)19-26(25)34-28)33-24-12-10-23(11-13-24)32-18-17-29-15-3-2-4-16-29;/h5-14,19,30H,2-4,15-18H2,1H3;1H", "smiles": "COc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1.Cl" }, { "compound_id": 2124233, "pref_name": "IBANDRONATE SODIUM", "inchikey": "LXLBEOAZMZAZND-UHFFFAOYSA-M", "inchi": "InChI=1S/C9H23NO7P2.Na/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17;/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17);/q;+1/p-1", "smiles": "CCCCCN(C)CCC(O)(P(=O)([O-])O)P(=O)(O)O.[Na+]" }, { "compound_id": 2127664, "pref_name": "OXYMORPHONE", "inchikey": "UQCNKQCJZOAFTQ-ISWURRPUSA-N", "inchi": "InChI=1S/C17H19NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,12,15,19,21H,4-8H2,1H3/t12-,15+,16+,17-/m1/s1", "smiles": "CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5" }, { "compound_id": 2319114, "pref_name": "ROVAZOLAC", "inchikey": "ZUMNJDGBYXHASJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19F3N2O4S/c1-3-30-20(27)13-26-18(12-19(25-26)21(22,23)24)15-9-7-14(8-10-15)16-5-4-6-17(11-16)31(2,28)29/h4-12H,3,13H2,1-2H3", "smiles": "CCOC(=O)Cn1nc(C(F)(F)F)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1" }, { "compound_id": 2127818, "pref_name": "PHENOL", "inchikey": "ISWSIDIOOBJBQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H", "smiles": "Oc1ccccc1" }, { "compound_id": 2123801, "pref_name": "ELETRIPTAN HYDROBROMIDE", "inchikey": "UTINOWOSWSPFLJ-FSRHSHDFSA-N", "inchi": "InChI=1S/C22H26N2O2S.BrH/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20;/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3;1H/t19-;/m1./s1", "smiles": "Br.CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12" }, { "compound_id": 2123032, "pref_name": "APOMORPHINE HYDROCHLORIDE", "inchikey": "SKYZYDSNJIOXRL-BTQNPOSSSA-N", "inchi": "InChI=1S/C17H17NO2.ClH/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12;/h2-6,13,19-20H,7-9H2,1H3;1H/t13-;/m1./s1", "smiles": "CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl" }, { "compound_id": 2318913, "pref_name": "BROMODIPHENHYDRAMINE", "inchikey": "NUNIWXHYABYXKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3", "smiles": "CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1" }, { "compound_id": 2125316, "pref_name": "SULCONAZOLE NITRATE", "inchikey": "CRKGMGQUHDNAPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15Cl3N2S.HNO3/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21;2-1(3)4/h1-9,12,18H,10-11H2;(H,2,3,4)", "smiles": "Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O" }, { "compound_id": 2124031, "pref_name": "FLURANDRENOLIDE", "inchikey": "POPFMWWJOGLOIF-XWCQMRHXSA-N", "inchi": "InChI=1S/C24H33FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h7,13-14,16-17,19-20,26,28H,5-6,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1", "smiles": "CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1" }, { "compound_id": 2125887, "pref_name": "AVIBACTAM", "inchikey": "NDCUAPJVLWFHHB-UHNVWZDZSA-N", "inchi": "InChI=1S/C7H11N3O6S/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15/h4-5H,1-3H2,(H2,8,11)(H,13,14,15)/t4-,5+/m1/s1", "smiles": "NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O" }, { "compound_id": 2324728, "pref_name": "SIRPIGLENASTAT", "inchikey": "LQNMCWOJACNQQM-PMACEKPBSA-N", "inchi": "InChI=1S/C22H27N5O5/c1-13(2)32-22(31)19(9-8-16(29)12-25-23)27-21(30)20(26-14(3)28)10-15-11-24-18-7-5-4-6-17(15)18/h4-7,11-13,19-20,24H,8-10H2,1-3H3,(H,26,28)(H,27,30)/t19-,20-/m0/s1", "smiles": "CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)OC(C)C" }, { "compound_id": 2318621, "pref_name": "KL-1333", "inchikey": "AJFWITSBVLLDCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2O2/c1-7(2)14-15-10-8-5-3-4-6-9(8)12(17)13(18)11(10)16-14/h3-7H,1-2H3,(H,15,16)", "smiles": "CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2" }, { "compound_id": 2130813, "pref_name": "RIBOFLAVIN", "inchikey": "AUNGANRZJHBGPY-SCRDCRAPSA-N", "inchi": "InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1", "smiles": "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C" }, { "compound_id": 2322140, "pref_name": "DOTHIEPIN HYDROCHLORIDE", "inchikey": "XUPZAARQDNSRJB-SJDTYFKWSA-N", "inchi": "InChI=1S/C19H21NS.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H/b17-11+;", "smiles": "CN(C)CC/C=C1\\c2ccccc2CSc2ccccc21.Cl" }, { "compound_id": 2123362, "pref_name": "CEFPODOXIME PROXETIL", "inchikey": "LTINZAODLRIQIX-FBXRGJNPSA-N", "inchi": "InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1", "smiles": "COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\\OC)c3csc(N)n3)[C@H]2SC1" }, { "compound_id": 2322072, "pref_name": "PHENAZOCINE HYDROBROMIDE", "inchikey": "MNMGNPZLUMHSKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27NO.BrH/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17;/h3-9,15-16,21,24H,10-14H2,1-2H3;1H", "smiles": "Br.CC1C2Cc3ccc(O)cc3C1(C)CCN2CCc1ccccc1" }, { "compound_id": 2320851, "pref_name": "GAMMA-TOCOPHEROL", "inchikey": "QUEDXNHFTDJVIY-DQCZWYHMSA-N", "inchi": "InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1", "smiles": "Cc1c(O)cc2c(c1C)O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2" }, { "compound_id": 2124118, "pref_name": "GLYCOPYRROLATE", "inchikey": "VPNYRYCIDCJBOM-UHFFFAOYSA-M", "inchi": "InChI=1S/C19H28NO3.BrH/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15;/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;1H/q+1;/p-1", "smiles": "C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.[Br-]" }, { "compound_id": 2127617, "pref_name": "ONALESPIB", "inchikey": "IFRGXKKQHBVPCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H31N3O3/c1-16(2)20-11-21(23(29)12-22(20)28)24(30)27-14-18-5-4-17(10-19(18)15-27)13-26-8-6-25(3)7-9-26/h4-5,10-12,16,28-29H,6-9,13-15H2,1-3H3", "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O" }, { "compound_id": 2123645, "pref_name": "DEXBROMPHENIRAMINE MALEATE", "inchikey": "SRGKFVAASLQVBO-DASCVMRKSA-N", "inchi": "InChI=1S/C16H19BrN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t15-;/m0./s1", "smiles": "CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1.O=C(O)/C=C\\C(=O)O" }, { "compound_id": 2323962, "pref_name": "ENISAMIUM", "inchikey": "QOEJDHLJOKRPJG-UHFFFAOYSA-O", "inchi": "InChI=1S/C14H14N2O/c1-16-9-7-13(8-10-16)14(17)15-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3/p+1", "smiles": "C[n+]1ccc(C(=O)NCc2ccccc2)cc1" }, { "compound_id": 2320465, "pref_name": "E-FLUPENTIXOL", "inchikey": "NJMYODHXAKYRHW-BLLMUTORSA-N", "inchi": "InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5+", "smiles": "OCCN1CCN(CC/C=C2\\c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1" }, { "compound_id": 2319976, "pref_name": "MEDRONIC ACID", "inchikey": "MBKDYNNUVRNNRF-UHFFFAOYSA-N", "inchi": "InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)", "smiles": "O=P(O)(O)CP(=O)(O)O" }, { "compound_id": 2124943, "pref_name": "PENTOSTATIN", "inchikey": "FPVKHBSQESCIEP-JQCXWYLXSA-N", "inchi": "InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1", "smiles": "OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)C[C@@H]1O" }, { "compound_id": 2319197, "pref_name": "CROBENETINE", "inchikey": "VCCBCXVFGHTDQN-UODBTFMRSA-N", "inchi": "InChI=1S/C25H33NO2/c1-18(28-17-19-9-6-5-7-10-19)16-26-14-13-25(4)21-11-8-12-22(27)20(21)15-23(26)24(25,2)3/h5-12,18,23,27H,13-17H2,1-4H3/t18-,23+,25-/m0/s1", "smiles": "C[C@@H](CN1CC[C@@]2(C)c3cccc(O)c3C[C@@H]1C2(C)C)OCc1ccccc1" }, { "compound_id": 2320738, "pref_name": "CANNABIDIVARIN", "inchikey": "REOZWEGFPHTFEI-JKSUJKDBSA-N", "inchi": "InChI=1S/C19H26O2/c1-5-6-14-10-17(20)19(18(21)11-14)16-9-13(4)7-8-15(16)12(2)3/h9-11,15-16,20-21H,2,5-8H2,1,3-4H3/t15-,16+/m0/s1", "smiles": "C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCC)cc1O" }, { "compound_id": 2138013, "pref_name": "ALCOPHOSPHAMIDE", "inchikey": "BZGFIGVSVQRQBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H17Cl2N2O3P/c8-2-4-11(5-3-9)15(10,13)14-7-1-6-12/h12H,1-7H2,(H2,10,13)", "smiles": "NP(=O)(OCCCO)N(CCCl)CCCl" }, { "compound_id": 2321278, "pref_name": "GLUMETINIB", "inchikey": "RYBLECYFLJXEJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17N9O2S/c1-27-11-16(7-24-27)14-3-4-20-23-10-21(29(20)13-14)33(31,32)30-19-5-15(6-22-18(19)9-26-30)17-8-25-28(2)12-17/h3-13H,1-2H3", "smiles": "Cn1cc(-c2cnc3cnn(S(=O)(=O)c4cnc5ccc(-c6cnn(C)c6)cn45)c3c2)cn1" }, { "compound_id": 2137761, "pref_name": "(S)-8-HYDROXYWARFARIN", "inchikey": "BHBOXPNWDGYJNB-AWEZNQCLSA-N", "inchi": "InChI=1S/C19H16O5/c1-11(20)10-14(12-6-3-2-4-7-12)16-17(22)13-8-5-9-15(21)18(13)24-19(16)23/h2-9,14,21-22H,10H2,1H3/t14-/m0/s1", "smiles": "CC(=O)C[C@@H](c1ccccc1)c1c(O)c2cccc(O)c2oc1=O" }, { "compound_id": 2125714, "pref_name": "AGOMELATINE", "inchikey": "YJYPHIXNFHFHND-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)", "smiles": "COc1ccc2cccc(CCNC(C)=O)c2c1" }, { "compound_id": 2122835, "pref_name": "ACEBUTOLOL HYDROCHLORIDE", "inchikey": "KTUFKADDDORSSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28N2O4.ClH/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3;/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23);1H", "smiles": "CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1.Cl" }, { "compound_id": 2123188, "pref_name": "BETAMETHASONE VALERATE", "inchikey": "SNHRLVCMMWUAJD-SUYDQAKGSA-N", "inchi": "InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19-,20-,21-,24-,25-,26-,27-/m0/s1", "smiles": "CCCCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C" }, { "compound_id": 2125817, "pref_name": "APITOLISIB", "inchikey": "YOVVNQKCSKSHKT-HNNXBMFYSA-N", "inchi": "InChI=1S/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/t15-/m0/s1", "smiles": "Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12" }, { "compound_id": 2319411, "pref_name": "MLN-8054", "inchikey": "HHFBDROWDBDFBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)", "smiles": "O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1" }, { "compound_id": 2124041, "pref_name": "FLUTICASONE PROPIONATE", "inchikey": "WMWTYOKRWGGJOA-CENSZEJFSA-N", "inchi": "InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1", "smiles": "CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C" }, { "compound_id": 2319051, "pref_name": "AZD-8055", "inchikey": "KVLFRAWTRWDEDF-IRXDYDNUSA-N", "inchi": "InChI=1S/C25H31N5O4/c1-16-14-33-10-8-29(16)24-20-5-6-21(18-4-7-22(32-3)19(12-18)13-31)26-23(20)27-25(28-24)30-9-11-34-15-17(30)2/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3/t16-,17-/m0/s1", "smiles": "COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CO" }, { "compound_id": 2127736, "pref_name": "PENCLOMEDINE", "inchikey": "DZVPGIORVGSQMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl5NO2/c1-15-5-3(9)6(8(11,12)13)14-7(16-2)4(5)10/h1-2H3", "smiles": "COc1nc(C(Cl)(Cl)Cl)c(Cl)c(OC)c1Cl" }, { "compound_id": 2126181, "pref_name": "CEFMETAZOLE", "inchikey": "SNBUBQHDYVFSQF-HIFRSBDPSA-N", "inchi": "InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/t13-,15+/m1/s1", "smiles": "CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21" }, { "compound_id": 2124838, "pref_name": "ONDANSETRON", "inchikey": "FELGMEQIXOGIFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3", "smiles": "Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O" }, { "compound_id": 2320625, "pref_name": "LECOZOTAN HYDROCHLORIDE", "inchikey": "GXYZREDEYDFJPT-ZMBIFBSDSA-N", "inchi": "InChI=1S/C28H29N5O3.ClH/c1-21(31-13-15-32(16-14-31)24-5-4-6-25-27(24)36-18-17-35-25)20-33(26-7-2-3-12-30-26)28(34)23-10-8-22(19-29)9-11-23;/h2-12,21H,13-18,20H2,1H3;1H/t21-;/m1./s1", "smiles": "C[C@H](CN(C(=O)c1ccc(C#N)cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1.Cl" }, { "compound_id": 2123005, "pref_name": "AMOXICILLIN", "inchikey": "LSQZJLSUYDQPKJ-NJBDSQKTSA-N", "inchi": "InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O" }, { "compound_id": 2122911, "pref_name": "ALFENTANIL HYDROCHLORIDE", "inchikey": "AQORHZJDCHLLJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H32N6O3.ClH/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26;/h6-10H,4-5,11-17H2,1-3H3;1H", "smiles": "CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1.Cl" }, { "compound_id": 2123638, "pref_name": "DEXAMETHASONE", "inchikey": "UREBDLICKHMUKA-CXSFZGCWSA-N", "inchi": "InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO" }, { "compound_id": 2125447, "pref_name": "THIETHYLPERAZINE MALEATE", "inchikey": "RVBRTNPNFYFDMZ-SPIKMXEPSA-N", "inchi": "InChI=1S/C22H29N3S2.2C4H4O4/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24;2*5-3(6)1-2-4(7)8/h4-5,7-10,17H,3,6,11-16H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-", "smiles": "CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2.O=C(O)/C=C\\C(=O)O.O=C(O)/C=C\\C(=O)O" }, { "compound_id": 2126041, "pref_name": "BMS-986020", "inchikey": "GQBRZBHEPUQRPL-LJQANCHMSA-N", "inchi": "InChI=1S/C29H26N2O5/c1-18-25(30-28(34)35-19(2)20-6-4-3-5-7-20)26(36-31-18)23-10-8-21(9-11-23)22-12-14-24(15-13-22)29(16-17-29)27(32)33/h3-15,19H,16-17H2,1-2H3,(H,30,34)(H,32,33)/t19-/m1/s1", "smiles": "Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1" }, { "compound_id": 2138023, "pref_name": "1-(2-HYDROXYETHYL)-2-HYDROXYMETHYL-5-NITROIMIDAZOLE", "inchikey": "AEHPOYAOLCAMIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9N3O4/c10-2-1-8-5(4-11)7-3-6(8)9(12)13/h3,10-11H,1-2,4H2", "smiles": "O=[N+]([O-])c1cnc(CO)n1CCO" }, { "compound_id": 2320177, "pref_name": "CLOBETASONE BUTYRATE", "inchikey": "FBRAWBYQGRLCEK-RJFLZJKCSA-N", "inchi": "InChI=1S/C26H32ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,18-19H,5-8,11,13-14H2,1-4H3/t15-,18+,19-,23+,24+,25-,26+/m1/s1", "smiles": "CCCC(=O)O[C@]1(C(=O)CCl)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)C(=O)C[C@@]21C" }, { "compound_id": 2321414, "pref_name": "EPETIRIMOD ESYLATE", "inchikey": "WGQREWBBEJMLOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N5.C2H6O3S.H2O/c1-8(2)6-18-7-16-11-12(18)10-9(17-13(11)14)4-3-5-15-10;1-2-6(3,4)5;/h3-5,7-8H,6H2,1-2H3,(H2,14,17);2H2,1H3,(H,3,4,5);1H2", "smiles": "CC(C)Cn1cnc2c(N)nc3cccnc3c21.CCS(=O)(=O)O.O" }, { "compound_id": 2127914, "pref_name": "PROCAINAMIDE", "inchikey": "REQCZEXYDRLIBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)", "smiles": "CCN(CC)CCNC(=O)c1ccc(N)cc1" }, { "compound_id": 2324183, "pref_name": "BETAHISTINE HYDROCHLORIDE", "inchikey": "XVDFMHARQUBJRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2.2ClH/c1-9-7-5-8-4-2-3-6-10-8;;/h2-4,6,9H,5,7H2,1H3;2*1H", "smiles": "CNCCc1ccccn1.Cl.Cl" }, { "compound_id": 2320651, "pref_name": "CLOFOREX", "inchikey": "TZWKUQDQKPYNLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18ClNO2/c1-4-17-12(16)15-13(2,3)9-10-5-7-11(14)8-6-10/h5-8H,4,9H2,1-3H3,(H,15,16)", "smiles": "CCOC(=O)NC(C)(C)Cc1ccc(Cl)cc1" }, { "compound_id": 2123359, "pref_name": "CEFOTIAM HYDROCHLORIDE", "inchikey": "SVSFIELZISOJDT-XRZFDKQNSA-N", "inchi": "InChI=1S/C18H23N9O4S3.ClH/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10;/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31);1H/t12-,15-;/m1./s1", "smiles": "CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1.Cl" }, { "compound_id": 2133996, "pref_name": "TETRACAINE", "inchikey": "GKCBAIGFKIBETG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3", "smiles": "CCCCNc1ccc(C(=O)OCCN(C)C)cc1" }, { "compound_id": 2320180, "pref_name": "LERIGLITAZONE", "inchikey": "OXVFDZYQLGRLCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O4S/c1-12(22)14-4-5-15(20-11-14)8-9-25-16-6-2-13(3-7-16)10-17-18(23)21-19(24)26-17/h2-7,11-12,17,22H,8-10H2,1H3,(H,21,23,24)", "smiles": "CC(O)c1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1" }, { "compound_id": 2323678, "pref_name": "VANCOMYCIN HYDROCHLORIDE", "inchikey": "LCTORFDMHNKUSG-XTTLPDOESA-N", "inchi": "InChI=1S/C66H75Cl2N9O24.ClH/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92;/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95);1H/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-;/m0./s1", "smiles": "CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O.Cl" }, { "compound_id": 2324575, "pref_name": "CONTELTINIB ", "inchikey": "NPJCURIANJMFEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H45N9O3S/c1-22(2)38-45(42,43)29-8-6-5-7-27(29)34-31-25-11-14-33-30(25)36-32(37-31)35-26-10-9-24(21-28(26)44-4)40-15-12-23(13-16-40)41-19-17-39(3)18-20-41/h5-10,21-23,38H,11-20H2,1-4H3,(H3,33,34,35,36,37)", "smiles": "COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc2c(c(Nc3ccccc3S(=O)(=O)NC(C)C)n1)CCN2" }, { "compound_id": 2320668, "pref_name": "S-ADENOSYL-L-METHIONINE", "inchikey": "MEFKEPWMEQBLKI-YDBXVIPQSA-N", "inchi": "InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7?,8-,10-,11-,14-,27?/m1/s1", "smiles": "C[S+](CCC(N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O" }, { "compound_id": 2138206, "pref_name": "((S)-1-{(1S,2S)-1-BENZYL-2-HYDROXY-3-[N'-((S)-2-METHOXYCARBONYLAMINO-3,3-DIMETHYL-BUTYRYL)-N-(4-PYRIDIN-2-YL-BENZYL)-HYDRAZINO]-PROPYLCARBAMOYL}-3-HYDROXY-2,2-DIMETHYL-PROPYL)-CARBAMIC ACID METHYL ESTER", "inchikey": "OJYUSGQDUGFHOF-GASGPIRDSA-N", "inchi": "InChI=1S/C38H52N6O8/c1-37(2,3)31(41-35(49)51-6)34(48)43-44(22-26-16-18-27(19-17-26)28-15-11-12-20-39-28)23-30(46)29(21-25-13-9-8-10-14-25)40-33(47)32(38(4,5)24-45)42-36(50)52-7/h8-20,29-32,45-46H,21-24H2,1-7H3,(H,40,47)(H,41,49)(H,42,50)(H,43,48)/t29-,30-,31+,32+/m0/s1", "smiles": "COC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)CO)C(C)(C)C" }, { "compound_id": 2323808, "pref_name": "IOMEPROL", "inchikey": "NJKDOADNQSYQEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)", "smiles": "CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I" }, { "compound_id": 2123563, "pref_name": "CYCRIMINE HYDROCHLORIDE", "inchikey": "WBCWFMFZMRFRLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H29NO.ClH/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20;/h1,3-4,9-10,18,21H,2,5-8,11-16H2;1H", "smiles": "Cl.OC(CCN1CCCCC1)(c1ccccc1)C1CCCC1" }, { "compound_id": 2138277, "pref_name": "1-(3-CARBOXYPROPYL)-3,7-DIMETHYLXANTHINE", "inchikey": "WKASGTGXOGALBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N4O4/c1-13-6-12-9-8(13)10(18)15(11(19)14(9)2)5-3-4-7(16)17/h6H,3-5H2,1-2H3,(H,16,17)", "smiles": "Cn1cnc2c1c(=O)n(CCCC(=O)O)c(=O)n2C" }, { "compound_id": 2322245, "pref_name": "SIMPINICLINE", "inchikey": "FNEHSHNEXMPCLJ-VWCDRPFISA-N", "inchi": "InChI=1S/C10H13N3/c1(9-3-4-11-5-9)2-10-6-12-8-13-7-10/h1-2,6-9,11H,3-5H2/b2-1+/t9-/m0/s1", "smiles": "C(=C/[C@H]1CCNC1)\\c1cncnc1" }, { "compound_id": 2322147, "pref_name": "REPROXALAP", "inchikey": "GUHFUVLKYSQIOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13ClN2O/c1-12(2,16)11-9(14)6-7-5-8(13)3-4-10(7)15-11/h3-6,16H,14H2,1-2H3", "smiles": "CC(C)(O)c1nc2ccc(Cl)cc2cc1N" }, { "compound_id": 2321358, "pref_name": "IOFORMINOL", "inchikey": "BFVVDRUCXCIALU-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H40I6N6O15/c34-22-18(30(57)40-1-13(52)7-46)24(36)28(25(37)19(22)31(58)41-2-14(53)8-47)44(11-50)5-17(56)6-45(12-51)29-26(38)20(32(59)42-3-15(54)9-48)23(35)21(27(29)39)33(60)43-4-16(55)10-49/h11-17,46-49,52-56H,1-10H2,(H,40,57)(H,41,58)(H,42,59)(H,43,60)", "smiles": "O=CN(CC(O)CN(C=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I" }, { "compound_id": 2319890, "pref_name": "DIBENZEPIN HYDROCHLORIDE", "inchikey": "RJPZIQRLRMWPRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N3O.ClH/c1-19(2)12-13-21-17-11-7-6-10-16(17)20(3)15-9-5-4-8-14(15)18(21)22;/h4-11H,12-13H2,1-3H3;1H", "smiles": "CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21.Cl" }, { "compound_id": 2319687, "pref_name": "MAGNESIUM TRISILICATE", "inchikey": "GXGAKHNRMVGRPK-UHFFFAOYSA-N", "inchi": "InChI=1S/2Mg.O8Si3/c;;1-9(2)7-11(5,6)8-10(3)4/q2*+2;-4", "smiles": "O=[Si]([O-])O[Si]([O-])([O-])O[Si](=O)[O-].[Mg+2].[Mg+2]" }, { "compound_id": 2319624, "pref_name": "LONAPRISAN", "inchikey": "VHZPUDNSVGRVMB-RXDLHWJPSA-N", "inchi": "InChI=1S/C28H29F5O3/c1-15(34)16-3-5-17(6-4-16)22-14-25(2)23(11-12-26(25,36)27(29,30)28(31,32)33)21-9-7-18-13-19(35)8-10-20(18)24(21)22/h3-6,13,21-23,36H,7-12,14H2,1-2H3/t21-,22+,23-,25-,26-/m0/s1", "smiles": "CC(=O)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1" }, { "compound_id": 2320543, "pref_name": "TACRINE", "inchikey": "YLJREFDVOIBQDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)", "smiles": "Nc1c2c(nc3ccccc13)CCCC2" }, { "compound_id": 2125753, "pref_name": "ALUMINUM PHOSPHATE", "inchikey": "ILRRQNADMUWWFW-UHFFFAOYSA-K", "inchi": "InChI=1S/Al.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+3;/p-3", "smiles": "O=P([O-])([O-])[O-].[Al+3]" }, { "compound_id": 2319172, "pref_name": "RSV-604", "inchikey": "MTPVBMVUENFFLL-HXUWFJFHSA-N", "inchi": "InChI=1S/C22H17FN4O2/c23-16-11-5-7-13-18(16)25-22(29)27-20-21(28)24-17-12-6-4-10-15(17)19(26-20)14-8-2-1-3-9-14/h1-13,20H,(H,24,28)(H2,25,27,29)/t20-/m1/s1", "smiles": "O=C(Nc1ccccc1F)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O" }, { "compound_id": 2324122, "pref_name": "VK-0214", "inchikey": "GFJCILQBXUTOGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25O5P/c1-16-10-21(28-15-29(25,26)27)11-17(2)22(16)14-19-8-9-23(24)20(13-19)12-18-6-4-3-5-7-18/h3-11,13,24H,12,14-15H2,1-2H3,(H2,25,26,27)", "smiles": "Cc1cc(OCP(=O)(O)O)cc(C)c1Cc1ccc(O)c(Cc2ccccc2)c1" }, { "compound_id": 2137991, "pref_name": "5-(3-PYRIDYL)-TETRAHYDROFURAN-2-ONE", "inchikey": "TUQJJRAPYHGKLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO2/c11-9-4-3-8(12-9)7-2-1-5-10-6-7/h1-2,5-6,8H,3-4H2", "smiles": "O=C1CCC(c2cccnc2)O1" }, { "compound_id": 2125863, "pref_name": "ATAMESTANE", "inchikey": "PEPMWUSGRKINHX-TXTPUJOMSA-N", "inchi": "InChI=1S/C20H26O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h10-11,15-17H,4-9H2,1-3H3/t15-,16-,17-,19-,20-/m0/s1", "smiles": "CC1=CC(=O)C=C2CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]3[C@@]12C" }, { "compound_id": 2137737, "pref_name": "DEMETHYLCITALOPRAM", "inchikey": "PTJADDMMFYXMMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19FN2O/c1-22-10-2-9-19(16-4-6-17(20)7-5-16)18-8-3-14(12-21)11-15(18)13-23-19/h3-8,11,22H,2,9-10,13H2,1H3", "smiles": "CNCCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21" }, { "compound_id": 2124839, "pref_name": "ONDANSETRON HYDROCHLORIDE", "inchikey": "MKBLHFILKIKSQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O.ClH/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2;/h3-6,9-10,13H,7-8,11H2,1-2H3;1H", "smiles": "Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O.Cl" }, { "compound_id": 2319255, "pref_name": "CIBINETIDE", "inchikey": "WZTIQQBMSJTRBR-WYKNNRPVSA-N", "inchi": "InChI=1S/C51H84N16O21/c1-22(2)17-30(47(84)65-32(19-36(53)71)48(85)66-33(20-68)49(86)67-34(21-69)50(87)88)63-40(77)24(5)57-41(78)25(7-6-16-56-51(54)55)59-43(80)29(11-15-39(75)76)62-46(83)31(18-23(3)4)64-45(82)27(8-12-35(52)70)60-44(81)28(10-14-38(73)74)61-42(79)26-9-13-37(72)58-26/h22-34,68-69H,6-21H2,1-5H3,(H2,52,70)(H2,53,71)(H,57,78)(H,58,72)(H,59,80)(H,60,81)(H,61,79)(H,62,83)(H,63,77)(H,64,82)(H,65,84)(H,66,85)(H,67,86)(H,73,74)(H,75,76)(H,87,88)(H4,54,55,56)/t24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1", "smiles": "CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O" }, { "compound_id": 2124340, "pref_name": "IODIPAMIDE SODIUM", "inchikey": "SIZXNBZGPPPFHM-UHFFFAOYSA-L", "inchi": "InChI=1S/C20H14I6N2O6.2Na/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34;;/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34);;/q;2*+1/p-2", "smiles": "O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)[O-])c1I)Nc1c(I)cc(I)c(C(=O)[O-])c1I.[Na+].[Na+]" }, { "compound_id": 2324058, "pref_name": "DEXAMETHASONE SODIUM PHOSPHATE", "inchikey": "MQRFYYBWKRACSJ-WKSAPEMMSA-M", "inchi": "InChI=1S/C22H30FO8P.Na/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);/q;+1/p-1/t12-,15+,16+,17+,19+,20+,21+,22+;/m1./s1", "smiles": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])O.[Na+]" }, { "compound_id": 2137802, "pref_name": "HYDROXYMEPROBAMATE", "inchikey": "YBVFLXCJNNIRES-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18N2O5/c1-9(3-2-4-12,5-15-7(10)13)6-16-8(11)14/h12H,2-6H2,1H3,(H2,10,13)(H2,11,14)", "smiles": "CC(CCCO)(COC(N)=O)COC(N)=O" }, { "compound_id": 2127157, "pref_name": "LEDIPASVIR", "inchikey": "VRTWBAAJJOHBQU-KMWAZVGDSA-N", "inchi": "InChI=1S/C49H54F2N8O6/c1-24(2)39(56-46(62)64-5)44(60)58-23-48(15-16-48)21-38(58)42-52-22-37(55-42)28-9-13-32-31-12-8-26(18-33(31)49(50,51)34(32)19-28)27-10-14-35-36(20-27)54-43(53-35)41-29-7-11-30(17-29)59(41)45(61)40(25(3)4)57-47(63)65-6/h8-10,12-14,18-20,22,24-25,29-30,38-41H,7,11,15-17,21,23H2,1-6H3,(H,52,55)(H,53,54)(H,56,62)(H,57,63)/t29-,30+,38-,39-,40-,41-/m0/s1", "smiles": "COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1nc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5[nH]c([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)ccc2-3)c[nH]1)C(C)C" }, { "compound_id": 2322127, "pref_name": "DEXISOMETHEPTENE", "inchikey": "XVQUOJBERHHONY-SECBINFHSA-N", "inchi": "InChI=1S/C9H19N/c1-8(2)6-5-7-9(3)10-4/h6,9-10H,5,7H2,1-4H3/t9-/m1/s1", "smiles": "CN[C@H](C)CCC=C(C)C" }, { "compound_id": 2321880, "pref_name": "HEXAFLUORENIUM", "inchikey": "HDZAQYPYABGTCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H42N2/c1-37(2,35-31-21-11-7-17-27(31)28-18-8-12-22-32(28)35)25-15-5-6-16-26-38(3,4)36-33-23-13-9-19-29(33)30-20-10-14-24-34(30)36/h7-14,17-24,35-36H,5-6,15-16,25-26H2,1-4H3/q+2", "smiles": "C[N+](C)(CCCCCC[N+](C)(C)C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21" }, { "compound_id": 2137670, "pref_name": "PYRILAMINE_M5", "inchikey": "FCFBHFOEKQWQBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21N3O/c1-18(2)11-12-19(16-5-3-4-10-17-16)13-14-6-8-15(20)9-7-14/h3-10,20H,11-13H2,1-2H3", "smiles": "CN(C)CCN(Cc1ccc(O)cc1)c1ccccn1" }, { "compound_id": 2123838, "pref_name": "EPINEPHRINE", "inchikey": "UCTWMZQNUQWSLP-VIFPVBQESA-N", "inchi": "InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1", "smiles": "CNC[C@H](O)c1ccc(O)c(O)c1" }, { "compound_id": 2127651, "pref_name": "OT-551", "inchikey": "ZWEXEKJLDHNLLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H23NO3/c1-12(2)7-10(8-13(3,4)14(12)16)17-11(15)9-5-6-9/h9-10,16H,5-8H2,1-4H3", "smiles": "CC1(C)CC(OC(=O)C2CC2)CC(C)(C)N1O" }, { "compound_id": 2137637, "pref_name": "GLUCURONIDE ESTER METABOLITE", "inchikey": "PBTXSZZKPHBHMA-LYFYOZKASA-N", "inchi": "InChI=1S/C22H22O9/c1-11(13-8-5-9-14(10-13)15(23)12-6-3-2-4-7-12)21(29)31-22-18(26)16(24)17(25)19(30-22)20(27)28/h2-11,16-19,22,24-26H,1H3,(H,27,28)/t11?,16-,17-,18+,19-,22-/m0/s1", "smiles": "CC(C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1cccc(C(=O)c2ccccc2)c1" }, { "compound_id": 2122912, "pref_name": "ALFUZOSIN HYDROCHLORIDE", "inchikey": "YTNKWDJILNVLGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27N5O4.ClH/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19;/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23);1H", "smiles": "COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC.Cl" }, { "compound_id": 2319080, "pref_name": "SIMETHICONE", "inchikey": "RCWJYRMHVVMYJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H28O2Si3/c1-9(2,3)13-11-15(7,8)12-14-10(4,5)6/h13-14H2,1-8H3", "smiles": "CC(C)(C)[SiH2]O[Si](C)(C)O[SiH2]C(C)(C)C" }, { "compound_id": 2127495, "pref_name": "NCX-4016", "inchikey": "IOJUJUOXKXMJNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13NO7/c1-11(18)23-15-8-3-2-7-14(15)16(19)24-13-6-4-5-12(9-13)10-22-17(20)21/h2-9H,10H2,1H3", "smiles": "CC(=O)Oc1ccccc1C(=O)Oc1cccc(CO[N+](=O)[O-])c1" }, { "compound_id": 2138016, "pref_name": "1-(HEXAHYDROAZEPIN-1-YL)-3-P-(HYDROXYMETHYLPHENYL)SULFONYLUREA", "inchikey": "QMQDCPLIWVLTAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21N3O4S/c18-11-12-5-7-13(8-6-12)22(20,21)16-14(19)15-17-9-3-1-2-4-10-17/h5-8,18H,1-4,9-11H2,(H2,15,16,19)", "smiles": "O=C(NN1CCCCCC1)NS(=O)(=O)c1ccc(CO)cc1" }, { "compound_id": 2128138, "pref_name": "SATAVAPTAN", "inchikey": "CDSBFDCCJJDFCV-CKZSCMLPSA-N", "inchi": "InChI=1S/C33H45N3O7S/c1-6-43-25-8-9-27-26(22-25)33(14-11-23(12-15-33)13-16-35-17-19-42-20-18-35)31(38)36(27)44(39,40)29-10-7-24(21-28(29)41-5)30(37)34-32(2,3)4/h7-10,21-23H,6,11-20H2,1-5H3,(H,34,37)/t23-,33+", "smiles": "CCOc1ccc2c(c1)[C@]1(CC[C@H](CCN3CCOCC3)CC1)C(=O)N2S(=O)(=O)c1ccc(C(=O)NC(C)(C)C)cc1OC" }, { "compound_id": 2125016, "pref_name": "POLYTHIAZIDE", "inchikey": "CYLWJCABXYDINA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13ClF3N3O4S3/c1-18-10(4-23-5-11(13,14)15)17-7-2-6(12)8(24(16,19)20)3-9(7)25(18,21)22/h2-3,10,17H,4-5H2,1H3,(H2,16,19,20)", "smiles": "CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O" }, { "compound_id": 2124694, "pref_name": "MODAFINIL", "inchikey": "YFGHCGITMMYXAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)", "smiles": "NC(=O)C[S+]([O-])C(c1ccccc1)c1ccccc1" }, { "compound_id": 2123223, "pref_name": "BRETYLIUM TOSYLATE", "inchikey": "KVWNWTZZBKCOPM-UHFFFAOYSA-M", "inchi": "InChI=1S/C11H17BrN.C7H8O3S/c1-4-13(2,3)9-10-7-5-6-8-11(10)12;1-6-2-4-7(5-3-6)11(8,9)10/h5-8H,4,9H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1", "smiles": "CC[N+](C)(C)Cc1ccccc1Br.Cc1ccc(S(=O)(=O)[O-])cc1" }, { "compound_id": 2323681, "pref_name": "COSYNTROPIN", "inchikey": "ZOEFCCMDUURGSE-SQKVDDBVSA-N", "inchi": "InChI=1S/C136H210N40O31S/c1-75(2)109(127(200)154-71-106(181)156-88(31-13-17-52-137)114(187)158-89(32-14-18-53-138)115(188)159-91(35-21-56-149-134(142)143)116(189)164-96(37-23-58-151-136(146)147)131(204)175-60-25-39-104(175)126(199)173-111(77(5)6)128(201)163-90(33-15-19-54-139)120(193)171-110(76(3)4)129(202)169-101(65-80-43-47-84(180)48-44-80)132(205)176-61-26-40-105(176)133(206)207)172-125(198)103-38-24-59-174(103)130(203)95(34-16-20-55-140)157-107(182)70-153-113(186)99(66-81-68-152-87-30-12-11-29-85(81)87)167-117(190)92(36-22-57-150-135(144)145)160-121(194)98(63-78-27-9-8-10-28-78)166-123(196)100(67-82-69-148-74-155-82)168-118(191)93(49-50-108(183)184)161-119(192)94(51-62-208-7)162-124(197)102(73-178)170-122(195)97(165-112(185)86(141)72-177)64-79-41-45-83(179)46-42-79/h8-12,27-30,41-48,68-69,74-77,86,88-105,109-111,152,177-180H,13-26,31-40,49-67,70-73,137-141H2,1-7H3,(H,148,155)(H,153,186)(H,154,200)(H,156,181)(H,157,182)(H,158,187)(H,159,188)(H,160,194)(H,161,192)(H,162,197)(H,163,201)(H,164,189)(H,165,185)(H,166,196)(H,167,190)(H,168,191)(H,169,202)(H,170,195)(H,171,193)(H,172,198)(H,173,199)(H,183,184)(H,206,207)(H4,142,143,149)(H4,144,145,150)(H4,146,147,151)/t86-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,109-,110-,111-/m0/s1", "smiles": "CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C)C(C)C)C(C)C" }, { "compound_id": 2124053, "pref_name": "FOSAMPRENAVIR CALCIUM", "inchikey": "PMDQGYMGQKTCSX-HQROKSDRSA-L", "inchi": "InChI=1S/C25H36N3O9PS.Ca/c1-18(2)15-28(39(33,34)22-10-8-20(26)9-11-22)16-24(37-38(30,31)32)23(14-19-6-4-3-5-7-19)27-25(29)36-21-12-13-35-17-21;/h3-11,18,21,23-24H,12-17,26H2,1-2H3,(H,27,29)(H2,30,31,32);/q;+2/p-2/t21-,23-,24+;/m0./s1", "smiles": "CC(C)CN(C[C@@H](OP(=O)([O-])[O-])[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1.[Ca+2]" }, { "compound_id": 2323757, "pref_name": "APX-3330", "inchikey": "AALSSIXXBDPENJ-FYWRMAATSA-N", "inchi": "InChI=1S/C21H30O6/c1-5-6-7-8-9-10-11-12-15(21(24)25)13-16-14(2)17(22)19(26-3)20(27-4)18(16)23/h13H,5-12H2,1-4H3,(H,24,25)/b15-13+", "smiles": "CCCCCCCCC/C(=C\\C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)O" }, { "compound_id": 2126883, "pref_name": "GRAZOPREVIR", "inchikey": "OBMNJSNZOWALQB-NCQNOWPTSA-N", "inchi": "InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1", "smiles": "C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1" }, { "compound_id": 2126436, "pref_name": "DESOGESTREL", "inchikey": "RPLCPCMSCLEKRS-BPIQYHPVSA-N", "inchi": "InChI=1S/C22H30O/c1-4-21-14-15(3)20-17-9-7-6-8-16(17)10-11-18(20)19(21)12-13-22(21,23)5-2/h2,8,17-20,23H,3-4,6-7,9-14H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3C(=C)C[C@@]21CC" }, { "compound_id": 2126992, "pref_name": "IMEXON", "inchikey": "BIXBBIPTYBJTRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5N3O/c5-3-2-1-7(2)4(8)6-3/h2H,1H2,(H2,5,6,8)", "smiles": "N=C1NC(=O)N2CC12" }, { "compound_id": 2124938, "pref_name": "PENTETATE ZINC TRISODIUM", "inchikey": "HVASDHJNLYRZEA-UHFFFAOYSA-I", "inchi": "InChI=1S/C14H23N3O10.3Na.Zn/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;;;;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);;;;/q;3*+1;+2/p-5", "smiles": "O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Zn+2]" }, { "compound_id": 2127819, "pref_name": "PHENOXYBENZAMINE", "inchikey": "QZVCTJOXCFMACW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3", "smiles": "CC(COc1ccccc1)N(CCCl)Cc1ccccc1" }, { "compound_id": 2127391, "pref_name": "MIZORIBINE", "inchikey": "HZQDCMWJEBCWBR-UUOKFMHZSA-N", "inchi": "InChI=1S/C9H13N3O6/c10-7(16)4-8(17)12(2-11-4)9-6(15)5(14)3(1-13)18-9/h2-3,5-6,9,13-15,17H,1H2,(H2,10,16)/t3-,5-,6-,9-/m1/s1", "smiles": "NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O" }, { "compound_id": 2321768, "pref_name": "2-HYDROXYOLEIC ACID", "inchikey": "JBSOOFITVPOOSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h9-10,17,19H,2-8,11-16H2,1H3,(H,20,21)", "smiles": "CCCCCCCCC=CCCCCCCC(O)C(=O)O" }, { "compound_id": 2125079, "pref_name": "PROPIOMAZINE HYDROCHLORIDE", "inchikey": "UGVNGSMLNPWNNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N2OS.ClH/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20;/h6-12,14H,5,13H2,1-4H3;1H", "smiles": "CCC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1S2.Cl" }, { "compound_id": 2125324, "pref_name": "SULFAMETHOXAZOLE", "inchikey": "JLKIGFTWXXRPMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)", "smiles": "Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1" }, { "compound_id": 2127962, "pref_name": "PYROXAMIDE", "inchikey": "PTJGLFIIZFVFJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19N3O3/c17-12(15-11-6-5-9-14-10-11)7-3-1-2-4-8-13(18)16-19/h5-6,9-10,19H,1-4,7-8H2,(H,15,17)(H,16,18)", "smiles": "O=C(CCCCCCC(=O)Nc1cccnc1)NO" }, { "compound_id": 2123486, "pref_name": "CLIDINIUM BROMIDE", "inchikey": "GKEGFOKQMZHVOW-UHFFFAOYSA-M", "inchi": "InChI=1S/C22H26NO3.BrH/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,17,20,25H,12-16H2,1H3;1H/q+1;/p-1", "smiles": "C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2.[Br-]" }, { "compound_id": 2122935, "pref_name": "ALPROSTADIL", "inchikey": "GMVPRGQOIOIIMI-DWKJAMRDSA-N", "inchi": "InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1", "smiles": "CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O" }, { "compound_id": 2138143, "pref_name": "DOXORUBICINOLONE", "inchikey": "CGVVIRBOJFDFBH-KDLKFWTHSA-N", "inchi": "InChI=1S/C21H20O9/c1-30-11-4-2-3-8-14(11)20(28)16-15(17(8)25)18(26)9-5-21(29,12(24)7-22)6-10(23)13(9)19(16)27/h2-4,10,12,22-24,26-27,29H,5-7H2,1H3/t10?,12?,21-/m0/s1", "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(O)CO)CC3O" }, { "compound_id": 2320962, "pref_name": "LEVOMETHADYL ACETATE", "inchikey": "XBMIVRRWGCYBTQ-AVRDEDQJSA-N", "inchi": "InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/t18-,22-/m0/s1", "smiles": "CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1" }, { "compound_id": 2132313, "pref_name": "VITAMIN E", "inchikey": "GVJHHUAWPYXKBD-IEOSBIPESA-N", "inchi": "InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1", "smiles": "Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2" }, { "compound_id": 2321087, "pref_name": "TMC-647055", "inchikey": "UOBYJVFBFSLCTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H38N4O6S/c1-34-13-15-42-16-14-35(2)43(39,40)33-31(37)22-9-11-27-28(19-22)36-20-24(32(34)38)17-23-18-25(41-3)10-12-26(23)30(36)29(27)21-7-5-4-6-8-21/h9-12,17-19,21H,4-8,13-16,20H2,1-3H3,(H,33,37)", "smiles": "COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C1=O" }, { "compound_id": 2319734, "pref_name": "NILOTINIB HYDROCHLORIDE MONOHYDRATE", "inchikey": "YCBPQSYLYYBPDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H22F3N7O.ClH.H2O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38;;/h3-16H,1-2H3,(H,35,39)(H,33,36,37);1H;1H2", "smiles": "Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.Cl.O" }, { "compound_id": 2127977, "pref_name": "QUININE", "inchikey": "LOUPRKONTZGTKE-WZBLMQSHSA-N", "inchi": "InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1", "smiles": "C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12" }, { "compound_id": 2127997, "pref_name": "RANIRESTAT", "inchikey": "QCVNMNYRNIMDKV-QGZVFWFLSA-N", "inchi": "InChI=1S/C17H11BrFN3O4/c18-10-4-3-9(11(19)6-10)8-21-14(24)12-2-1-5-22(12)17(16(21)26)7-13(23)20-15(17)25/h1-6H,7-8H2,(H,20,23,25)/t17-/m1/s1", "smiles": "O=C1C[C@@]2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1cccn12" }, { "compound_id": 2319589, "pref_name": "L-SULFORAPHANE", "inchikey": "SUVMJBTUFCVSAD-JTQLQIEISA-N", "inchi": "InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3/t10-/m0/s1", "smiles": "C[S@+]([O-])CCCCN=C=S" }, { "compound_id": 2132564, "pref_name": "AMPICILLIN", "inchikey": "AVKUERGKIZMTKX-NJBDSQKTSA-N", "inchi": "InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O" }, { "compound_id": 2124221, "pref_name": "HYDROMORPHONE HYDROCHLORIDE", "inchikey": "XHILEZUETWRSHC-NRGUFEMZSA-N", "inchi": "InChI=1S/C17H19NO3.ClH/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;/h2,4,10-11,16,19H,3,5-8H2,1H3;1H/t10-,11+,16-,17-;/m0./s1", "smiles": "CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5.Cl" }, { "compound_id": 2319824, "pref_name": "PYRITHIONE", "inchikey": "FGVVTMRZYROCTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,8H", "smiles": "[O-][n+]1ccccc1S" }, { "compound_id": 2126962, "pref_name": "ICATIBANT", "inchikey": "QURWXBZNHXJZBE-SKXRKSCCSA-N", "inchi": "InChI=1S/C59H89N19O13S/c60-37(14-5-19-67-57(61)62)48(82)72-38(15-6-20-68-58(63)64)52(86)75-22-8-18-43(75)54(88)77-30-35(80)26-44(77)50(84)70-28-47(81)71-40(27-36-13-9-23-92-36)49(83)74-41(31-79)53(87)76-29-34-12-2-1-10-32(34)24-46(76)55(89)78-42-17-4-3-11-33(42)25-45(78)51(85)73-39(56(90)91)16-7-21-69-59(65)66/h1-2,9-10,12-13,23,33,35,37-46,79-80H,3-8,11,14-22,24-31,60H2,(H,70,84)(H,71,81)(H,72,82)(H,73,85)(H,74,83)(H,90,91)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t33-,35+,37+,38-,39-,40-,41-,42-,43-,44-,45-,46+/m0/s1", "smiles": "N=C(N)NCCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](N)CCCNC(=N)N)C(=O)O" }, { "compound_id": 2126207, "pref_name": "CENTHAQUINE", "inchikey": "UJNWGFBJUHIJKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N3/c1-18-5-4-7-21(17-18)25-15-13-24(14-16-25)12-11-20-10-9-19-6-2-3-8-22(19)23-20/h2-10,17H,11-16H2,1H3", "smiles": "Cc1cccc(N2CCN(CCc3ccc4ccccc4n3)CC2)c1" }, { "compound_id": 2138042, "pref_name": "6-HYDROXYKETAMINE", "inchikey": "WAXHSFGMMWDOAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16ClNO2/c1-15-13(8-4-7-11(16)12(13)17)9-5-2-3-6-10(9)14/h2-3,5-6,11,15-16H,4,7-8H2,1H3", "smiles": "CNC1(c2ccccc2Cl)CCCC(O)C1=O" }, { "compound_id": 2324897, "pref_name": "TALETRECTINIB ADIPATE", "inchikey": "DORJQZDOULKINH-QNBGGDODSA-N", "inchi": "InChI=1S/C23H24FN5O.C6H10O4/c1-15(25)14-30-20-8-6-17(7-9-20)21-13-26-23-11-10-22(28-29(21)23)27-16(2)18-4-3-5-19(24)12-18;7-5(8)3-1-2-4-6(9)10/h3-13,15-16H,14,25H2,1-2H3,(H,27,28);1-4H2,(H,7,8)(H,9,10)/t15-,16-;/m1./s1", "smiles": "C[C@@H](N)COc1ccc(-c2cnc3ccc(N[C@H](C)c4cccc(F)c4)nn23)cc1.O=C(O)CCCCC(=O)O" }, { "compound_id": 2127968, "pref_name": "QUARFLOXIN", "inchikey": "WOQIDNWTQOYDLF-CGAIIQECSA-N", "inchi": "InChI=1S/C35H33FN6O3/c1-40-13-4-7-24(40)8-10-39-35(44)26-20-42-29-15-21-5-2-3-6-22(21)16-30(29)45-34-31(42)25(33(26)43)17-27(36)32(34)41-14-9-23(19-41)28-18-37-11-12-38-28/h2-3,5-6,11-12,15-18,20,23-24H,4,7-10,13-14,19H2,1H3,(H,39,44)/t23?,24-/m0/s1", "smiles": "CN1CCC[C@H]1CCNC(=O)c1cn2c3c(c(N4CCC(c5cnccn5)C4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2" }, { "compound_id": 2126712, "pref_name": "FIACITABINE", "inchikey": "GIMSJJHKKXRFGV-BYPJNBLXSA-N", "inchi": "InChI=1S/C9H11FIN3O4/c10-5-6(16)4(2-15)18-8(5)14-1-3(11)7(12)13-9(14)17/h1,4-6,8,15-16H,2H2,(H2,12,13,17)/t4-,5+,6-,8-/m1/s1", "smiles": "Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)cc1I" }, { "compound_id": 2124258, "pref_name": "IMIPRAMINE HYDROCHLORIDE", "inchikey": "XZZXIYZZBJDEEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N2.ClH/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21;/h3-6,8-11H,7,12-15H2,1-2H3;1H", "smiles": "CN(C)CCCN1c2ccccc2CCc2ccccc21.Cl" }, { "compound_id": 2126007, "pref_name": "BL-1021", "inchikey": "DEKZAWRGNGHZKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N2O.ClH/c1-25(23(26)13-6-16-24)17-7-12-22-20-10-4-2-8-18(20)14-15-19-9-3-5-11-21(19)22;/h2-5,8-12H,6-7,13-17,24H2,1H3;1H", "smiles": "CN(CCC=C1c2ccccc2CCc2ccccc21)C(=O)CCCN.Cl" }, { "compound_id": 2137707, "pref_name": "6-MERCAPTOPURINE", "inchikey": "GLVAUDGFNGKCSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)", "smiles": "Sc1ncnc2nc[nH]c12" }, { "compound_id": 2127020, "pref_name": "INECALCITOL", "inchikey": "HHGRMHMXKPQNGF-WNSNRMDMSA-N", "inchi": "InChI=1S/C26H40O3/c1-18(7-5-13-25(2,3)29)23-11-12-24-20(8-6-14-26(23,24)4)10-9-19-15-21(27)17-22(28)16-19/h9-10,18,21-24,27-29H,6-8,11-12,14-17H2,1-4H3/b20-10+/t18-,21-,22-,23-,24-,26-/m1/s1", "smiles": "C[C@H](CC#CC(C)(C)O)[C@H]1CC[C@@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C" }, { "compound_id": 2127606, "pref_name": "OLTIPRAZ", "inchikey": "CKNAQFVBEHDJQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2S3/c1-5-7(12-13-8(5)11)6-4-9-2-3-10-6/h2-4H,1H3", "smiles": "Cc1c(-c2cnccn2)ssc1=S" }, { "compound_id": 2126812, "pref_name": "GANAXOLONE", "inchikey": "PGTVWKLGGCQMBR-FLBATMFCSA-N", "inchi": "InChI=1S/C22H36O2/c1-14(23)17-7-8-18-16-6-5-15-13-20(2,24)11-12-21(15,3)19(16)9-10-22(17,18)4/h15-19,24H,5-13H2,1-4H3/t15-,16-,17+,18-,19-,20+,21-,22+/m0/s1", "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C" }, { "compound_id": 2124572, "pref_name": "MEFENAMIC ACID", "inchikey": "HYYBABOKPJLUIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)", "smiles": "Cc1cccc(Nc2ccccc2C(=O)O)c1C" }, { "compound_id": 2125724, "pref_name": "ALBUVIRTIDE", "inchikey": "DJIGFNCGXOAXOW-WTPNCWHFSA-N", "inchi": "InChI=1S/C204H306N54O72/c1-17-100(12)166(200(325)240-128(51-66-163(289)290)180(305)232-127(50-65-162(287)288)185(310)253-143(93-259)199(324)238-120(43-56-147(209)266)181(306)248-139(86-149(211)268)191(316)234-119(42-55-146(208)265)176(301)227-117(40-53-144(206)263)174(299)229-121(44-59-156(275)276)177(302)225-114(33-24-26-69-205)172(297)247-138(85-148(210)267)192(317)237-123(46-61-158(279)280)178(303)228-118(41-54-145(207)264)175(300)230-124(47-62-159(281)282)182(307)242-131(78-97(6)7)187(312)241-130(170(214)295)77-96(4)5)255-197(322)133(80-99(10)11)244-183(308)126(49-64-161(285)286)236-190(315)137(84-108-92-217-95-223-108)251-201(326)168(102(14)19-3)256-196(321)132(79-98(8)9)243-173(298)115(34-25-27-70-218-153(272)94-330-76-75-329-74-72-219-152(271)68-73-258-154(273)57-58-155(258)274)239-203(328)169(103(15)260)257-198(323)134(81-105-36-38-109(262)39-37-105)245-193(318)140(87-150(212)269)249-194(319)141(88-151(213)270)252-202(327)167(101(13)18-2)254-186(311)129(52-67-164(291)292)233-171(296)116(35-28-71-220-204(215)216)226-195(320)142(89-165(293)294)250-189(314)136(83-107-91-222-113-32-23-21-30-111(107)113)246-184(309)125(48-63-160(283)284)231-179(304)122(45-60-157(277)278)235-188(313)135(224-104(16)261)82-106-90-221-112-31-22-20-29-110(106)112/h20-23,29-32,36-39,57-58,90-92,95-103,114-143,166-169,221-222,259-260,262H,17-19,24-28,33-35,40-56,59-89,93-94,205H2,1-16H3,(H2,206,263)(H2,207,264)(H2,208,265)(H2,209,266)(H2,210,267)(H2,211,268)(H2,212,269)(H2,213,270)(H2,214,295)(H,217,223)(H,218,272)(H,219,271)(H,224,261)(H,225,302)(H,226,320)(H,227,301)(H,228,303)(H,229,299)(H,230,300)(H,231,304)(H,232,305)(H,233,296)(H,234,316)(H,235,313)(H,236,315)(H,237,317)(H,238,324)(H,239,328)(H,240,325)(H,241,312)(H,242,307)(H,243,298)(H,244,308)(H,245,318)(H,246,309)(H,247,297)(H,248,306)(H,249,319)(H,250,314)(H,251,326)(H,252,327)(H,253,310)(H,254,311)(H,255,322)(H,256,321)(H,257,323)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H,287,288)(H,289,290)(H,291,292)(H,293,294)(H4,215,216,220)/t100-,101-,102-,103+,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,166-,167-,168-,169-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O" }, { "compound_id": 2138266, "pref_name": "R-6-O-WARFARIN GLUCURONIDE", "inchikey": "WVBVHLXQTOAFHW-IWIDYSLJSA-N", "inchi": "InChI=1S/C25H24O11/c1-11(26)9-14(12-5-3-2-4-6-12)17-18(27)15-10-13(7-8-16(15)35-24(17)33)34-25-21(30)19(28)20(29)22(36-25)23(31)32/h2-8,10,14,19-22,25,27-30H,9H2,1H3,(H,31,32)/t14-,19+,20+,21-,22+,25?/m1/s1", "smiles": "CC(=O)C[C@H](c1ccccc1)c1c(O)c2cc(OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc2oc1=O" }, { "compound_id": 2123968, "pref_name": "FENOPROFEN CALCIUM", "inchikey": "LZPBLUATTGKZBH-UHFFFAOYSA-L", "inchi": "InChI=1S/2C15H14O3.Ca.2H2O/c2*1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13;;;/h2*2-11H,1H3,(H,16,17);;2*1H2/q;;+2;;/p-2", "smiles": "CC(C(=O)[O-])c1cccc(Oc2ccccc2)c1.CC(C(=O)[O-])c1cccc(Oc2ccccc2)c1.O.O.[Ca+2]" }, { "compound_id": 2127936, "pref_name": "PROTHIPENDYL", "inchikey": "JTTAUPUMOLRVRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N3S/c1-18(2)11-6-12-19-13-7-3-4-8-14(13)20-15-9-5-10-17-16(15)19/h3-5,7-10H,6,11-12H2,1-2H3", "smiles": "CN(C)CCCN1c2ccccc2Sc2cccnc21" }, { "compound_id": 2125038, "pref_name": "PRAMIPEXOLE DIHYDROCHLORIDE", "inchikey": "YLOYRMPMRZXEMW-FJXQXJEOSA-N", "inchi": "InChI=1S/C10H17N3S.ClH/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8;/h7,12H,2-6H2,1H3,(H2,11,13);1H/t7-;/m0./s1", "smiles": "CCCN[C@H]1CCc2nc(N)sc2C1.Cl" }, { "compound_id": 2127894, "pref_name": "PRAMIPEXOLE", "inchikey": "FASDKYOPVNHBLU-ZETCQYMHSA-N", "inchi": "InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m0/s1", "smiles": "CCCN[C@H]1CCc2nc(N)sc2C1" }, { "compound_id": 2324138, "pref_name": "CITARINOSTAT", "inchikey": "VLIUIBXPEDFJRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26ClN5O3/c25-20-12-7-8-13-21(20)30(19-10-4-3-5-11-19)24-27-16-18(17-28-24)23(32)26-15-9-2-1-6-14-22(31)29-33/h3-5,7-8,10-13,16-17,33H,1-2,6,9,14-15H2,(H,26,32)(H,29,31)", "smiles": "O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1)NO" }, { "compound_id": 2125441, "pref_name": "THEOPHYLLINE", "inchikey": "ZFXYFBGIUFBOJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)", "smiles": "Cn1c(=O)c2nc[nH]c2n(C)c1=O" }, { "compound_id": 2319795, "pref_name": "VIDOFLUDIMUS", "inchikey": "XPRDUGXOWVXZLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18FNO4/c1-26-14-5-2-4-12(10-14)13-8-9-18(17(21)11-13)22-19(23)15-6-3-7-16(15)20(24)25/h2,4-5,8-11H,3,6-7H2,1H3,(H,22,23)(H,24,25)", "smiles": "COc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1" }, { "compound_id": 2320128, "pref_name": "(+)-SECOISOLARICIRESINOL", "inchikey": "PUETUDUXMCLALY-HOTGVXAUSA-N", "inchi": "InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1", "smiles": "COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O" }, { "compound_id": 2320473, "pref_name": "CHF-6001", "inchikey": "VCFBPAOSTLMYIV-SANMLTNESA-N", "inchi": "InChI=1S/C30H30Cl2F2N2O8S/c1-45(39,40)35-24-8-6-20(11-27(24)41-15-17-2-3-17)29(37)43-26(12-21-22(31)13-36(38)14-23(21)32)19-7-9-25(44-30(33)34)28(10-19)42-16-18-4-5-18/h6-11,13-14,17-18,26,30,35H,2-5,12,15-16H2,1H3/t26-/m0/s1", "smiles": "CS(=O)(=O)Nc1ccc(C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1OCC1CC1" }, { "compound_id": 2324932, "pref_name": "DEUTARSERINE", "inchikey": "MTCFGRXMJLQNBG-LIIDHCAMSA-N", "inchi": "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1/i2D", "smiles": "[2H][C@@](N)(CO)C(=O)O" }, { "compound_id": 2137949, "pref_name": "4-UREIDOETODOLAC", "inchikey": "FOYLTCVVCSZQDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23N3O4/c1-3-10-6-5-7-11-14-12(20-17(19)24)9-25-18(4-2,8-13(22)23)16(14)21-15(10)11/h5-7,12,21H,3-4,8-9H2,1-2H3,(H,22,23)(H3,19,20,24)", "smiles": "CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3NC(N)=O" }, { "compound_id": 2131705, "pref_name": "D-MANNOSE", "inchikey": "WQZGKKKJIJFFOK-QTVWNMPRSA-N", "inchi": "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1", "smiles": "OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O" }, { "compound_id": 2318669, "pref_name": "DECOGLURANT", "inchikey": "DMJHZVARRXJSEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H11F6N5/c22-20(23,24)15-6-4-13(5-7-15)16-9-17(21(25,26)27)32-19(31-16)14(11-30-32)3-1-12-2-8-18(28)29-10-12/h2,4-11H,(H2,28,29)", "smiles": "Nc1ccc(C#Cc2cnn3c(C(F)(F)F)cc(-c4ccc(C(F)(F)F)cc4)nc23)cn1" }, { "compound_id": 2320731, "pref_name": "ASPACYTARABINE", "inchikey": "PVPJTBAEAQVTPN-HRAQMCAYSA-N", "inchi": "InChI=1S/C13H18N4O8/c14-5(12(22)23)3-8(19)15-7-1-2-17(13(24)16-7)11-10(21)9(20)6(4-18)25-11/h1-2,5-6,9-11,18,20-21H,3-4,14H2,(H,22,23)(H,15,16,19,24)/t5-,6+,9+,10-,11+/m0/s1", "smiles": "N[C@@H](CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1)C(=O)O" }, { "compound_id": 2124613, "pref_name": "METHACYCLINE HYDROCHLORIDE", "inchikey": "VZQARNDJLLWXGL-CCHMMTNSSA-N", "inchi": "InChI=1S/C22H22N2O8.ClH/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-6,10,14-15,17,25,27-29,32H,1H2,2-3H3,(H2,23,31);1H/t10-,14-,15+,17+,22+;/m1./s1", "smiles": "C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12.Cl" }, { "compound_id": 2319479, "pref_name": "EMEPRONIUM", "inchikey": "JEJBJBKVPOWOQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28N/c1-5-21(3,4)17(2)16-20(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20H,5,16H2,1-4H3/q+1", "smiles": "CC[N+](C)(C)C(C)CC(c1ccccc1)c1ccccc1" }, { "compound_id": 2324023, "pref_name": "ENOXOLONE", "inchikey": "MPDGHEJMBKOTSU-YKLVYJNSSA-N", "inchi": "InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1", "smiles": "CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C" }, { "compound_id": 2128075, "pref_name": "ROCILETINIB", "inchikey": "HUFOZJXAKZVRNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35)", "smiles": "C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1" }, { "compound_id": 2126332, "pref_name": "CP-461", "inchikey": "KGXPDNOBLLACKL-BWLGBDCWSA-N", "inchi": "InChI=1S/C25H21FN2O.ClH/c1-17-22(13-18-9-11-27-12-10-18)21-8-7-20(26)14-24(21)23(17)15-25(29)28-16-19-5-3-2-4-6-19;/h2-14H,15-16H2,1H3,(H,28,29);1H/b22-13-;", "smiles": "CC1=C(CC(=O)NCc2ccccc2)c2cc(F)ccc2/C1=C\\c1ccncc1.Cl" }, { "compound_id": 2126410, "pref_name": "DEFACTINIB", "inchikey": "FWLMVFUGMHIOAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30)", "smiles": "CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1" }, { "compound_id": 2124963, "pref_name": "PHENMETRAZINE HYDROCHLORIDE", "inchikey": "VJNXVAVKCZJOFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO.ClH/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10;/h2-6,9,11-12H,7-8H2,1H3;1H", "smiles": "CC1NCCOC1c1ccccc1.Cl" }, { "compound_id": 2123004, "pref_name": "AMOXAPINE", "inchikey": "QWGDMFLQWFTERH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2", "smiles": "Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2" }, { "compound_id": 2319810, "pref_name": "GW-406381", "inchikey": "NXMZBNYLCVTRGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N3O3S/c1-3-27-17-10-6-16(7-11-17)21-20(19-5-4-14-22-24(19)23-21)15-8-12-18(13-9-15)28(2,25)26/h4-14H,3H2,1-2H3", "smiles": "CCOc1ccc(-c2nn3ncccc3c2-c2ccc(S(C)(=O)=O)cc2)cc1" }, { "compound_id": 2324703, "pref_name": "PHI-101", "inchikey": "ULVAGWVTXBTFRN-AWEZNQCLSA-N", "inchi": "InChI=1S/C19H19FN4O2S/c20-13-4-1-3-12(9-13)6-7-15-10-16(24-19(21)26)17(27-15)18(25)23-14-5-2-8-22-11-14/h1,3-4,9-10,14,22H,2,5,8,11H2,(H,23,25)(H3,21,24,26)/t14-/m0/s1", "smiles": "NC(=O)Nc1cc(C#Cc2cccc(F)c2)sc1C(=O)N[C@H]1CCCNC1" }, { "compound_id": 2122829, "pref_name": "ABEMACICLIB", "inchikey": "UZWDCWONPYILKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34)", "smiles": "CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1" }, { "compound_id": 2322224, "pref_name": "BIFENDATE", "inchikey": "JMZOMFYRADAWOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18O10/c1-23-11-5-9(19(21)25-3)13(17-15(11)27-7-29-17)14-10(20(22)26-4)6-12(24-2)16-18(14)30-8-28-16/h5-6H,7-8H2,1-4H3", "smiles": "COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)OC)cc(OC)c3c1OCO3)OCO2" }, { "compound_id": 2125830, "pref_name": "ARBACLOFEN", "inchikey": "KPYSYYIEGFHWSV-QMMMGPOBSA-N", "inchi": "InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m0/s1", "smiles": "NC[C@H](CC(=O)O)c1ccc(Cl)cc1" }, { "compound_id": 2320517, "pref_name": "CARBENOXOLONE", "inchikey": "OBZHEBDUNPOCJG-WBXJDKIVSA-N", "inchi": "InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23-,24-,27+,30+,31-,32-,33+,34+/m0/s1", "smiles": "CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C" }, { "compound_id": 2319665, "pref_name": "DIHYDROSTREPTOMYCIN SULFATE", "inchikey": "CZWJCQXZZJHHRH-YCRXJPFRSA-N", "inchi": "InChI=1S/2C21H41N7O12.3H2O4S/c2*1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35;3*1-5(2,3)4/h2*5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28);3*(H2,1,2,3,4)/t2*5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+;;;/m00.../s1", "smiles": "CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](NC(=N)N)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O.CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](NC(=N)N)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O" }, { "compound_id": 2125077, "pref_name": "PROPARACAINE HYDROCHLORIDE", "inchikey": "BFUUJUGQJUTPAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26N2O3.ClH/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3;/h7-8,12H,4-6,9-11,17H2,1-3H3;1H", "smiles": "CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N.Cl" }, { "compound_id": 2319457, "pref_name": "TOLFENAMIC ACID", "inchikey": "YEZNLOUZAIOMLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,16H,1H3,(H,17,18)", "smiles": "Cc1c(Cl)cccc1Nc1ccccc1C(=O)O" }, { "compound_id": 2123262, "pref_name": "BUTENAFINE HYDROCHLORIDE", "inchikey": "LJBSAUIFGPSHCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27N.ClH/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20;/h5-15H,16-17H2,1-4H3;1H", "smiles": "CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12.Cl" }, { "compound_id": 2320727, "pref_name": "CERAMIDE", "inchikey": "CRJGESKKUOMBCT-VQTJNVASSA-N", "inchi": "InChI=1S/C20H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h19-20,22,24H,3-17H2,1-2H3,(H,21,23)/t19-,20+/m0/s1", "smiles": "CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(C)=O" }, { "compound_id": 2321737, "pref_name": "IOFLUPANE", "inchikey": "HXWLAJVUJSVENX-MYBQVCMBSA-N", "inchi": "InChI=1S/C18H23FINO2/c1-23-18(22)17-15(12-3-5-13(20)6-4-12)11-14-7-8-16(17)21(14)10-2-9-19/h3-6,14-17H,2,7-11H2,1H3/t14?,15-,16?,17+/m1/s1", "smiles": "COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(I)cc1)N2CCCF" }, { "compound_id": 2322112, "pref_name": "ABT-107", "inchikey": "LUKNJAQKVPBDSC-SFHVURJKSA-N", "inchi": "InChI=1S/C19H20N4O/c1-2-16-15(5-8-20-16)11-14(1)17-3-4-19(22-21-17)24-18-12-23-9-6-13(18)7-10-23/h1-5,8,11,13,18,20H,6-7,9-10,12H2/t18-/m0/s1", "smiles": "c1cc2cc(-c3ccc(O[C@H]4CN5CCC4CC5)nn3)ccc2[nH]1" }, { "compound_id": 2133472, "pref_name": "MK3207", "inchikey": "AZAANWYREOQRFB-SETSBSEESA-N", "inchi": "InChI=1S/C31H29F2N5O3/c32-21-10-19(11-22(33)13-21)25-16-35-31(7-1-2-8-31)29(41)38(25)17-26(39)36-23-6-5-18-14-30(15-20(18)12-23)24-4-3-9-34-27(24)37-28(30)40/h3-6,9-13,25,35H,1-2,7-8,14-17H2,(H,36,39)(H,34,37,40)/t25-,30+/m0/s1", "smiles": "O=C(CN1C(=O)C2(CCCC2)NC[C@H]1c1cc(F)cc(F)c1)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21" }, { "compound_id": 2128370, "pref_name": "TAS-117", "inchikey": "AIFGVDXMHWGOGJ-DIVCQZSQSA-N", "inchi": "InChI=1S/C26H24N4O2/c1-25(31)14-26(27,15-25)19-9-7-17(8-10-19)22-23(18-5-3-2-4-6-18)30-16-32-21-11-12-28-13-20(21)24(30)29-22/h2-13,31H,14-16,27H2,1H3/t25-,26-", "smiles": "C[C@]1(O)C[C@@](N)(c2ccc(-c3nc4n(c3-c3ccccc3)COc3ccncc3-4)cc2)C1" }, { "compound_id": 2128229, "pref_name": "SODIUM DICHLOROACETATE", "inchikey": "LUPNKHXLFSSUGS-UHFFFAOYSA-M", "inchi": "InChI=1S/C2H2Cl2O2.Na/c3-1(4)2(5)6;/h1H,(H,5,6);/q;+1/p-1", "smiles": "O=C([O-])C(Cl)Cl.[Na+]" }, { "compound_id": 2138070, "pref_name": "NORNICOTINE", "inchikey": "MYKUKUCHPMASKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2", "smiles": "c1cncc(C2CCCN2)c1" }, { "compound_id": 2127878, "pref_name": "POMAGLUMETAD METHIONIL", "inchikey": "HQMAHCKDJKNYEK-LBMFEJOUSA-N", "inchi": "InChI=1S/C12H18N2O7S2.H2O/c1-22-3-2-5(13)9(15)14-12(11(18)19)4-23(20,21)8-6(7(8)12)10(16)17;/h5-8H,2-4,13H2,1H3,(H,14,15)(H,16,17)(H,18,19);1H2/t5-,6+,7+,8-,12-;/m0./s1", "smiles": "CSCC[C@H](N)C(=O)N[C@@]1(C(=O)O)CS(=O)(=O)[C@H]2[C@H](C(=O)O)[C@H]21.O" }, { "compound_id": 2125416, "pref_name": "TENOFOVIR ALAFENAMIDE FUMARATE", "inchikey": "SVUJNSGGPUCLQZ-FQQAACOVSA-N", "inchi": "InChI=1S/2C21H29N6O5P.C4H4O4/c2*1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27;5-3(6)1-2-4(7)8/h2*5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24);1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*15-,16+,33+;/m11./s1", "smiles": "CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1.CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1.O=C(O)/C=C/C(=O)O" }, { "compound_id": 2319280, "pref_name": "AZATADINE", "inchikey": "SEBMTIQKRHYNIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19/h2-7,12H,8-11,13-14H2,1H3", "smiles": "CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1" }, { "compound_id": 2131457, "pref_name": "VINCRISTINE", "inchikey": "OGWKCGZFUXNPDA-XQKSVPLYSA-N", "inchi": "InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1", "smiles": "CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1" }, { "compound_id": 2125743, "pref_name": "ALMOREXANT", "inchikey": "DKMACHNQISHMDN-RPLLCQBOSA-N", "inchi": "InChI=1S/C29H31F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35)/t24-,27+/m0/s1", "smiles": "CNC(=O)[C@@H](c1ccccc1)N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc1ccc(C(F)(F)F)cc1" }, { "compound_id": 2123610, "pref_name": "DEFLAZACORT", "inchikey": "FBHSPRKOSMHSIF-GRMWVWQJSA-N", "inchi": "InChI=1S/C25H31NO6/c1-13-26-25(20(30)12-31-14(2)27)21(32-13)10-18-17-6-5-15-9-16(28)7-8-23(15,3)22(17)19(29)11-24(18,25)4/h7-9,17-19,21-22,29H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22+,23-,24-,25+/m0/s1", "smiles": "CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C" }, { "compound_id": 2320403, "pref_name": "MANIDIPINE 6300", "inchikey": "ANEBWFXPVPTEET-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H38N4O6/c1-24-30(34(40)44-3)32(28-15-10-16-29(23-28)39(42)43)31(25(2)36-24)35(41)45-22-21-37-17-19-38(20-18-37)33(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-16,23,32-33,36H,17-22H2,1-3H3", "smiles": "COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1" }, { "compound_id": 2126622, "pref_name": "EPROTIROME", "inchikey": "VPCSYAVXDAUHLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17Br2NO5/c1-9(2)12-7-11(3-4-15(12)22)26-18-13(19)5-10(6-14(18)20)21-16(23)8-17(24)25/h3-7,9,22H,8H2,1-2H3,(H,21,23)(H,24,25)", "smiles": "CC(C)c1cc(Oc2c(Br)cc(NC(=O)CC(=O)O)cc2Br)ccc1O" }, { "compound_id": 2321102, "pref_name": "ALMITRINE MESYLATE", "inchikey": "QLOOZWWKRKLKMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29F2N7.CH4O3S/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20;1-5(2,3)4/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33);1H3,(H,2,3,4)", "smiles": "C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1.CS(=O)(=O)O" }, { "compound_id": 2138079, "pref_name": "5 ALPHA-DIHYDRONORETHINDRONE", "inchikey": "OMGILQMNIZWNOK-XDQPPUBWSA-N", "inchi": "InChI=1S/C20H28O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,13,15-18,22H,4-12H2,2H3/t13-,15-,16+,17+,18-,19-,20-/m0/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C" }, { "compound_id": 2126038, "pref_name": "BMS-962212", "inchikey": "WYFCZWSWFGJODV-MIANJLSGSA-N", "inchi": "InChI=1S/C32H28ClFN8O5/c1-39-15-16-40(28(44)17-39)25-4-2-3-22-21(25)13-14-41(30(22)31(45)36-20-7-5-19(6-8-20)32(46)47)27(43)12-9-23-26(42-18-35-37-38-42)11-10-24(33)29(23)34/h2-12,18,30H,13-17H2,1H3,(H,36,45)(H,46,47)/b12-9+/t30-/m0/s1", "smiles": "CN1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)O)cc2)C(=O)C1" }, { "compound_id": 2321389, "pref_name": "CHLOROBUTANOL", "inchikey": "OSASVXMJTNOKOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7Cl3O/c1-3(2,8)4(5,6)7/h8H,1-2H3", "smiles": "CC(C)(O)C(Cl)(Cl)Cl" }, { "compound_id": 2124605, "pref_name": "METFORMIN HYDROCHLORIDE", "inchikey": "OETHQSJEHLVLGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11N5.ClH/c1-9(2)4(7)8-3(5)6;/h1-2H3,(H5,5,6,7,8);1H", "smiles": "CN(C)C(=N)N=C(N)N.Cl" }, { "compound_id": 2321525, "pref_name": "LUCANTHONE HYDROCHLORIDE", "inchikey": "LAOOXBLMIJHMFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N2OS.ClH/c1-4-22(5-2)13-12-21-16-11-10-14(3)20-18(16)19(23)15-8-6-7-9-17(15)24-20;/h6-11,21H,4-5,12-13H2,1-3H3;1H", "smiles": "CCN(CC)CCNc1ccc(C)c2sc3ccccc3c(=O)c12.Cl" }, { "compound_id": 2318801, "pref_name": "GSK-369796", "inchikey": "ZVMMVSSEAMUNGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22ClN3O/c1-20(2,3)23-12-13-4-6-15(11-19(13)25)24-17-8-9-22-18-10-14(21)5-7-16(17)18/h4-11,23,25H,12H2,1-3H3,(H,22,24)", "smiles": "CC(C)(C)NCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O" }, { "compound_id": 2123163, "pref_name": "BENZNIDAZOLE", "inchikey": "CULUWZNBISUWAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N4O3/c17-11(14-8-10-4-2-1-3-5-10)9-15-7-6-13-12(15)16(18)19/h1-7H,8-9H2,(H,14,17)", "smiles": "O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1" }, { "compound_id": 2322460, "pref_name": "AMONAFIDE", "inchikey": "UPALIKSFLSVKIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17N3O2/c1-18(2)6-7-19-15(20)12-5-3-4-10-8-11(17)9-13(14(10)12)16(19)21/h3-5,8-9H,6-7,17H2,1-2H3", "smiles": "CN(C)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O" }, { "compound_id": 2127573, "pref_name": "NSI-189", "inchikey": "DYTOQURYRYYNOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30N4O/c1-18(2)10-12-24-21-20(9-6-11-23-21)22(27)26-15-13-25(14-16-26)17-19-7-4-3-5-8-19/h3-9,11,18H,10,12-17H2,1-2H3,(H,23,24)", "smiles": "CC(C)CCNc1ncccc1C(=O)N1CCN(Cc2ccccc2)CC1" }, { "compound_id": 2126342, "pref_name": "CRENOLANIB", "inchikey": "DYNHJHQFHQTFTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29N5O2/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30/h2-8,13,17,19H,9-12,14-16,27H2,1H3", "smiles": "CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1" }, { "compound_id": 2127014, "pref_name": "INDIPLON", "inchikey": "CBIAWPMZSFFRGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N4O2S/c1-13(25)23(2)15-6-3-5-14(11-15)17-8-9-21-20-16(12-22-24(17)20)19(26)18-7-4-10-27-18/h3-12H,1-2H3", "smiles": "CC(=O)N(C)c1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1" }, { "compound_id": 2137786, "pref_name": "(2S,3S,4S,5R,6S)-6-((4-(2-(2-AMINOTHIAZOL-4-YL)ACETAMIDO)PHENETHYL)((R)-2-HYDROXY-2-PHENYLETHYL)CARBAMOYLOXY)-3,4,5-TRIHYDROXYTETRAHYDRO-2H-PYRAN-2-CARBOXYLIC ACID", "inchikey": "IJLOKJZIHTWZDZ-FBZAMZGSSA-N", "inchi": "InChI=1S/C28H32N4O10S/c29-27-31-18(14-43-27)12-20(34)30-17-8-6-15(7-9-17)10-11-32(13-19(33)16-4-2-1-3-5-16)28(40)42-26-23(37)21(35)22(36)24(41-26)25(38)39/h1-9,14,19,21-24,26,33,35-37H,10-13H2,(H2,29,31)(H,30,34)(H,38,39)/t19-,21-,22-,23+,24-,26-/m0/s1", "smiles": "Nc1nc(CC(=O)Nc2ccc(CCN(C[C@H](O)c3ccccc3)C(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)cs1" }, { "compound_id": 2128032, "pref_name": "RESIQUIMOD", "inchikey": "BXNMTOQRYBFHNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N4O2/c1-4-23-9-13-20-14-15(21(13)10-17(2,3)22)11-7-5-6-8-12(11)19-16(14)18/h5-8,22H,4,9-10H2,1-3H3,(H2,18,19)", "smiles": "CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O" }, { "compound_id": 2125788, "pref_name": "AMSACRINE", "inchikey": "XCPGHVQEEXUHNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23)", "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12" }, { "compound_id": 2323673, "pref_name": "VADIMEZAN", "inchikey": "XGOYIMQSIKSOBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19)", "smiles": "Cc1ccc2c(=O)c3cccc(CC(=O)O)c3oc2c1C" }, { "compound_id": 2127229, "pref_name": "LOBELINE", "inchikey": "MXYUKLILVYORSK-HBMCJLEFSA-N", "inchi": "InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1", "smiles": "CN1[C@H](C[C@H](O)c2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1" }, { "compound_id": 2125332, "pref_name": "SULFISOXAZOLE ACETYL", "inchikey": "JFNWFXVFBDDWCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N3O4S/c1-8-9(2)15-20-13(8)16(10(3)17)21(18,19)12-6-4-11(14)5-7-12/h4-7H,14H2,1-3H3", "smiles": "CC(=O)N(c1onc(C)c1C)S(=O)(=O)c1ccc(N)cc1" }, { "compound_id": 2123608, "pref_name": "DEFEROXAMINE MESYLATE", "inchikey": "IDDIJAWJANBQLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H48N6O8.CH4O3S/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26;1-5(2,3)4/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34);1H3,(H,2,3,4)", "smiles": "CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN.CS(=O)(=O)O" }, { "compound_id": 2138104, "pref_name": "1-(5-HYDROXYHEXYL))-3,7-DIMETHYLXANTHINE", "inchikey": "NSMXQKNUPPXBRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3", "smiles": "CC(O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O" }, { "compound_id": 2321060, "pref_name": "OZAGREL", "inchikey": "SHZKQBHERIJWAO-AATRIKPKSA-N", "inchi": "InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+", "smiles": "O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1" }, { "compound_id": 2321626, "pref_name": "ABTL-0812", "inchikey": "AFDSETGKYZMEEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h6-7,9-10,17,19H,2-5,8,11-16H2,1H3,(H,20,21)", "smiles": "CCCCCC=CCC=CCCCCCCC(O)C(=O)O" }, { "compound_id": 2124758, "pref_name": "NEPAFENAC", "inchikey": "QEFAQIPZVLVERP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N2O2/c16-13(18)9-11-7-4-8-12(14(11)17)15(19)10-5-2-1-3-6-10/h1-8H,9,17H2,(H2,16,18)", "smiles": "NC(=O)Cc1cccc(C(=O)c2ccccc2)c1N" }, { "compound_id": 2127941, "pref_name": "PRX-08066", "inchikey": "IENZFHBNCRQMNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17ClFN5S/c20-17-8-15-18(23-11-24-19(15)27-17)25-14-3-5-26(6-4-14)10-12-1-2-16(21)13(7-12)9-22/h1-2,7-8,11,14H,3-6,10H2,(H,23,24,25)", "smiles": "N#Cc1cc(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)ccc1F" }, { "compound_id": 2127076, "pref_name": "JI-101", "inchikey": "ZXBFYBLSJMEBEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20BrN5O2/c1-30-20-6-5-15(23)12-18(20)27-22(29)26-17-3-2-4-19-16(17)8-10-28(19)13-14-7-9-25-21(24)11-14/h2-12H,13H2,1H3,(H2,24,25)(H2,26,27,29)", "smiles": "COc1ccc(Br)cc1NC(=O)Nc1cccc2c1ccn2Cc1ccnc(N)c1" }, { "compound_id": 2128447, "pref_name": "THIAMINE", "inchikey": "JZRWCGZRTZMZEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1", "smiles": "Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1" }, { "compound_id": 2322262, "pref_name": "AGN-201904", "inchikey": "PPCGSVWOZKNPCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25N3O8S2/c1-15-12-26-21(16(2)24(15)35-4)14-37(31)25-27-20-11-18(34-3)7-10-22(20)28(25)38(32,33)19-8-5-17(6-9-19)36-13-23(29)30/h5-12H,13-14H2,1-4H3,(H,29,30)", "smiles": "COc1ccc2c(c1)nc([S+]([O-])Cc1ncc(C)c(OC)c1C)n2S(=O)(=O)c1ccc(OCC(=O)O)cc1" }, { "compound_id": 2124373, "pref_name": "ISOETHARINE MESYLATE", "inchikey": "SOYAGMVKMXZVNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21NO3.CH4O3S/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9;1-5(2,3)4/h5-8,10,13-17H,4H2,1-3H3;1H3,(H,2,3,4)", "smiles": "CCC(NC(C)C)C(O)c1ccc(O)c(O)c1.CS(=O)(=O)O" }, { "compound_id": 2319896, "pref_name": "DAPORINAD", "inchikey": "JBTVOWMPTOMYFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H24Cl2N4O/c1-34-17-33-16-26(34)29(32,20-7-9-22(30)10-8-20)21-12-19-5-3-11-35-27(36)15-24(25(14-21)28(19)35)18-4-2-6-23(31)13-18/h2,4,6-10,12-17H,3,5,11,32H2,1H3", "smiles": "Cn1cncc1C(N)(c1ccc(Cl)cc1)c1cc2c3c(c1)c(-c1cccc(Cl)c1)cc(=O)n3CCC2" }, { "compound_id": 2123020, "pref_name": "ANAGRELIDE HYDROCHLORIDE", "inchikey": "TVWRQCIPWUCNMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7Cl2N3O.ClH/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7;/h1-2H,3-4H2,(H,13,14,16);1H", "smiles": "Cl.O=C1CN2Cc3c(ccc(Cl)c3Cl)N=C2N1" }, { "compound_id": 2125861, "pref_name": "ATACIGUAT", "inchikey": "PQHLRGARXNPFCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19Cl2N3O6S3/c22-14-1-6-18(25-34(28,29)20-8-7-19(23)33-20)17(13-14)21(27)24-15-2-4-16(5-3-15)35(30,31)26-9-11-32-12-10-26/h1-8,13,25H,9-12H2,(H,24,27)", "smiles": "O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(Cl)s1" }, { "compound_id": 2322199, "pref_name": "SU-014813", "inchikey": "CTNPALGJUAXMMC-PMFHANACSA-N", "inchi": "InChI=1S/C23H27FN4O4/c1-13-20(10-18-17-9-15(24)3-4-19(17)27-22(18)30)26-14(2)21(13)23(31)25-11-16(29)12-28-5-7-32-8-6-28/h3-4,9-10,16,26,29H,5-8,11-12H2,1-2H3,(H,25,31)(H,27,30)/b18-10-/t16-/m0/s1", "smiles": "Cc1[nH]c(/C=C2\\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1" }, { "compound_id": 2324864, "pref_name": "ETAVOPIVAT", "inchikey": "KZFFYEPYCVDOGE-LJQANCHMSA-N", "inchi": "InChI=1S/C22H23N3O6S/c26-14-19(15-4-2-1-3-5-15)22(27)24-10-16-12-25(13-17(16)11-24)32(28,29)18-8-20-21(23-9-18)31-7-6-30-20/h1-5,8-9,19,26H,6-7,10-14H2/t19-/m1/s1", "smiles": "O=C([C@H](CO)c1ccccc1)N1CC2=C(C1)CN(S(=O)(=O)c1cnc3c(c1)OCCO3)C2" }, { "compound_id": 2323832, "pref_name": "REBOXETINE MESYLATE", "inchikey": "CGTZMJIMMUNLQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23NO3.CH4O3S/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18;1-5(2,3)4/h3-11,18-20H,2,12-14H2,1H3;1H3,(H,2,3,4)", "smiles": "CCOc1ccccc1OC(c1ccccc1)C1CNCCO1.CS(=O)(=O)O" }, { "compound_id": 2128367, "pref_name": "TAS-106", "inchikey": "JFIWEPHGRUDAJN-DYUFWOLASA-N", "inchi": "InChI=1S/C11H13N3O5/c1-2-11(18)6(5-15)19-9(8(11)16)14-4-3-7(12)13-10(14)17/h1,3-4,6,8-9,15-16,18H,5H2,(H2,12,13,17)/t6-,8+,9-,11-/m1/s1", "smiles": "C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O" }, { "compound_id": 2123584, "pref_name": "DANTROLENE SODIUM", "inchikey": "KSRLIXGNPXAZHD-HAZZGOGXSA-M", "inchi": "InChI=1S/C14H10N4O5.Na/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22;/h1-7H,8H2,(H,16,19,20);/q;+1/p-1/b15-7+;", "smiles": "O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)[N-]1.[Na+]" }, { "compound_id": 2320616, "pref_name": "AMISELIMOD", "inchikey": "JVCPIJKPAKAIIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H30F3NO3/c1-2-3-4-5-6-11-26-17-8-7-15(12-16(17)19(20,21)22)9-10-18(23,13-24)14-25/h7-8,12,24-25H,2-6,9-11,13-14,23H2,1H3", "smiles": "CCCCCCCOc1ccc(CCC(N)(CO)CO)cc1C(F)(F)F" }, { "compound_id": 2127452, "pref_name": "MURAGLITAZAR", "inchikey": "IRLWJILLXJGJTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H28N2O7/c1-20-26(30-28(37-20)22-6-4-3-5-7-22)16-17-36-24-10-8-21(9-11-24)18-31(19-27(32)33)29(34)38-25-14-12-23(35-2)13-15-25/h3-15H,16-19H2,1-2H3,(H,32,33)", "smiles": "COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1" }, { "compound_id": 2123451, "pref_name": "CHOLINE FENOFIBRATE", "inchikey": "JWAZHODZSADEHB-UHFFFAOYSA-M", "inchi": "InChI=1S/C17H15ClO4.C5H14NO/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11;1-6(2,3)4-5-7/h3-10H,1-2H3,(H,20,21);7H,4-5H2,1-3H3/q;+1/p-1", "smiles": "CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)[O-].C[N+](C)(C)CCO" }, { "compound_id": 2126082, "pref_name": "BROMOCRIPTINE", "inchikey": "OZVBMTJYIDMWIL-AYFBDAFISA-N", "inchi": "InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1", "smiles": "CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12" }, { "compound_id": 2124372, "pref_name": "ISOETHARINE HYDROCHLORIDE", "inchikey": "MUFDLGGSOCHQOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21NO3.ClH/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9;/h5-8,10,13-17H,4H2,1-3H3;1H", "smiles": "CCC(NC(C)C)C(O)c1ccc(O)c(O)c1.Cl" }, { "compound_id": 2137635, "pref_name": "GLUTATHIONE CONJUGATE METABOLITE", "inchikey": "HTIJTTYZWFCQEZ-UHFFFAOYSA-O", "inchi": "InChI=1S/C14H23N3O6S/c15-9(14(22)23)3-4-11(18)17-10(8-24-5-1-2-6-24)13(21)16-7-12(19)20/h9-10H,1-8,15H2,(H3-,16,17,18,19,20,21,22,23)/p+1", "smiles": "NC(CCC(=O)NC(C[S+]1CCCC1)C(=O)NCC(=O)O)C(=O)O" }, { "compound_id": 2321763, "pref_name": "EXAMETAZIME", "inchikey": "BPNZYADGDZPRTK-MAEUFBSDSA-N", "inchi": "InChI=1S/C13H28N4O2/c1-9(11(3)16-18)14-7-13(5,6)8-15-10(2)12(4)17-19/h9-10,14-15,18-19H,7-8H2,1-6H3/b16-11+,17-12+", "smiles": "C/C(=N\\O)C(C)NCC(C)(C)CNC(C)/C(C)=N/O" }, { "compound_id": 2127361, "pref_name": "MIFAMURTIDE", "inchikey": "SARBMGXGWXCXFW-GJHVZSAVSA-M", "inchi": "InChI=1S/C59H109N6O19P.Na.H2O/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-50(69)79-40-46(83-51(70)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)41-81-85(77,78)80-38-37-61-56(73)42(3)62-49(68)36-35-47(55(60)72)65-57(74)43(4)63-58(75)44(5)82-54-52(64-45(6)67)59(76)84-48(39-66)53(54)71;;/h42-44,46-48,52-54,59,66,71,76H,7-41H2,1-6H3,(H2,60,72)(H,61,73)(H,62,68)(H,63,75)(H,64,67)(H,65,74)(H,77,78);;1H2/q;+1;/p-1/t42-,43-,44+,46+,47+,48+,52+,53+,54+,59?;;/m0../s1", "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)[C@H](C)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C(N)=O)OC(=O)CCCCCCCCCCCCCCC.O.[Na+]" }, { "compound_id": 2127446, "pref_name": "MOXAVERINE", "inchikey": "MYCMTMIGRXJNSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21NO2/c1-4-16-11-15-12-19(22-2)20(23-3)13-17(15)18(21-16)10-14-8-6-5-7-9-14/h5-9,11-13H,4,10H2,1-3H3", "smiles": "CCc1cc2cc(OC)c(OC)cc2c(Cc2ccccc2)n1" }, { "compound_id": 2324323, "pref_name": "DAUNORUBICIN HYDROCHLORIDE", "inchikey": "GUGHGUXZJWAIAS-QQYBVWGSSA-N", "inchi": "InChI=1S/C27H29NO10.ClH/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33;/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3;1H/t10-,14-,16-,17-,22+,27-;/m0./s1", "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl" }, { "compound_id": 2319946, "pref_name": "MEFRUSIDE", "inchikey": "SMNOERSLNYGGOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19ClN2O5S2/c1-13(6-3-7-21-13)9-16(2)23(19,20)10-4-5-11(14)12(8-10)22(15,17)18/h4-5,8H,3,6-7,9H2,1-2H3,(H2,15,17,18)", "smiles": "CN(CC1(C)CCCO1)S(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1" }, { "compound_id": 2127959, "pref_name": "PYRIDOXINE", "inchikey": "LXNHXLLTXMVWPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3", "smiles": "Cc1ncc(CO)c(CO)c1O" }, { "compound_id": 2124375, "pref_name": "ISOFLUROPHATE", "inchikey": "MUCZHBLJLSDCSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3", "smiles": "CC(C)OP(=O)(F)OC(C)C" }, { "compound_id": 2324334, "pref_name": "BERBERINE CHLORIDE", "inchikey": "VKJGBAJNNALVAV-UHFFFAOYSA-M", "inchi": "InChI=1S/C20H18NO4.ClH/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2;/h3-4,7-10H,5-6,11H2,1-2H3;1H/q+1;/p-1", "smiles": "COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-]" }, { "compound_id": 2126390, "pref_name": "DANUSERTIB", "inchikey": "XKFTZKGMDDZMJI-HSZRJFAPSA-N", "inchi": "InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/t23-/m1/s1", "smiles": "CO[C@@H](C(=O)N1Cc2n[nH]c(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1" }, { "compound_id": 2124534, "pref_name": "LYPRESSIN", "inchikey": "BJFIDCADFRDPIO-DZCXQCEKSA-N", "inchi": "InChI=1S/C46H65N13O12S2/c47-17-5-4-9-29(40(65)52-22-38(51)63)54-45(70)35-10-6-18-59(35)46(71)34-24-73-72-23-28(48)39(64)55-31(20-26-11-13-27(60)14-12-26)43(68)56-32(19-25-7-2-1-3-8-25)42(67)53-30(15-16-36(49)61)41(66)57-33(21-37(50)62)44(69)58-34/h1-3,7-8,11-14,28-35,60H,4-6,9-10,15-24,47-48H2,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,65)(H,53,67)(H,54,70)(H,55,64)(H,56,68)(H,57,66)(H,58,69)/t28-,29-,30-,31-,32-,33-,34-,35-/m0/s1", "smiles": "NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O" }, { "compound_id": 2321976, "pref_name": "METHYSERGIDE", "inchikey": "KPJZHOPZRAFDTN-NQUBZZJWSA-N", "inchi": "InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15?,19-/m1/s1", "smiles": "CCC(CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1" }, { "compound_id": 2126389, "pref_name": "DANTROLENE", "inchikey": "OZOMQRBLCMDCEG-VIZOYTHASA-N", "inchi": "InChI=1S/C14H10N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,16,19,20)/b15-7+", "smiles": "O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1" }, { "compound_id": 2128065, "pref_name": "RISDIPLAM", "inchikey": "ASKZRYGFUPSJPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N7O/c1-14-9-18(26-29-11-15(2)24-21(14)29)17-10-20(30)28-12-16(3-4-19(28)25-17)27-8-7-23-22(13-27)5-6-22/h3-4,9-12,23H,5-8,13H2,1-2H3", "smiles": "Cc1cn2nc(-c3cc(=O)n4cc(N5CCNC6(CC6)C5)ccc4n3)cc(C)c2n1" }, { "compound_id": 2321484, "pref_name": "NITRIC ACID", "inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N", "inchi": "InChI=1S/HNO3/c2-1(3)4/h(H,2,3,4)", "smiles": "O=[N+]([O-])O" }, { "compound_id": 2124510, "pref_name": "LOPERAMIDE HYDROCHLORIDE", "inchikey": "PGYPOBZJRVSMDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H33ClN2O2.ClH/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23;/h3-16,34H,17-22H2,1-2H3;1H", "smiles": "CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1.Cl" }, { "compound_id": 2324022, "pref_name": "AZD-5099", "inchikey": "KGZHRAVDXGQUQM-WCQGTBRESA-N", "inchi": "InChI=1S/C21H27Cl2N5O6S/c1-9(8-33-3)24-19(30)16-17(20(31)32)35-21(27-16)28-6-5-11(12(7-28)34-4)26-18(29)15-14(23)13(22)10(2)25-15/h9,11-12,25H,5-8H2,1-4H3,(H,24,30)(H,26,29)(H,31,32)/t9-,11+,12-/m0/s1", "smiles": "COC[C@H](C)NC(=O)c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O" }, { "compound_id": 2127077, "pref_name": "JNJ-17166864", "inchikey": "BXCVNDLGUWFNBK-UHFFFAOYSA-O", "inchi": "InChI=1S/C21H24Cl2N2O2/c1-25(2,18-9-11-27-12-10-18)14-15-3-6-17(7-4-15)24-21(26)16-5-8-19(22)20(23)13-16/h3-8,13,18H,9-12,14H2,1-2H3/p+1", "smiles": "C[N+](C)(Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)C1CCOCC1" }, { "compound_id": 2126558, "pref_name": "ELETRIPTAN", "inchikey": "PWVXXGRKLHYWKM-LJQANCHMSA-N", "inchi": "InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/t19-/m1/s1", "smiles": "CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12" }, { "compound_id": 2127496, "pref_name": "NEBICAPONE", "inchikey": "MRFOLGFFTUGAEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11NO5/c16-12(6-9-4-2-1-3-5-9)10-7-11(15(19)20)14(18)13(17)8-10/h1-5,7-8,17-18H,6H2", "smiles": "O=C(Cc1ccccc1)c1cc(O)c(O)c([N+](=O)[O-])c1" }, { "compound_id": 2125148, "pref_name": "RIBAVIRIN", "inchikey": "IWUCXVSUMQZMFG-AFCXAGJDSA-N", "inchi": "InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1", "smiles": "NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1" }, { "compound_id": 2127902, "pref_name": "PREGNENOLONE", "inchikey": "ORNBQBCIOKFOEO-QGVNFLHTSA-N", "inchi": "InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1", "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C" }, { "compound_id": 2123539, "pref_name": "CRISABOROLE", "inchikey": "USZAGAREISWJDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10BNO3/c16-8-10-1-3-12(4-2-10)19-13-5-6-14-11(7-13)9-18-15(14)17/h1-7,17H,9H2", "smiles": "N#Cc1ccc(Oc2ccc3c(c2)COB3O)cc1" }, { "compound_id": 2124450, "pref_name": "LESINURAD", "inchikey": "FGQFOYHRJSUHMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14BrN3O2S/c18-16-19-20-17(24-9-15(22)23)21(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-8,10H,5-6,9H2,(H,22,23)", "smiles": "O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12" }, { "compound_id": 2323763, "pref_name": "PERETINOIN", "inchikey": "UUBHZHZSIKRVIV-KCXSXWJSSA-N", "inchi": "InChI=1S/C20H30O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h8-9,11,13-15H,6-7,10,12H2,1-5H3,(H,21,22)/b14-8+,17-11+,18-13+,19-15+", "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/C(C)=C/C(=O)O" }, { "compound_id": 2324114, "pref_name": "ABEDITEROL", "inchikey": "SFYAXIFVXBKRPK-QFIPXVFZSA-N", "inchi": "InChI=1S/C25H30F2N2O4/c26-25(27,18-8-4-3-5-9-18)17-33-15-7-2-1-6-14-28-16-22(31)19-10-12-21(30)24-20(19)11-13-23(32)29-24/h3-5,8-13,22,28,30-31H,1-2,6-7,14-17H2,(H,29,32)/t22-/m0/s1", "smiles": "O=c1ccc2c([C@@H](O)CNCCCCCCOCC(F)(F)c3ccccc3)ccc(O)c2[nH]1" }, { "compound_id": 2320187, "pref_name": "DIETHYLAMINE", "inchikey": "HPNMFZURTQLUMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3", "smiles": "CCNCC" }, { "compound_id": 2321927, "pref_name": "PICOSULFURIC ACID", "inchikey": "UJIDKYTZIQTXPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15NO8S2/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25/h1-12,18H,(H,20,21,22)(H,23,24,25)", "smiles": "O=S(=O)(O)Oc1ccc(C(c2ccc(OS(=O)(=O)O)cc2)c2ccccn2)cc1" }, { "compound_id": 2124054, "pref_name": "FOSAPREPITANT DIMEGLUMINE", "inchikey": "VRQHBYGYXDWZDL-OOZCZQCLSA-N", "inchi": "InChI=1S/C23H22F7N4O6P.2C7H17NO5/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38;2*1-8-2-4(10)6(12)7(13)5(11)3-9/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38);2*4-13H,2-3H2,1H3/t12-,19+,20-;2*4-,5+,6+,7+/m100/s1", "smiles": "CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.C[C@@H](O[C@H]1OCCN(Cc2nn(P(=O)(O)O)c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1" }, { "compound_id": 2137922, "pref_name": "5-(2-CHLOROBENZYL)-6,7-DIHYDROTHIENO[3,2-C]PYRIDIN-5-IUM", "inchikey": "RLTCLQFOWWSHJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8,10H,5,7,9H2/q+1", "smiles": "Clc1ccccc1C[N+]1=Cc2ccsc2CC1" }, { "compound_id": 2123319, "pref_name": "CAPSAICIN", "inchikey": "YKPUWZUDDOIDPM-SOFGYWHQSA-N", "inchi": "InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+", "smiles": "COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O" }, { "compound_id": 2322249, "pref_name": "NAZARTINIB", "inchikey": "IOMMMLWIABWRKL-WUTDNEBXSA-N", "inchi": "InChI=1S/C26H31ClN6O2/c1-18-16-19(12-13-28-18)25(35)30-26-29-22-10-6-9-21(27)24(22)33(26)20-8-4-5-15-32(17-20)23(34)11-7-14-31(2)3/h6-7,9-13,16,20H,4-5,8,14-15,17H2,1-3H3,(H,29,30,35)/b11-7+/t20-/m1/s1", "smiles": "Cc1cc(C(=O)Nc2nc3cccc(Cl)c3n2[C@@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)ccn1" }, { "compound_id": 2124235, "pref_name": "IBRUTINIB", "inchikey": "XYFPWWZEPKGCCK-GOSISDBHSA-N", "inchi": "InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1", "smiles": "C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1" }, { "compound_id": 2319323, "pref_name": "SQUALAMINE", "inchikey": "UIRKNQLZZXALBI-MSVGPLKSSA-N", "inchi": "InChI=1S/C34H65N3O5S/c1-23(2)31(42-43(39,40)41)12-9-24(3)27-10-11-28-32-29(14-16-34(27,28)5)33(4)15-13-26(21-25(33)22-30(32)38)37-20-8-19-36-18-7-6-17-35/h23-32,36-38H,6-22,35H2,1-5H3,(H,39,40,41)/t24-,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-/m1/s1", "smiles": "CC(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](NCCCNCCCCN)C[C@@H]1C[C@H]3O)OS(=O)(=O)O" }, { "compound_id": 2324276, "pref_name": "TELACEBEC", "inchikey": "OJICYBSWSZGRFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H28ClF3N4O2/c1-2-25-27(37-18-22(30)7-12-26(37)35-25)28(38)34-17-19-3-8-23(9-4-19)36-15-13-21(14-16-36)20-5-10-24(11-6-20)39-29(31,32)33/h3-12,18,21H,2,13-17H2,1H3,(H,34,38)", "smiles": "CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1" }, { "compound_id": 2319263, "pref_name": "THIETHYLPERAZINE", "inchikey": "XCTYLCDETUVOIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3", "smiles": "CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2" }, { "compound_id": 2323628, "pref_name": "ALBUTEROL SULFATE", "inchikey": "BNPSSFBOAGDEEL-UHFFFAOYSA-N", "inchi": "InChI=1S/2C13H21NO3.H2O4S/c2*1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15;1-5(2,3)4/h2*4-6,12,14-17H,7-8H2,1-3H3;(H2,1,2,3,4)", "smiles": "CC(C)(C)NCC(O)c1ccc(O)c(CO)c1.CC(C)(C)NCC(O)c1ccc(O)c(CO)c1.O=S(=O)(O)O" }, { "compound_id": 2127765, "pref_name": "PF-03654764", "inchikey": "DJRDLCHHQYHQQK-UKIBZPOASA-N", "inchi": "InChI=1S/C20H28F2N2O/c1-14(2)12-23-19(25)16-10-20(22,11-16)17-6-5-15(18(21)9-17)13-24-7-3-4-8-24/h5-6,9,14,16H,3-4,7-8,10-13H2,1-2H3,(H,23,25)/t16-,20-", "smiles": "CC(C)CNC(=O)[C@H]1C[C@@](F)(c2ccc(CN3CCCC3)c(F)c2)C1" }, { "compound_id": 2123380, "pref_name": "CEPHALEXIN HYDROCHLORIDE", "inchikey": "YHJDZIQOCSDIQU-OEDJVVDHSA-N", "inchi": "InChI=1S/C16H17N3O4S.ClH.H2O/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9;;/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23);1H;1H2/t10-,11-,15-;;/m1../s1", "smiles": "CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1.Cl.O" }, { "compound_id": 2318833, "pref_name": "BENZHYDROCODONE", "inchikey": "VPMRSLWWUXNYRY-NDOYXKHWSA-N", "inchi": "InChI=1S/C25H25NO4/c1-26-13-12-25-17-9-11-20(29-24(27)15-6-4-3-5-7-15)23(25)30-22-19(28-2)10-8-16(21(22)25)14-18(17)26/h3-8,10-11,17-18,23H,9,12-14H2,1-2H3/t17-,18-,23+,25+/m1/s1", "smiles": "COc1ccc2c3c1O[C@H]1C(OC(=O)c4ccccc4)=CC[C@@H]4[C@@H](C2)N(C)CC[C@@]341" }, { "compound_id": 2321103, "pref_name": "PIPERONYL BUTOXIDE", "inchikey": "FIPWRIJSWJWJAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3", "smiles": "CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2" }, { "compound_id": 2123363, "pref_name": "CEFPROZIL", "inchikey": "WDLWHQDACQUCJR-PBFPGSCMSA-N", "inchi": "InChI=1S/C18H19N3O5S/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26)/t12-,13-,17-/m1/s1", "smiles": "CC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1" }, { "compound_id": 2123334, "pref_name": "CARGLUMIC ACID", "inchikey": "LCQLHJZYVOQKHU-VKHMYHEASA-N", "inchi": "InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/t3-/m0/s1", "smiles": "NC(=O)N[C@@H](CCC(=O)O)C(=O)O" }, { "compound_id": 2319403, "pref_name": "GLPG-0187", "inchikey": "CXHCNOMGODVIKB-VWLOTQADSA-N", "inchi": "InChI=1S/C29H37N7O5S/c1-18-26(31-17-25(29(37)38)35-42(39,40)23-9-7-22(41-3)8-10-23)32-19(2)33-28(18)36-15-12-20(13-16-36)24-11-6-21-5-4-14-30-27(21)34-24/h6-11,20,25,35H,4-5,12-17H2,1-3H3,(H,30,34)(H,37,38)(H,31,32,33)/t25-/m0/s1", "smiles": "COc1ccc(S(=O)(=O)N[C@@H](CNc2nc(C)nc(N3CCC(c4ccc5c(n4)NCCC5)CC3)c2C)C(=O)O)cc1" }, { "compound_id": 2125242, "pref_name": "SINCALIDE", "inchikey": "IZTQOLKUZKXIRV-YRVFCXMDSA-N", "inchi": "InChI=1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1", "smiles": "CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O" }, { "compound_id": 2125179, "pref_name": "ROLAPITANT HYDROCHLORIDE", "inchikey": "GZQWMYVDLCUBQX-WVZIYJGPSA-N", "inchi": "InChI=1S/C25H26F6N2O2.ClH.H2O/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22;;/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34);1H;1H2/t16-,22-,23-;;/m1../s1", "smiles": "C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.O" }, { "compound_id": 2128592, "pref_name": "ULIPRISTAL", "inchikey": "HKDLNTKNLJPAIY-WKWWZUSTSA-N", "inchi": "InChI=1S/C28H35NO3/c1-17(30)28(32)14-13-25-23-11-7-19-15-21(31)10-12-22(19)26(23)24(16-27(25,28)2)18-5-8-20(9-6-18)29(3)4/h5-6,8-9,15,23-25,32H,7,10-14,16H2,1-4H3/t23-,24+,25-,27-,28-/m0/s1", "smiles": "CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C" }, { "compound_id": 2128662, "pref_name": "VIBEGRON", "inchikey": "DJXRIQMCROIRCZ-XOEOCAAJSA-N", "inchi": "InChI=1S/C26H28N4O3/c31-24-14-15-27-23-13-12-22(30(23)24)26(33)29-19-8-6-17(7-9-19)16-20-10-11-21(28-20)25(32)18-4-2-1-3-5-18/h1-9,14-15,20-22,25,28,32H,10-13,16H2,(H,29,33)/t20-,21+,22-,25+/m0/s1", "smiles": "O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)[C@@H]1CCc2nccc(=O)n21" }, { "compound_id": 2321000, "pref_name": "[18F]DPA-714", "inchikey": "FLZZFWBNYJNHMY-VNRZBHCFSA-N", "inchi": "InChI=1S/C22H27FN4O2/c1-5-26(6-2)20(28)14-19-21(17-7-9-18(10-8-17)29-12-11-23)25-27-16(4)13-15(3)24-22(19)27/h7-10,13H,5-6,11-12,14H2,1-4H3/i23-1", "smiles": "CCN(CC)C(=O)Cc1c(-c2ccc(OCC[18F])cc2)nn2c(C)cc(C)nc12" }, { "compound_id": 2124562, "pref_name": "MECAMYLAMINE HYDROCHLORIDE", "inchikey": "PKVZBNCYEICAQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H21N.ClH/c1-10(2)8-5-6-9(7-8)11(10,3)12-4;/h8-9,12H,5-7H2,1-4H3;1H", "smiles": "CNC1(C)C2CCC(C2)C1(C)C.Cl" }, { "compound_id": 2322315, "pref_name": "AZD7325", "inchikey": "KYDURMHFWXCKMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19FN4O2/c1-3-10-22-19(25)18-16(21)12-7-4-6-11(17(12)23-24-18)15-13(20)8-5-9-14(15)26-2/h4-9H,3,10H2,1-2H3,(H2,21,23)(H,22,25)", "smiles": "CCCNC(=O)c1nnc2c(-c3c(F)cccc3OC)cccc2c1N" }, { "compound_id": 2322049, "pref_name": "SIPONIMOD FUMARATE", "inchikey": "JNLIKIBISICTMS-PEJBKAKVSA-N", "inchi": "InChI=1S/2C29H35F3N2O3.C4H4O4/c2*1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32;5-3(6)1-2-4(7)8/h2*9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36);1-2H,(H,5,6)(H,7,8)/b2*33-19+;2-1+", "smiles": "CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1.CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1.O=C(O)/C=C/C(=O)O" }, { "compound_id": 2128234, "pref_name": "SODIUM IODIDE", "inchikey": "FVAUCKIRQBBSSJ-UHFFFAOYSA-M", "inchi": "InChI=1S/HI.Na/h1H;/q;+1/p-1", "smiles": "[I-].[Na+]" }, { "compound_id": 2138368, "pref_name": "R-95913", "inchikey": "MJAMUSZUMAHFLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18FNO2S/c19-14-4-2-1-3-13(14)17(18(22)11-5-6-11)20-8-7-15-12(10-20)9-16(21)23-15/h1-4,9,11,15,17H,5-8,10H2", "smiles": "O=C1C=C2CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S1" }, { "compound_id": 2130005, "pref_name": "GSK239512", "inchikey": "YFRBKEVUUCQYOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27N3O2/c27-23-5-2-12-26(23)20-7-9-22(24-16-20)28-21-8-6-17-10-13-25(19-3-1-4-19)14-11-18(17)15-21/h6-9,15-16,19H,1-5,10-14H2", "smiles": "O=C1CCCN1c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1" }, { "compound_id": 2128547, "pref_name": "TRILACICLIB", "inchikey": "PDGKHKMBHVFCMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30N8O/c1-30-9-11-31(12-10-30)18-5-6-20(25-15-18)28-23-26-14-17-13-19-22(33)27-16-24(7-3-2-4-8-24)32(19)21(17)29-23/h5-6,13-15H,2-4,7-12,16H2,1H3,(H,27,33)(H,25,26,28,29)", "smiles": "CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1" }, { "compound_id": 2127468, "pref_name": "NAFAMOSTAT", "inchikey": "MQQNFDZXWVTQEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17N5O2/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h1-10H,(H3,20,21)(H4,22,23,24)", "smiles": "N=C(N)Nc1ccc(C(=O)Oc2ccc3cc(C(=N)N)ccc3c2)cc1" }, { "compound_id": 2319466, "pref_name": "ASLAN-003", "inchikey": "OMPATGZMNFWVOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14F2N2O3/c1-26-13-5-2-4-11(8-13)12-9-15(20)17(16(21)10-12)23-18-14(19(24)25)6-3-7-22-18/h2-10H,1H3,(H,22,23)(H,24,25)", "smiles": "COc1cccc(-c2cc(F)c(Nc3ncccc3C(=O)O)c(F)c2)c1" }, { "compound_id": 2125149, "pref_name": "RIBOCICLIB SUCCINATE", "inchikey": "NHANOMFABJQAAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H30N8O.C4H6O4/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30;5-3(6)1-2-4(7)8/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28);1-2H2,(H,5,6)(H,7,8)", "smiles": "CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1.O=C(O)CCC(=O)O" }, { "compound_id": 2321145, "pref_name": "PYRIDOXAL", "inchikey": "RADKZDMFGJYCBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3", "smiles": "Cc1ncc(CO)c(C=O)c1O" }, { "compound_id": 2127688, "pref_name": "PANTHENOL", "inchikey": "SNPLKNRPJHDVJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)", "smiles": "CC(C)(CO)C(O)C(=O)NCCCO" }, { "compound_id": 2124997, "pref_name": "PITAVASTATIN CALCIUM", "inchikey": "RHGYHLPFVJEAOC-FFNUKLMVSA-L", "inchi": "InChI=1S/2C25H24FNO4.Ca/c2*26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31;/h2*1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31);/q;;+2/p-2/b2*12-11+;/t2*18-,19-;/m11./s1", "smiles": "O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.[Ca+2]" }, { "compound_id": 2127696, "pref_name": "PARITAPREVIR", "inchikey": "UAUIUKWPKRJZJV-QPLHLKROSA-N", "inchi": "InChI=1S/C40H43N7O7S/c1-24-21-42-33(22-41-24)35(48)43-32-16-6-4-2-3-5-11-25-20-40(25,39(51)46-55(52,53)27-17-18-27)45-36(49)34-19-26(23-47(34)38(32)50)54-37-30-14-8-7-12-28(30)29-13-9-10-15-31(29)44-37/h5,7-15,21-22,25-27,32,34H,2-4,6,16-20,23H2,1H3,(H,43,48)(H,45,49)(H,46,51)/b11-5-/t25-,26-,32+,34+,40-/m1/s1", "smiles": "Cc1cnc(C(=O)N[C@H]2CCCCC/C=C\\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1" }, { "compound_id": 2137900, "pref_name": "39-O-DESMETHYL SIROLIMUS", "inchikey": "RGRYVHKBWYXMGM-ZJTPLFFUSA-N", "inchi": "InChI=1S/C50H77NO13/c1-29-15-11-10-12-16-30(2)42(61-8)27-37-20-18-35(7)50(60,64-37)47(57)48(58)51-22-14-13-17-38(51)49(59)63-43(32(4)25-36-19-21-39(52)41(54)26-36)28-40(53)31(3)24-34(6)45(56)46(62-9)44(55)33(5)23-29/h10-12,15-16,24,29,31-33,35-39,41-43,45-46,52,54,56,60H,13-14,17-23,25-28H2,1-9H3/b12-10+,15-11+,30-16+,34-24+/t29-,31-,32-,33-,35-,36+,37+,38+,39-,41-,42+,43+,45-,46+,50-/m1/s1", "smiles": "CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](O)C2)CC(=O)[C@H](C)/C=C(\\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C" }, { "compound_id": 2125454, "pref_name": "THIOTHIXENE HYDROCHLORIDE", "inchikey": "MEUAAEMCZUPORO-LRSHZYOCSA-N", "inchi": "InChI=1S/C23H29N3O2S2.2ClH.2H2O/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26;;;;/h4-5,7-11,17H,6,12-16H2,1-3H3;2*1H;2*1H2/b19-8-;;;;", "smiles": "CN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1.Cl.Cl.O.O" }, { "compound_id": 2126483, "pref_name": "DIOSMIN", "inchikey": "GZSOSUNBTXMUFQ-YFAPSIMESA-N", "inchi": "InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1", "smiles": "COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O" }, { "compound_id": 2322370, "pref_name": "MARALIXIBAT CHLORIDE", "inchikey": "POMVPJBWDDJCMP-RUKDTIIFSA-M", "inchi": "InChI=1S/C40H56N3O4S.ClH/c1-5-7-19-40(20-8-6-2)30-48(45,46)37-18-15-34(41(3)4)27-36(37)38(39(40)44)33-13-16-35(17-14-33)47-29-32-11-9-31(10-12-32)28-43-24-21-42(22-25-43)23-26-43;/h9-18,27,38-39,44H,5-8,19-26,28-30H2,1-4H3;1H/q+1;/p-1/t38-,39-;/m1./s1", "smiles": "CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)cc2)[C@H]1O.[Cl-]" }, { "compound_id": 2125999, "pref_name": "BISANTRENE", "inchikey": "NJSMWLQOCQIOPE-JEGUCOMDSA-N", "inchi": "InChI=1S/C22H22N8/c1-2-6-16-15(5-1)19(13-27-29-21-23-9-10-24-21)17-7-3-4-8-18(17)20(16)14-28-30-22-25-11-12-26-22/h1-8,13-14H,9-12H2,(H2,23,24,29)(H2,25,26,30)/b27-13-,28-14-", "smiles": "C(=N\\NC1=NCCN1)\\c1c2ccccc2c(/C=N\\NC2=NCCN2)c2ccccc12" }, { "compound_id": 2318949, "pref_name": "BENETHAMINE PENICILLIN", "inchikey": "JAQPGQYDZJZOIN-LQDWTQKMSA-N", "inchi": "InChI=1S/C16H18N2O4S.C15H17N/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,16H,11-13H2/t11-,12+,14-;/m1./s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.c1ccc(CCNCc2ccccc2)cc1" }, { "compound_id": 2319388, "pref_name": "ALCURONIUM", "inchikey": "MUQUYTSLDVKIOF-CHJKCJHBSA-N", "inchi": "InChI=1S/C44H50N4O2/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2/q+2/b29-13-,30-14-,33-25-,34-26-/t31-,32-,39-,40-,41-,42-,43+,44+,47-,48-/m0/s1", "smiles": "C=CC[N@@+]12CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(CC=C)C/C7=C/CO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)/C(=C\\CO)C2)[C@H]54)[C@@H]69" }, { "compound_id": 2125014, "pref_name": "POLYMYXIN B SULFATE", "inchikey": "SBKRTALNRRAOJP-BWSIXKJUSA-N", "inchi": "InChI=1S/C56H98N16O13.C55H96N16O13.H2O4S/c1-7-32(4)13-11-12-16-44(75)63-36(17-23-57)51(80)72-46(34(6)74)56(85)68-39(20-26-60)48(77)67-41-22-28-62-55(84)45(33(5)73)71-52(81)40(21-27-61)65-47(76)37(18-24-58)66-53(82)42(29-31(2)3)69-54(83)43(30-35-14-9-8-10-15-35)70-49(78)38(19-25-59)64-50(41)79;1-30(2)12-10-11-15-43(74)62-35(16-22-56)50(79)71-45(33(6)73)55(84)67-38(19-25-59)47(76)66-40-21-27-61-54(83)44(32(5)72)70-51(80)39(20-26-60)64-46(75)36(17-23-57)65-52(81)41(28-31(3)4)68-53(82)42(29-34-13-8-7-9-14-34)69-48(77)37(18-24-58)63-49(40)78;1-5(2,3)4/h8-10,14-15,31-34,36-43,45-46,73-74H,7,11-13,16-30,57-61H2,1-6H3,(H,62,84)(H,63,75)(H,64,79)(H,65,76)(H,66,82)(H,67,77)(H,68,85)(H,69,83)(H,70,78)(H,71,81)(H,72,80);7-9,13-14,30-33,35-42,44-45,72-73H,10-12,15-29,56-60H2,1-6H3,(H,61,83)(H,62,74)(H,63,78)(H,64,75)(H,65,81)(H,66,76)(H,67,84)(H,68,82)(H,69,77)(H,70,80)(H,71,79);(H2,1,2,3,4)/t32-,33+,34+,36-,37-,38+,39-,40-,41-,42-,43+,45-,46-;32-,33-,35+,36+,37-,38+,39+,40+,41+,42-,44+,45+;/m01./s1", "smiles": "CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCN)NC1=O)[C@@H](C)O.CC[C@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCN)NC1=O)[C@@H](C)O.O=S(=O)(O)O" }, { "compound_id": 2138014, "pref_name": "P-TOLUENE SULFONAMIDE", "inchikey": "LMYRWZFENFIFIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)", "smiles": "Cc1ccc(S(N)(=O)=O)cc1" }, { "compound_id": 2318963, "pref_name": "TEDISAMIL", "inchikey": "CTIRHWCPXYGDGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H32N2/c1-2-8-19(7-1)17-11-20(9-15-3-4-15)12-18(19)14-21(13-17)10-16-5-6-16/h15-18H,1-14H2", "smiles": "C1CCC2(C1)C1CN(CC3CC3)CC2CN(CC2CC2)C1" }, { "compound_id": 2324866, "pref_name": "IM-156", "inchikey": "AGFDCTOLSXWRDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16F3N5O.C2H4O2/c14-13(15,16)22-10-5-3-9(4-6-10)19-11(17)20-12(18)21-7-1-2-8-21;1-2(3)4/h3-6H,1-2,7-8H2,(H4,17,18,19,20);1H3,(H,3,4)", "smiles": "CC(=O)O.N=C(NC(=N)N1CCCC1)Nc1ccc(OC(F)(F)F)cc1" }, { "compound_id": 2128663, "pref_name": "VICRIVIROC", "inchikey": "CNPVJJQCETWNEU-CYFREDJKSA-N", "inchi": "InChI=1S/C28H38F3N5O2/c1-19-16-35(14-15-36(19)24(17-38-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-34(13-11-27)26(37)25-20(2)32-18-33-21(25)3/h6-9,18-19,24H,10-17H2,1-5H3/t19-,24-/m0/s1", "smiles": "COC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C" }, { "compound_id": 2321084, "pref_name": "THEOBROMINE", "inchikey": "YAPQBXQYLJRXSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)", "smiles": "Cn1cnc2c1c(=O)[nH]c(=O)n2C" }, { "compound_id": 2125675, "pref_name": "ACADESINE", "inchikey": "RTRQQBHATOEIAF-UUOKFMHZSA-N", "inchi": "InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1", "smiles": "NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N" }, { "compound_id": 2324438, "pref_name": "PAROXETINE HYDROCHLORIDE HEMIHYDRATE", "inchikey": "QRQSGFFISBKLMZ-YHOFXEKLSA-N", "inchi": "InChI=1S/C19H20FNO3.ClH.H2O/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18;;/h1-6,9,14,17,21H,7-8,10-12H2;1H;1H2/t14-,17-;;/m0../s1", "smiles": "Cl.Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1.O" }, { "compound_id": 2322398, "pref_name": "CYTOSINE", "inchikey": "OPTASPLRGRRNAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)", "smiles": "Nc1cc[nH]c(=O)n1" }, { "compound_id": 2123953, "pref_name": "EXENATIDE", "inchikey": "HTQBXNHDCUEHJF-XWLPCZSASA-N", "inchi": "InChI=1S/C184H282N50O60S/c1-16-94(10)147(178(289)213-114(52-58-144(257)258)163(274)218-121(73-101-77-195-105-39-24-23-38-103(101)105)168(279)215-116(68-90(2)3)165(276)205-107(41-26-28-61-186)158(269)219-122(75-134(189)243)154(265)198-79-135(244)196-83-139(248)231-63-30-43-129(231)175(286)225-127(87-238)174(285)223-125(85-236)155(266)200-80-136(245)202-96(12)181(292)233-65-32-45-131(233)183(294)234-66-33-46-132(234)182(293)232-64-31-44-130(232)176(287)222-124(84-235)150(190)261)229-170(281)119(71-99-34-19-17-20-35-99)217-166(277)117(69-91(4)5)214-159(270)108(42-29-62-194-184(191)192)212-177(288)146(93(8)9)228-151(262)95(11)203-156(267)111(49-55-141(251)252)208-161(272)112(50-56-142(253)254)209-162(273)113(51-57-143(255)256)210-164(275)115(59-67-295-15)211-160(271)110(47-53-133(188)242)207-157(268)106(40-25-27-60-185)206-172(283)126(86-237)224-167(278)118(70-92(6)7)216-169(280)123(76-145(259)260)220-173(284)128(88-239)226-180(291)149(98(14)241)230-171(282)120(72-100-36-21-18-22-37-100)221-179(290)148(97(13)240)227-138(247)82-199-153(264)109(48-54-140(249)250)204-137(246)81-197-152(263)104(187)74-102-78-193-89-201-102/h17-24,34-39,77-78,89-98,104,106-132,146-149,195,235-241H,16,25-33,40-76,79-88,185-187H2,1-15H3,(H2,188,242)(H2,189,243)(H2,190,261)(H,193,201)(H,196,244)(H,197,263)(H,198,265)(H,199,264)(H,200,266)(H,202,245)(H,203,267)(H,204,246)(H,205,276)(H,206,283)(H,207,268)(H,208,272)(H,209,273)(H,210,275)(H,211,271)(H,212,288)(H,213,289)(H,214,270)(H,215,279)(H,216,280)(H,217,277)(H,218,274)(H,219,269)(H,220,284)(H,221,290)(H,222,287)(H,223,285)(H,224,278)(H,225,286)(H,226,291)(H,227,247)(H,228,262)(H,229,281)(H,230,282)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H4,191,192,194)/t94-,95-,96-,97+,98+,104-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,146-,147-,148-,149-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O" }, { "compound_id": 2320942, "pref_name": "CXD-101", "inchikey": "JHDZMASHNBKTPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29N5O/c1-17-21(15-28(2)27-17)16-29-13-11-19(12-14-29)18-7-9-20(10-8-18)24(30)26-23-6-4-3-5-22(23)25/h3-10,15,19H,11-14,16,25H2,1-2H3,(H,26,30)", "smiles": "Cc1nn(C)cc1CN1CCC(c2ccc(C(=O)Nc3ccccc3N)cc2)CC1" }, { "compound_id": 2127514, "pref_name": "NEOSAXITOXIN", "inchikey": "PPEKGEBBBBNZKS-HGRQIUPRSA-N", "inchi": "InChI=1S/C10H17N7O5/c11-6-14-5-4(3-22-8(13)18)17(21)7(12)16-2-1-9(19,20)10(5,16)15-6/h4-5,12,19-21H,1-3H2,(H2,13,18)(H3,11,14,15)/t4-,5-,10-/m0/s1", "smiles": "N=C1N(O)[C@@H](COC(N)=O)[C@@H]2N=C(N)N[C@]23N1CCC3(O)O" }, { "compound_id": 2138305, "pref_name": "(S)-7-HYDROXYWARFARIN", "inchikey": "SKFYEJMLNMTTJA-HNNXBMFYSA-N", "inchi": "InChI=1S/C19H16O5/c1-11(20)9-15(12-5-3-2-4-6-12)17-18(22)14-8-7-13(21)10-16(14)24-19(17)23/h2-8,10,15,21-22H,9H2,1H3/t15-/m0/s1", "smiles": "CC(=O)C[C@@H](c1ccccc1)c1c(O)c2ccc(O)cc2oc1=O" }, { "compound_id": 2127767, "pref_name": "PF-03758309", "inchikey": "AYCPARAPKDAOEN-LJQANCHMSA-N", "inchi": "InChI=1S/C25H30N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31)/t19-/m1/s1", "smiles": "Cc1nc(Nc2[nH]nc3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1" }, { "compound_id": 2137901, "pref_name": "2,4-DIEN(E) VALPROIC ACID", "inchikey": "UUILWXIBBZVJDU-FNORWQNLSA-N", "inchi": "InChI=1S/C8H12O2/c1-3-5-7(6-4-2)8(9)10/h3,5H,1,4,6H2,2H3,(H,9,10)/b7-5+", "smiles": "C=C/C=C(\\CCC)C(=O)O" }, { "compound_id": 2127276, "pref_name": "MAGNESIUM CHLORIDE", "inchikey": "TWRXJAOTZQYOKJ-UHFFFAOYSA-L", "inchi": "InChI=1S/2ClH.Mg/h2*1H;/q;;+2/p-2", "smiles": "[Cl-].[Cl-].[Mg+2]" }, { "compound_id": 2128806, "pref_name": "TENOFOVIR ALAFENAMIDE", "inchikey": "LDEKQSIMHVQZJK-CAQYMETFSA-N", "inchi": "InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24)/t15-,16+,33+/m1/s1", "smiles": "CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1" }, { "compound_id": 2125131, "pref_name": "RASAGILINE MESYLATE", "inchikey": "JDBJJCWRXSVHOQ-UTONKHPSSA-N", "inchi": "InChI=1S/C12H13N.CH4O3S/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12;1-5(2,3)4/h1,3-6,12-13H,7-9H2;1H3,(H,2,3,4)/t12-;/m1./s1", "smiles": "C#CCN[C@@H]1CCc2ccccc21.CS(=O)(=O)O" }, { "compound_id": 2324147, "pref_name": "CENICRIVIROC MESYLATE", "inchikey": "IXPBPUPDRDCRSY-YLZLUMLXSA-N", "inchi": "InChI=1S/C41H52N4O4S.CH4O3S/c1-5-7-22-48-23-24-49-38-15-10-32(11-16-38)33-12-19-40-35(25-33)26-34(9-8-21-44(40)28-31(3)4)41(46)43-36-13-17-39(18-14-36)50(47)29-37-27-42-30-45(37)20-6-2;1-5(2,3)4/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46);1H3,(H,2,3,4)/b34-26+;/t50-;/m0./s1", "smiles": "CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@+]([O-])Cc4cncn4CCC)cc2)CCCN3CC(C)C)cc1.CS(=O)(=O)O" }, { "compound_id": 2319939, "pref_name": "AFEGOSTAT", "inchikey": "QPYJXFZUIJOGNX-HSUXUTPPSA-N", "inchi": "InChI=1S/C6H13NO3/c8-3-4-1-7-2-5(9)6(4)10/h4-10H,1-3H2/t4-,5-,6-/m1/s1", "smiles": "OC[C@H]1CNC[C@@H](O)[C@@H]1O" }, { "compound_id": 2123019, "pref_name": "AMPRENAVIR", "inchikey": "YMARZQAQMVYCKC-OEMFJLHTSA-N", "inchi": "InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1", "smiles": "CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1" }, { "compound_id": 2128552, "pref_name": "TRIMETHAPHAN", "inchikey": "CHQOEHPMXSHGCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N2OS/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/q+1", "smiles": "O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1" }, { "compound_id": 2138193, "pref_name": "2-ACETYL-2-METHYLSUCCINIMIDE", "inchikey": "SIZWFFGZMYBCOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO3/c1-4(9)7(2)3-5(10)8-6(7)11/h3H2,1-2H3,(H,8,10,11)", "smiles": "CC(=O)C1(C)CC(=O)NC1=O" }, { "compound_id": 2123679, "pref_name": "DIATRIZOATE SODIUM", "inchikey": "ZEYOIOAKZLALAP-UHFFFAOYSA-M", "inchi": "InChI=1S/C11H9I3N2O4.Na/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;/h1-2H3,(H,15,17)(H,16,18)(H,19,20);/q;+1/p-1", "smiles": "CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I.[Na+]" }, { "compound_id": 2138095, "pref_name": "5'-HYDROXY-DICLOFENAC", "inchikey": "VNQURRWYKFZKJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6,17-18H,7H2,(H,19,20)", "smiles": "O=C(O)Cc1cc(O)ccc1Nc1c(Cl)cccc1Cl" }, { "compound_id": 2125726, "pref_name": "ALDOXORUBICIN", "inchikey": "OBMJQRLIQQTJLR-USGQOSEYSA-N", "inchi": "InChI=1S/C37H42N4O13/c1-17-32(46)20(38)13-27(53-17)54-22-15-37(51,23(16-42)39-40-24(43)9-4-3-5-12-41-25(44)10-11-26(41)45)14-19-29(22)36(50)31-30(34(19)48)33(47)18-7-6-8-21(52-2)28(18)35(31)49/h6-8,10-11,17,20,22,27,32,42,46,48,50-51H,3-5,9,12-16,38H2,1-2H3,(H,40,43)/b39-23+/t17-,20-,22-,27-,32+,37-/m0/s1", "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCCN1C(=O)C=CC1=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1" }, { "compound_id": 2123315, "pref_name": "CAPECITABINE", "inchikey": "GAGWJHPBXLXJQN-UORFTKCHSA-N", "inchi": "InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1", "smiles": "CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F" }, { "compound_id": 2321770, "pref_name": "LASMIDITAN SUCCINATE", "inchikey": "MSOIHUHNGPOCTH-UHFFFAOYSA-N", "inchi": "InChI=1S/2C19H18F3N3O2.C4H6O4/c2*1-25-7-5-11(6-8-25)18(26)15-3-2-4-16(23-15)24-19(27)17-13(21)9-12(20)10-14(17)22;5-3(6)1-2-4(7)8/h2*2-4,9-11H,5-8H2,1H3,(H,23,24,27);1-2H2,(H,5,6)(H,7,8)", "smiles": "CN1CCC(C(=O)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1.CN1CCC(C(=O)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1.O=C(O)CCC(=O)O" }, { "compound_id": 2321169, "pref_name": "VP-14637", "inchikey": "BLUJRJMLDHEMRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22N10O3/c1-15-28-30-32-34(15)26-13-17-3-9-23(37)21(11-17)25(19-5-7-20(36)8-6-19)22-12-18(4-10-24(22)38)14-27-35-16(2)29-31-33-35/h3-14,25,36-38H,1-2H3", "smiles": "Cc1nnnn1N=Cc1ccc(O)c(C(c2ccc(O)cc2)c2cc(C=Nn3nnnc3C)ccc2O)c1" }, { "compound_id": 2319394, "pref_name": "3,3',4',5-TETRACHLOROSALICYLANILIDE", "inchikey": "SJQBHPJLLIJASD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7Cl4NO2/c14-6-3-8(12(19)11(17)4-6)13(20)18-7-1-2-9(15)10(16)5-7/h1-5,19H,(H,18,20)", "smiles": "O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)cc(Cl)c1O" }, { "compound_id": 2122903, "pref_name": "ALCOHOL", "inchikey": "LFQSCWFLJHTTHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3", "smiles": "CCO" }, { "compound_id": 2126020, "pref_name": "BMS-394136", "inchikey": "LADJRPDOKVCQCG-NZQKXSOJSA-N", "inchi": "InChI=1S/C24H21Cl2FN4O/c1-14-22(24(32)30-12-2-3-20(30)15-4-7-17(27)8-5-15)23(31-21(29-14)10-11-28-31)16-6-9-18(25)19(26)13-16/h4-11,13,20,23,29H,2-3,12H2,1H3/t20-,23+/m0/s1", "smiles": "CC1=C(C(=O)N2CCC[C@H]2c2ccc(F)cc2)[C@@H](c2ccc(Cl)c(Cl)c2)n2nccc2N1" }, { "compound_id": 2323921, "pref_name": "TRIPTORELIN", "inchikey": "VXKHXGOKWPXYNA-PGBVPBMZSA-N", "inchi": "InChI=1S/C64H82N18O13/c1-34(2)23-46(56(88)75-45(13-7-21-69-64(66)67)63(95)82-22-8-14-52(82)62(94)72-31-53(65)85)76-58(90)48(25-36-28-70-42-11-5-3-9-40(36)42)78-57(89)47(24-35-15-17-39(84)18-16-35)77-61(93)51(32-83)81-59(91)49(26-37-29-71-43-12-6-4-10-41(37)43)79-60(92)50(27-38-30-68-33-73-38)80-55(87)44-19-20-54(86)74-44/h3-6,9-12,15-18,28-30,33-34,44-52,70-71,83-84H,7-8,13-14,19-27,31-32H2,1-2H3,(H2,65,85)(H,68,73)(H,72,94)(H,74,86)(H,75,88)(H,76,90)(H,77,93)(H,78,89)(H,79,92)(H,80,87)(H,81,91)(H4,66,67,69)/t44-,45-,46-,47-,48+,49-,50-,51-,52-/m0/s1", "smiles": "CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O" }, { "compound_id": 2323820, "pref_name": "DICLOFENAC POTASSIUM", "inchikey": "KXZOIWWTXOCYKR-UHFFFAOYSA-M", "inchi": "InChI=1S/C14H11Cl2NO2.K/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;/h1-7,17H,8H2,(H,18,19);/q;+1/p-1", "smiles": "O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[K+]" }, { "compound_id": 2137969, "pref_name": "6'-HYDROXY SIMVASTATIN", "inchikey": "WJKSTNFUSXHVRJ-ZEUMIXTGSA-N", "inchi": "InChI=1S/C25H38O6/c1-6-24(3,4)23(28)31-20-14-25(5,29)13-16-8-7-15(2)19(22(16)20)10-9-18-11-17(26)12-21(27)30-18/h7-8,13,15,17-20,22,26,29H,6,9-12,14H2,1-5H3/t15-,17+,18+,19-,20-,22-,25+/m0/s1", "smiles": "CCC(C)(C)C(=O)O[C@H]1C[C@](C)(O)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21" }, { "compound_id": 2318790, "pref_name": "AMINOPYRINE", "inchikey": "RMMXTBMQSGEXHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3", "smiles": "Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C" }, { "compound_id": 2123985, "pref_name": "FEXOFENADINE HYDROCHLORIDE", "inchikey": "RRJFVPUCXDGFJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H39NO4.ClH/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27;/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36);1H", "smiles": "CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.Cl" }, { "compound_id": 2127836, "pref_name": "PIMONIDAZOLE", "inchikey": "WVWOOAYQYLJEFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N4O3/c16-10(8-13-5-2-1-3-6-13)9-14-7-4-12-11(14)15(17)18/h4,7,10,16H,1-3,5-6,8-9H2", "smiles": "O=[N+]([O-])c1nccn1CC(O)CN1CCCCC1" }, { "compound_id": 2319231, "pref_name": "PICEID", "inchikey": "HSTZMXCBWJGKHG-CUYWLFDKSA-N", "inchi": "InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1", "smiles": "OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O" }, { "compound_id": 2123495, "pref_name": "CLOFARABINE", "inchikey": "WDDPHFBMKLOVOX-AYQXTPAHSA-N", "inchi": "InChI=1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)/t3-,4+,6-,9-/m1/s1", "smiles": "Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F" }, { "compound_id": 2321511, "pref_name": "BROMHEXINE HYDROCHLORIDE", "inchikey": "UCDKONUHZNTQPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20Br2N2.ClH/c1-18(12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17;/h7-8,12H,2-6,9,17H2,1H3;1H", "smiles": "CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1.Cl" }, { "compound_id": 2320998, "pref_name": "CELIPROLOL HYDROCHLORIDE", "inchikey": "VKJHTUVLJYWAEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H33N3O4.ClH/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6;/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26);1H", "smiles": "CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1.Cl" }, { "compound_id": 2127570, "pref_name": "NOSCAPINE", "inchikey": "AKNNEGZIBPJZJG-MSOLQXFVSA-N", "inchi": "InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1", "smiles": "COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C" }, { "compound_id": 2127539, "pref_name": "NICOTINE BITARTRATE", "inchikey": "LDMPZNTVIGIREC-CZEDPBFNSA-N", "inchi": "InChI=1S/C10H14N2.2C4H6O6.2H2O/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;2*5-1(3(7)8)2(6)4(9)10;;/h2,4,6,8,10H,3,5,7H2,1H3;2*1-2,5-6H,(H,7,8)(H,9,10);2*1H2/t10-;;;;/m0..../s1", "smiles": "CN1CCC[C@H]1c1cccnc1.O.O.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O" }, { "compound_id": 2123860, "pref_name": "ERIBULIN MESYLATE", "inchikey": "QAMYWGZHLCQOOJ-WRNBYXCMSA-N", "inchi": "InChI=1S/C40H59NO11.CH4O3S/c1-19-11-24-5-7-28-20(2)12-26(45-28)9-10-40-17-33-36(51-40)37-38(50-33)39(52-40)35-29(49-37)8-6-25(47-35)13-22(42)14-27-31(16-30(46-24)21(19)3)48-32(34(27)44-4)15-23(43)18-41;1-5(2,3)4/h19,23-39,43H,2-3,5-18,41H2,1,4H3;1H3,(H,2,3,4)/t19-,23+,24+,25-,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39+,40+;/m1./s1", "smiles": "C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](C[C@H](O)CN)[C@@H]3OC.CS(=O)(=O)O" }, { "compound_id": 2127501, "pref_name": "NEDISERTIB", "inchikey": "MOWXJLUYGFNTAL-DEOSSOPVSA-N", "inchi": "InChI=1S/C24H21ClFN5O3/c1-33-22-5-4-20(29-30-22)24(32)16-11-17(19(26)12-18(16)25)23-15-3-2-14(10-21(15)27-13-28-23)31-6-8-34-9-7-31/h2-5,10-13,24,32H,6-9H2,1H3/t24-/m0/s1", "smiles": "COc1ccc([C@@H](O)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)cc2Cl)nn1" }, { "compound_id": 2123572, "pref_name": "DABRAFENIB MESYLATE", "inchikey": "YKGMKSIHIVVYKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20F3N5O2S2.CH4O3S/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25;1-5(2,3)4/h4-11,31H,1-3H3,(H2,27,28,29);1H3,(H,2,3,4)", "smiles": "CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1.CS(=O)(=O)O" }, { "compound_id": 2137760, "pref_name": "3C-HYDROXY-PACLITAXEL", "inchikey": "XKSMHFPSILYEIA-MZXODVADSA-N", "inchi": "InChI=1S/C47H51NO15/c1-24-31(61-43(57)36(53)35(27-17-19-30(51)20-18-27)48-41(55)28-13-9-7-10-14-28)22-47(58)40(62-42(56)29-15-11-8-12-16-29)38-45(6,32(52)21-33-46(38,23-59-33)63-26(3)50)39(54)37(60-25(2)49)34(24)44(47,4)5/h7-20,31-33,35-38,40,51-53,58H,21-23H2,1-6H3,(H,48,55)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1", "smiles": "CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccc(O)cc3)C(C)=C1C2(C)C" }, { "compound_id": 2324923, "pref_name": "TK-112690", "inchikey": "WLLOAUCNUMYOQI-JAGXHNFQSA-N", "inchi": "InChI=1S/C10H12N2O5/c1-4-2-12-9-7(6(14)5(3-13)16-9)17-10(12)11-8(4)15/h2,5-7,9,13-14H,3H2,1H3/t5-,6-,7+,9-/m1/s1", "smiles": "Cc1cn2c(nc1=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12" }, { "compound_id": 2320522, "pref_name": "SR16234", "inchikey": "OHCPNHFLPCVWRG-YQOGLFJVSA-N", "inchi": "InChI=1S/C33H47NO3/c1-6-34(7-2)21-23-8-13-30(31(19-23)36-5)37-17-15-25-9-12-29-32-22(3)18-24-20-26(35)10-11-27(24)28(32)14-16-33(25,29)4/h8,10-11,13,19-20,22,25,28-29,32,35H,6-7,9,12,14-18,21H2,1-5H3/t22-,25-,28?,29?,32?,33-/m1/s1", "smiles": "CCN(CC)Cc1ccc(OCC[C@H]2CCC3C4C(CC[C@@]32C)c2ccc(O)cc2C[C@H]4C)c(OC)c1" }, { "compound_id": 2127397, "pref_name": "MK-0941", "inchikey": "PIDNRTWDGDJKSQ-UQKRIMTDSA-N", "inchi": "InChI=1S/C21H24N4O6S.CH4O3S/c1-4-32(28,29)20-6-5-16(12-22-20)31-18-10-15(9-17(11-18)30-14(2)13-26)21(27)23-19-7-8-25(3)24-19;1-5(2,3)4/h5-12,14,26H,4,13H2,1-3H3,(H,23,24,27);1H3,(H,2,3,4)/t14-;/m0./s1", "smiles": "CCS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)CO)cc(C(=O)Nc3ccn(C)n3)c2)cn1.CS(=O)(=O)O" }, { "compound_id": 2124457, "pref_name": "LEVALBUTEROL HYDROCHLORIDE", "inchikey": "OWNWYCOLFIFTLK-YDALLXLXSA-N", "inchi": "InChI=1S/C13H21NO3.ClH/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15;/h4-6,12,14-17H,7-8H2,1-3H3;1H/t12-;/m0./s1", "smiles": "CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1.Cl" }, { "compound_id": 2127165, "pref_name": "LENVATINIB", "inchikey": "WOSKHXYHFSIKNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19ClN4O4/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28)", "smiles": "COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O" }, { "compound_id": 2138250, "pref_name": "5-(4-((6-HYDROXY-1-METHYL-1H-BENZO[D]IMIDAZOL-2-YL)METHOXY)BENZYL)THIAZOLIDINE-2,4-DIONE", "inchikey": "OIEQYSVXVNGAOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17N3O4S/c1-22-15-9-12(23)4-7-14(15)20-17(22)10-26-13-5-2-11(3-6-13)8-16-18(24)21-19(25)27-16/h2-7,9,16,23H,8,10H2,1H3,(H,21,24,25)", "smiles": "Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(O)cc21" }, { "compound_id": 2125736, "pref_name": "ALFUZOSIN", "inchikey": "WNMJYKCGWZFFKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23)", "smiles": "COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC" }, { "compound_id": 2321008, "pref_name": "ATX08-001", "inchikey": "UYGZODVVDUIDDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23Cl2N3O3S/c1-3-4-5-10-30(28,29)25-21(27)15-7-9-19-20(11-15)26(14(2)24-19)13-16-6-8-17(22)12-18(16)23/h6-9,11-12H,3-5,10,13H2,1-2H3,(H,25,27)", "smiles": "CCCCCS(=O)(=O)NC(=O)c1ccc2nc(C)n(Cc3ccc(Cl)cc3Cl)c2c1" }, { "compound_id": 2324550, "pref_name": "HYDROXYNORKETAMINE, (2R,6R)-, HYDROCHLORIDE", "inchikey": "ZQJVHBJDLMIKJK-MHDYBILJSA-N", "inchi": "InChI=1S/C12H14ClNO2.ClH/c13-9-5-2-1-4-8(9)12(14)7-3-6-10(15)11(12)16;/h1-2,4-5,10,15H,3,6-7,14H2;1H/t10-,12-;/m1./s1", "smiles": "Cl.N[C@@]1(c2ccccc2Cl)CCC[C@@H](O)C1=O" }, { "compound_id": 2127624, "pref_name": "ONO-8539", "inchikey": "ALLLQQUASFFEKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H28N2O5S2/c1-16(2)14-27(34(30,31)25-26-9-10-33-25)22-12-18-5-4-6-19(18)13-23(22)32-15-21-8-7-20(24(28)29)11-17(21)3/h7-13,16H,4-6,14-15H2,1-3H3,(H,28,29)", "smiles": "Cc1cc(C(=O)O)ccc1COc1cc2c(cc1N(CC(C)C)S(=O)(=O)c1nccs1)CCC2" }, { "compound_id": 2324005, "pref_name": "FOSPROPOFOL DISODIUM", "inchikey": "LWYLQNWMSGFCOZ-UHFFFAOYSA-L", "inchi": "InChI=1S/C13H21O5P.2Na/c1-9(2)11-6-5-7-12(10(3)4)13(11)17-8-18-19(14,15)16;;/h5-7,9-10H,8H2,1-4H3,(H2,14,15,16);;/q;2*+1/p-2", "smiles": "CC(C)c1cccc(C(C)C)c1OCOP(=O)([O-])[O-].[Na+].[Na+]" }, { "compound_id": 2138063, "pref_name": "6 BETA-HYDROXY-7 ALPHA-THIOMETHYL SPIRONOLACTONE", "inchikey": "NWLBSWATTSRBOV-DFSNYPBXSA-N", "inchi": "InChI=1S/C23H32O4S/c1-21-8-4-13(24)12-16(21)19(26)20(28-3)18-14(21)5-9-22(2)15(18)6-10-23(22)11-7-17(25)27-23/h12,14-15,18-20,26H,4-11H2,1-3H3/t14-,15-,18+,19-,20-,21+,22-,23+/m0/s1", "smiles": "CS[C@@H]1[C@@H](O)C2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12" }, { "compound_id": 2319841, "pref_name": "ZIMELDINE", "inchikey": "OYPPVKRFBIWMSX-SXGWCWSVSA-N", "inchi": "InChI=1S/C16H17BrN2/c1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13/h3-10,12H,11H2,1-2H3/b16-9-", "smiles": "CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1" }, { "compound_id": 2126742, "pref_name": "FLUINDIONE", "inchikey": "NASXCEITKQITLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9FO2/c16-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)15(13)18/h1-8,13H", "smiles": "O=C1c2ccccc2C(=O)C1c1ccc(F)cc1" }, { "compound_id": 2318763, "pref_name": "CEVIPABULIN", "inchikey": "ZUZPCOQWSYNWLU-VIFPVBQESA-N", "inchi": "InChI=1S/C18H18ClF5N6O/c1-9(18(22,23)24)28-16-14(15(19)29-17-26-8-27-30(16)17)13-11(20)6-10(7-12(13)21)31-5-3-4-25-2/h6-9,25,28H,3-5H2,1-2H3/t9-/m0/s1", "smiles": "CNCCCOc1cc(F)c(-c2c(Cl)nc3ncnn3c2N[C@@H](C)C(F)(F)F)c(F)c1" }, { "compound_id": 2320645, "pref_name": "FOLITIXORIN", "inchikey": "QYNUQALWYRSVHF-ABLWVSNPSA-N", "inchi": "InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12?,13-/m0/s1", "smiles": "Nc1nc(=O)c2c([nH]1)NCC1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)CN21" }, { "compound_id": 2319085, "pref_name": "CARTEOLOL", "inchikey": "LWAFSWPYPHEXKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)", "smiles": "CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2" }, { "compound_id": 2324222, "pref_name": "PHLOROGLUCINOL", "inchikey": "QCDYQQDYXPDABM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H", "smiles": "Oc1cc(O)cc(O)c1" }, { "compound_id": 2125358, "pref_name": "TAMSULOSIN HYDROCHLORIDE", "inchikey": "ZZIZZTHXZRDOFM-XFULWGLBSA-N", "inchi": "InChI=1S/C20H28N2O5S.ClH/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24;/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24);1H/t15-;/m1./s1", "smiles": "CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1.Cl" }, { "compound_id": 2137776, "pref_name": "O-DESMETHYL-N-DESCHLOROBENZOYL INDOMETHACIN", "inchikey": "FDADMESSMPJUJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO3/c1-6-8(5-11(14)15)9-4-7(13)2-3-10(9)12-6/h2-4,12-13H,5H2,1H3,(H,14,15)", "smiles": "Cc1[nH]c2ccc(O)cc2c1CC(=O)O" }, { "compound_id": 2319033, "pref_name": "AN-9", "inchikey": "GYKLFBYWXZYSOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O4/c1-5-6-8(11)13-7-14-9(12)10(2,3)4/h5-7H2,1-4H3", "smiles": "CCCC(=O)OCOC(=O)C(C)(C)C" }, { "compound_id": 2125819, "pref_name": "APOCYNIN", "inchikey": "DFYRUELUNQRZTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3", "smiles": "COc1cc(C(C)=O)ccc1O" }, { "compound_id": 2321898, "pref_name": "RELCOVAPTAN", "inchikey": "CEBYCSRFKCEUSW-NAYZPBBASA-N", "inchi": "InChI=1S/C28H27Cl2N3O7S/c1-39-23-12-10-17(15-24(23)40-2)41(37,38)33-21-11-9-16(29)14-19(21)28(36,18-6-3-4-7-20(18)30)25(33)27(35)32-13-5-8-22(32)26(31)34/h3-4,6-7,9-12,14-15,22,25,36H,5,8,13H2,1-2H3,(H2,31,34)/t22-,25-,28+/m0/s1", "smiles": "COc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3[C@](O)(c3ccccc3Cl)[C@@H]2C(=O)N2CCC[C@H]2C(N)=O)cc1OC" }, { "compound_id": 2320897, "pref_name": "MITOMYCIN A", "inchikey": "HYFMSAFINFJTFH-NGSRAFSJSA-N", "inchi": "InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)23-2)7(5-25-15(17)22)16(24-3)14-8(18-14)4-19(10)16/h7-8,14,18H,4-5H2,1-3H3,(H2,17,22)/t7-,8+,14+,16-/m1/s1", "smiles": "COC1=C(C)C(=O)C2=C(C1=O)[C@@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@H]3CN21" }, { "compound_id": 2126153, "pref_name": "CARPERITIDE", "inchikey": "NSQLIUXCMFBZME-MPVJKSABSA-N", "inchi": "InChI=1S/C127H203N45O39S3/c1-9-64(6)99-121(209)150-52-94(182)151-65(7)100(188)155-76(34-35-91(129)179)109(197)167-85(56-174)104(192)149-53-96(184)153-78(43-62(2)3)102(190)148-54-97(185)154-89(119(207)164-82(48-92(130)180)114(202)169-86(57-175)116(204)163-81(46-67-23-14-11-15-24-67)113(201)158-73(27-18-39-143-125(135)136)107(195)166-84(122(210)211)47-68-30-32-69(178)33-31-68)60-213-214-61-90(171-118(206)88(59-177)170-117(205)87(58-176)168-108(196)74(28-19-40-144-126(137)138)156-106(194)72(26-17-38-142-124(133)134)157-112(200)79(44-63(4)5)161-101(189)70(128)55-173)120(208)162-80(45-66-21-12-10-13-22-66)103(191)147-50-93(181)146-51-95(183)152-71(25-16-37-141-123(131)132)105(193)160-77(36-42-212-8)110(198)165-83(49-98(186)187)115(203)159-75(111(199)172-99)29-20-41-145-127(139)140/h10-15,21-24,30-33,62-65,70-90,99,173-178H,9,16-20,25-29,34-61,128H2,1-8H3,(H2,129,179)(H2,130,180)(H,146,181)(H,147,191)(H,148,190)(H,149,192)(H,150,209)(H,151,182)(H,152,183)(H,153,184)(H,154,185)(H,155,188)(H,156,194)(H,157,200)(H,158,201)(H,159,203)(H,160,193)(H,161,189)(H,162,208)(H,163,204)(H,164,207)(H,165,198)(H,166,195)(H,167,197)(H,168,196)(H,169,202)(H,170,205)(H,171,206)(H,172,199)(H,186,187)(H,210,211)(H4,131,132,141)(H4,133,134,142)(H4,135,136,143)(H4,137,138,144)(H4,139,140,145)/t64-,65-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,99-/m0/s1", "smiles": "CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CNC1=O" }, { "compound_id": 2123364, "pref_name": "CEFTAROLINE FOSAMIL", "inchikey": "ZCCUWMICIWSJIX-NQJJCJBVSA-N", "inchi": "InChI=1S/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37)/b26-13-/t14-,19-/m1/s1", "smiles": "CCO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(NP(=O)(O)O)n1" }, { "compound_id": 2321310, "pref_name": "SCARLET RED", "inchikey": "RCTGMCJBQGBLKT-PAMTUDGESA-N", "inchi": "InChI=1S/C24H20N4O/c1-16-7-3-6-10-21(16)26-25-19-12-13-22(17(2)15-19)27-28-24-20-9-5-4-8-18(20)11-14-23(24)29/h3-15,29H,1-2H3/b26-25+,28-27+", "smiles": "Cc1ccccc1/N=N/c1ccc(/N=N/c2c(O)ccc3ccccc23)c(C)c1" }, { "compound_id": 2125020, "pref_name": "PONATINIB HYDROCHLORIDE", "inchikey": "BWTNNZPNKQIADY-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H27F3N6O.ClH/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37;/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39);1H", "smiles": "Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cl" }, { "compound_id": 2321232, "pref_name": "AMMONIUM BENZOATE", "inchikey": "VWSRWGFGAAKTQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O2.H3N/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);1H3", "smiles": "N.O=C(O)c1ccccc1" }, { "compound_id": 2123146, "pref_name": "BECLOMETHASONE DIPROPIONATE", "inchikey": "KUVIULQEHSCUHY-XYWKZLDCSA-N", "inchi": "InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1", "smiles": "CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C" }, { "compound_id": 2125224, "pref_name": "SELEXIPAG", "inchikey": "QXWZQTURMXZVHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H32N4O4S/c1-20(2)30(16-10-11-17-34-19-24(31)29-35(3,32)33)23-18-27-25(21-12-6-4-7-13-21)26(28-23)22-14-8-5-9-15-22/h4-9,12-15,18,20H,10-11,16-17,19H2,1-3H3,(H,29,31)", "smiles": "CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1" }, { "compound_id": 2323913, "pref_name": "ATX-914", "inchikey": "ALANRBCCCQEPFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H23BrN4O2/c1-4-13-36-22-10-12-26-23(15-22)28(21-8-6-20(7-9-21)18(2)3)33-29(35)34(26)17-19-5-11-24-25(14-19)31-16-27(30)32-24/h1,5-12,14-16,18H,13,17H2,2-3H3", "smiles": "C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccc2nc(Br)cnc2c1" }, { "compound_id": 2321080, "pref_name": "BUTRIPTYLINE", "inchikey": "ALELTFCQZDXAMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27N/c1-16(15-22(2)3)14-21-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)21/h4-11,16,21H,12-15H2,1-3H3", "smiles": "CC(CC1c2ccccc2CCc2ccccc21)CN(C)C" }, { "compound_id": 2126143, "pref_name": "CARBOPROST", "inchikey": "DLJKPYFALUEJCK-IIELGFQLSA-N", "inchi": "InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,19-,21+/m1/s1", "smiles": "CCCCC[C@](C)(O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\\CCCC(=O)O" }, { "compound_id": 2123827, "pref_name": "ENCORAFENIB", "inchikey": "CMJCXYNUCSMDBY-ZDUSSCGKSA-N", "inchi": "InChI=1S/C22H27ClFN7O4S/c1-12(2)31-11-16(17-6-7-25-21(28-17)26-10-13(3)27-22(32)35-4)20(29-31)15-8-14(23)9-18(19(15)24)30-36(5,33)34/h6-9,11-13,30H,10H2,1-5H3,(H,27,32)(H,25,26,28)/t13-/m0/s1", "smiles": "COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1" }, { "compound_id": 2320864, "pref_name": "BETAINE HYDROCHLORIDE", "inchikey": "HOPSCVCBEOCPJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO2.ClH/c1-6(2,3)4-5(7)8;/h4H2,1-3H3;1H", "smiles": "C[N+](C)(C)CC(=O)O.[Cl-]" }, { "compound_id": 2125758, "pref_name": "ALVOCIDIB HYDROCHLORIDE", "inchikey": "LGMSNQNWOCSPIK-LWHGMNCYSA-N", "inchi": "InChI=1S/C21H20ClNO5.ClH/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22;/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3;1H/t12-,17+;/m0./s1", "smiles": "CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1.Cl" }, { "compound_id": 2324619, "pref_name": "SENEXIN B", "inchikey": "VNADJTWHOAMTLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26N6O/c1-32-10-12-33(13-11-32)27(34)23-6-5-21-14-19(2-4-22(21)16-23)8-9-29-26-24-15-20(17-28)3-7-25(24)30-18-31-26/h2-7,14-16,18H,8-13H2,1H3,(H,29,30,31)", "smiles": "CN1CCN(C(=O)c2ccc3cc(CCNc4ncnc5ccc(C#N)cc45)ccc3c2)CC1" }, { "compound_id": 2321885, "pref_name": "SU-9516", "inchikey": "QNUKRWAIZMBVCU-WCIBSUBMSA-N", "inchi": "InChI=1S/C13H11N3O2/c1-18-9-2-3-12-10(5-9)11(13(17)16-12)4-8-6-14-7-15-8/h2-7H,1H3,(H,14,15)(H,16,17)/b11-4-", "smiles": "COc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2" }, { "compound_id": 2320885, "pref_name": "OXIRACETAM", "inchikey": "IHLAQQPQKRMGSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10N2O3/c7-5(10)3-8-2-4(9)1-6(8)11/h4,9H,1-3H2,(H2,7,10)", "smiles": "NC(=O)CN1CC(O)CC1=O" }, { "compound_id": 2319350, "pref_name": "DILOXANIDE FUROATE", "inchikey": "BDYYDXJSHYEDGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11Cl2NO4/c1-17(13(18)12(15)16)9-4-6-10(7-5-9)21-14(19)11-3-2-8-20-11/h2-8,12H,1H3", "smiles": "CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1" }, { "compound_id": 2124875, "pref_name": "OXYTOCIN", "inchikey": "XNOPRXBHLZRZKH-DSZYJQQASA-N", "inchi": "InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t22-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1", "smiles": "CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O" }, { "compound_id": 2323745, "pref_name": "POLAPREZINC", "inchikey": "CQOVPNPJLQNMDC-ZETCQYMHSA-N", "inchi": "InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1", "smiles": "NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O" }, { "compound_id": 2123777, "pref_name": "DUTASTERIDE", "inchikey": "JWJOTENAMICLJG-QWBYCMEYSA-N", "inchi": "InChI=1S/C27H30F6N2O2/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(36)35-21)16(24)6-7-19(24)23(37)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,10,12-13,15-17,19,21H,4,6-9,11H2,1-2H3,(H,34,37)(H,35,36)/t15-,16-,17-,19+,21+,24-,25+/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@H]4NC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2C(=O)Nc1cc(C(F)(F)F)ccc1C(F)(F)F" }, { "compound_id": 2124851, "pref_name": "OXAPROZIN", "inchikey": "OFPXSFXSNFPTHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)", "smiles": "O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1" }, { "compound_id": 2138039, "pref_name": "METHYL-HYDROXYMETHYLMETHYL NITROPHENOL PYRIDINE DICARBOXYLATE", "inchikey": "ARDQNVJJIRIJPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O7/c1-8-12(16(22)25-2)13(14(15(20)21)10(7-19)17-8)9-5-3-4-6-11(9)18(23)24/h3-6,19H,7H2,1-2H3,(H,20,21)", "smiles": "COC(=O)c1c(C)nc(CO)c(C(=O)O)c1-c1ccccc1[N+](=O)[O-]" }, { "compound_id": 2321110, "pref_name": "PREDNISOLONE STEAGLATE", "inchikey": "RBJROVWIRLFZFC-PNLFXGMVSA-N", "inchi": "InChI=1S/C41H64O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(45)49-29-37(46)48-28-35(44)41(47)25-23-33-32-21-20-30-26-31(42)22-24-39(30,2)38(32)34(43)27-40(33,41)3/h22,24,26,32-34,38,43,47H,4-21,23,25,27-29H2,1-3H3/t32-,33-,34-,38+,39-,40-,41-/m0/s1", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C" }, { "compound_id": 2123700, "pref_name": "DIFLUNISAL", "inchikey": "HUPFGZXOMWLGNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)", "smiles": "O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O" }, { "compound_id": 2321355, "pref_name": "DEBRISOQUIN SULFATE", "inchikey": "CAYGYVYWRIHZCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/2C10H13N3.H2O4S/c2*11-10(12)13-6-5-8-3-1-2-4-9(8)7-13;1-5(2,3)4/h2*1-4H,5-7H2,(H3,11,12);(H2,1,2,3,4)", "smiles": "N=C(N)N1CCc2ccccc2C1.N=C(N)N1CCc2ccccc2C1.O=S(=O)(O)O" }, { "compound_id": 2126245, "pref_name": "CI-1040", "inchikey": "GFMMXOIFOQCCGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14ClF2IN2O2/c18-12-7-10(21)3-6-14(12)22-16-11(4-5-13(19)15(16)20)17(24)23-25-8-9-1-2-9/h3-7,9,22H,1-2,8H2,(H,23,24)", "smiles": "O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl" }, { "compound_id": 2124393, "pref_name": "IVABRADINE HYDROCHLORIDE", "inchikey": "HLUKNZUABFFNQS-ZMBIFBSDSA-N", "inchi": "InChI=1S/C27H36N2O5.ClH/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30;/h12-14,16,21H,6-11,15,17H2,1-5H3;1H/t21-;/m1./s1", "smiles": "COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2.Cl" }, { "compound_id": 2128501, "pref_name": "TONABERSAT", "inchikey": "XLIIRNOPGJTBJD-ROUUACIJSA-N", "inchi": "InChI=1S/C20H19ClFNO4/c1-10(24)11-5-7-16-13(8-11)17(18(25)20(2,3)27-16)23-19(26)12-4-6-15(22)14(21)9-12/h4-9,17-18,25H,1-3H3,(H,23,26)/t17-,18-/m0/s1", "smiles": "CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)c(Cl)c1)[C@H](O)C(C)(C)O2" }, { "compound_id": 2322085, "pref_name": "IOFLUBENZAMIDE", "inchikey": "UPRRZQGAQRAODM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25FIN3O3/c1-4-26(5-2)11-10-24-21(28)16-12-17(23)18(13-19(16)29-3)25-20(27)14-6-8-15(22)9-7-14/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,24,28)(H,25,27)", "smiles": "CCN(CC)CCNC(=O)c1cc(I)c(NC(=O)c2ccc(F)cc2)cc1OC" }, { "compound_id": 2128332, "pref_name": "TAK-733", "inchikey": "RCLQNICOARASSR-SECBINFHSA-N", "inchi": "InChI=1S/C17H15F2IN4O4/c1-23-15-12(16(27)24(7-21-15)5-9(26)6-25)14(13(19)17(23)28)22-11-3-2-8(20)4-10(11)18/h2-4,7,9,22,25-26H,5-6H2,1H3/t9-/m1/s1", "smiles": "Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21" }, { "compound_id": 2127392, "pref_name": "MK-0736", "inchikey": "ORQZQBUNAMJFCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H30F3N3O2S/c1-3-32(30,31)16-6-9-21-10-13-22(14-11-21,15-12-21)20-28-27-19(29(20)2)17-7-4-5-8-18(17)23(24,25)26/h4-5,7-8H,3,6,9-16H2,1-2H3", "smiles": "CCS(=O)(=O)CCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2" }, { "compound_id": 2318740, "pref_name": "DORAMAPIMOD", "inchikey": "MVCOAUNKQVWQHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)", "smiles": "Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1" }, { "compound_id": 2127747, "pref_name": "PERGOLIDE", "inchikey": "YEHCICAEULNIGD-MZMPZRCHSA-N", "inchi": "InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1", "smiles": "CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21" }, { "compound_id": 2124594, "pref_name": "MEROPENEM", "inchikey": "DMJNNHOOLUXYBV-PQTSNVLCSA-N", "inchi": "InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1", "smiles": "C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12" }, { "compound_id": 2127648, "pref_name": "OSI-930", "inchikey": "FGTCROZDHDSNIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16F3N3O2S/c23-22(24,25)30-16-7-5-15(6-8-16)28-21(29)20-19(10-12-31-20)27-13-14-9-11-26-18-4-2-1-3-17(14)18/h1-12,27H,13H2,(H,28,29)", "smiles": "O=C(Nc1ccc(OC(F)(F)F)cc1)c1sccc1NCc1ccnc2ccccc12" }, { "compound_id": 2126185, "pref_name": "CEFOXITIN", "inchikey": "WZOZEZRFJCJXNZ-ZBFHGGJFSA-N", "inchi": "InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1", "smiles": "CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21" }, { "compound_id": 2127281, "pref_name": "MAGNESIUM PIDOLATE", "inchikey": "JQAACYUZYRBHGG-QHTZZOMLSA-L", "inchi": "InChI=1S/2C5H7NO3.Mg/c2*7-4-2-1-3(6-4)5(8)9;/h2*3H,1-2H2,(H,6,7)(H,8,9);/q;;+2/p-2/t2*3-;/m00./s1", "smiles": "O=C([O-])[C@@H]1CCC(O)=N1.O=C([O-])[C@@H]1CCC(O)=N1.[Mg+2]" }, { "compound_id": 2125918, "pref_name": "BARDOXOLONE METHYL", "inchikey": "WPTTVJLTNAWYAO-KPOXMGGZSA-N", "inchi": "InChI=1S/C32H43NO4/c1-27(2)11-13-32(26(36)37-8)14-12-31(7)24(20(32)17-27)21(34)15-23-29(5)16-19(18-33)25(35)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3/t20-,22-,24-,29-,30+,31+,32-/m0/s1", "smiles": "COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@](C)(CC[C@H]4C(C)(C)C(=O)C(C#N)=C[C@]34C)[C@]1(C)CC2" }, { "compound_id": 2322026, "pref_name": "PRAJMALIUM", "inchikey": "UAUHEPXILIZYCU-GSPNQRMKSA-N", "inchi": "InChI=1S/C23H33N2O2/c1-4-10-25-17-11-14(13(5-2)22(25)27)19-18(25)12-23(21(19)26)15-8-6-7-9-16(15)24(3)20(17)23/h6-9,13-14,17-22,26-27H,4-5,10-12H2,1-3H3/q+1/t13-,14-,17-,18-,19+,20-,21+,22+,23+,25?/m0/s1", "smiles": "CCC[N+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@@H]([C@H](CC)[C@H]2O)[C@H]3[C@H]5O" }, { "compound_id": 2128008, "pref_name": "REBOXETINE", "inchikey": "CBQGYUDMJHNJBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3", "smiles": "CCOc1ccccc1OC(c1ccccc1)C1CNCCO1" }, { "compound_id": 2324918, "pref_name": "ACORAMIDIS", "inchikey": "WBFUHHBPNXWNCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17FN2O3/c1-9-12(10(2)18-17-9)4-3-7-21-14-8-11(15(19)20)5-6-13(14)16/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)(H,19,20)", "smiles": "Cc1n[nH]c(C)c1CCCOc1cc(C(=O)O)ccc1F" }, { "compound_id": 2319718, "pref_name": "CANFOSFAMIDE", "inchikey": "OJLHWPALWODJPQ-QNWVGRARSA-N", "inchi": "InChI=1S/C26H40Cl4N5O10PS/c27-8-12-34(13-9-28)46(42,35(14-10-29)15-11-30)45-16-17-47(43,44)18-21(32-22(36)7-6-20(31)25(38)39)24(37)33-23(26(40)41)19-4-2-1-3-5-19/h1-5,20-21,23H,6-18,31H2,(H,32,36)(H,33,37)(H,38,39)(H,40,41)/t20-,21-,23+/m0/s1", "smiles": "N[C@@H](CCC(=O)N[C@@H](CS(=O)(=O)CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)C(=O)N[C@@H](C(=O)O)c1ccccc1)C(=O)O" }, { "compound_id": 2319423, "pref_name": "BURIXAFOR", "inchikey": "QLVSJMZJSABWRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H51N8O3P/c28-25-19-26(35-15-13-34(14-16-35)17-18-39(36,37)38)33-27(32-25)31-21-23-9-7-22(8-10-23)20-29-11-4-12-30-24-5-2-1-3-6-24/h19,22-24,29-30H,1-18,20-21H2,(H2,36,37,38)(H3,28,31,32,33)", "smiles": "Nc1cc(N2CCN(CCP(=O)(O)O)CC2)nc(NCC2CCC(CNCCCNC3CCCCC3)CC2)n1" }, { "compound_id": 2127999, "pref_name": "RAPASTINEL", "inchikey": "GIBQQARAXHVEGD-BSOLPCOYSA-N", "inchi": "InChI=1S/C18H31N5O6/c1-9(24)13(19)18(29)23-8-4-6-12(23)17(28)22-7-3-5-11(22)16(27)21-14(10(2)25)15(20)26/h9-14,24-25H,3-8,19H2,1-2H3,(H2,20,26)(H,21,27)/t9-,10-,11+,12+,13+,14+/m1/s1", "smiles": "C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O" }, { "compound_id": 2127063, "pref_name": "ISLATRAVIR", "inchikey": "IKKXOSBHLYMWAE-QRPMWFLTSA-N", "inchi": "InChI=1S/C12H12FN5O3/c1-2-12(4-19)6(20)3-7(21-12)18-5-15-8-9(14)16-11(13)17-10(8)18/h1,5-7,19-20H,3-4H2,(H2,14,16,17)/t6-,7+,12+/m0/s1", "smiles": "C#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O" }, { "compound_id": 2125775, "pref_name": "AMITRIPTYLINOXIDE", "inchikey": "ZPMKQFOGINQDAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23NO/c1-21(2,22)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3", "smiles": "C[N+](C)([O-])CCC=C1c2ccccc2CCc2ccccc21" }, { "compound_id": 2125453, "pref_name": "THIOTHIXENE", "inchikey": "GFBKORZTTCHDGY-UWVJOHFNSA-N", "inchi": "InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-", "smiles": "CN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1" }, { "compound_id": 2125984, "pref_name": "BIIB021", "inchikey": "QULDDKSCVCJTPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)", "smiles": "COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc32)c1C" }, { "compound_id": 2124850, "pref_name": "OXANDROLONE", "inchikey": "QSLJIVKCVHQPLV-PEMPUTJUSA-N", "inchi": "InChI=1S/C19H30O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h12-15,21H,4-11H2,1-3H3/t12-,13+,14-,15-,17-,18-,19-/m0/s1", "smiles": "C[C@]12COC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O" }, { "compound_id": 2324460, "pref_name": "AFIMETORAN", "inchikey": "SNFVHLQYHFQOEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H32N6O/c1-15(2)24-20-11-19(18-7-9-31(10-8-18)13-23(27)33)5-6-22(20)30-25(24)21-12-32-26(28-14-29-32)17(4)16(21)3/h5-6,11-12,14-15,18,30H,7-10,13H2,1-4H3,(H2,27,33)", "smiles": "Cc1c(-c2[nH]c3ccc(C4CCN(CC(N)=O)CC4)cc3c2C(C)C)cn2ncnc2c1C" }, { "compound_id": 2125136, "pref_name": "REGADENOSON", "inchikey": "LZPZPHGJDAGEJZ-AKAIJSEGSA-N", "inchi": "InChI=1S/C15H18N8O5/c1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14/h2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21)/t7-,9-,10-,14-/m1/s1", "smiles": "CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1" }, { "compound_id": 2131805, "pref_name": "CEFTRIAXONE", "inchikey": "VAAUVRVFOQPIGI-SPQHTLEESA-N", "inchi": "InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1", "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(O)nn3C)CS[C@H]12)c1csc(N)n1" }, { "compound_id": 2126837, "pref_name": "GENTAMICIN", "inchikey": "NPEFREDMMVQEPL-RWPARATISA-N", "inchi": "InChI=1S/C21H43N5O7.C20H41N5O7.C19H39N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20;1-8(21)12-5-4-9(22)18(30-12)31-15-10(23)6-11(24)16(13(15)26)32-19-14(27)17(25-3)20(2,28)7-29-19;1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h9-20,25-29H,5-8,22-24H2,1-4H3;8-19,25-28H,4-7,21-24H2,1-3H3;8-18,24-27H,3-7,20-23H2,1-2H3/t9?,10-,11+,12-,13+,14+,15-,16-,17+,18-,19-,20-,21+;8?,9-,10+,11-,12+,13+,14-,15-,16+,17-,18-,19-,20+;8-,9+,10-,11+,12-,13+,14+,15-,16+,17+,18+,19-/m110/s1", "smiles": "CNC(C)[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O1.CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C(C)N)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O.CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O" }, { "compound_id": 2321588, "pref_name": "BIIB-028", "inchikey": "BMZGPNGECPQAGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21ClN5O5P/c1-11-8-22-14(12(2)16(11)29-3)10-25-9-13(6-4-5-7-30-31(26,27)28)15-17(20)23-19(21)24-18(15)25/h8-9H,5,7,10H2,1-3H3,(H2,21,23,24)(H2,26,27,28)", "smiles": "COc1c(C)cnc(Cn2cc(C#CCCOP(=O)(O)O)c3c(Cl)nc(N)nc32)c1C" }, { "compound_id": 2127372, "pref_name": "MINOCYCLINE", "inchikey": "DYKFCLLONBREIL-KVUCHLLUSA-N", "inchi": "InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1", "smiles": "CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O" }, { "compound_id": 2137807, "pref_name": "1-METHYL-4-NITRO-5-THIO-IMIDAZOLE", "inchikey": "DPGGDVPPQMXEOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5N3O2S/c1-6-2-5-3(4(6)10)7(8)9/h2,10H,1H3", "smiles": "Cn1cnc([N+](=O)[O-])c1S" }, { "compound_id": 2322233, "pref_name": "MOMELOTINIB DIHYDROCHLORIDE", "inchikey": "IPNATXQRPWRHKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22N6O2.2ClH/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29;;/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28);2*1H", "smiles": "Cl.Cl.N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1" }, { "compound_id": 2320599, "pref_name": "ACEMETACIN", "inchikey": "FSQKKOOTNAMONP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25)", "smiles": "COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1" }, { "compound_id": 2320349, "pref_name": "ETIDRONIC ACID", "inchikey": "DBVJJBKOTRCVKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)", "smiles": "CC(O)(P(=O)(O)O)P(=O)(O)O" }, { "compound_id": 2324253, "pref_name": "BFH-772", "inchikey": "JNLSTLQFDDAULK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16F3N3O3/c24-23(25,26)15-4-2-5-16(10-15)29-22(31)20-6-1-3-14-9-18(7-8-19(14)20)32-21-11-17(12-30)27-13-28-21/h1-11,13,30H,12H2,(H,29,31)", "smiles": "O=C(Nc1cccc(C(F)(F)F)c1)c1cccc2cc(Oc3cc(CO)ncn3)ccc12" }, { "compound_id": 2323824, "pref_name": "PAMIPARIB", "inchikey": "DENYZIUJOTUUNY-MRXNPFEDSA-N", "inchi": "InChI=1S/C16H15FN4O/c1-16-3-2-4-21(16)7-11-13-12-9(15(22)20-19-11)5-8(17)6-10(12)18-14(13)16/h5-6,18H,2-4,7H2,1H3,(H,20,22)/t16-/m1/s1", "smiles": "C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34" }, { "compound_id": 2125459, "pref_name": "TICAGRELOR", "inchikey": "OEKWJQXRCDYSHL-FNOIDJSQSA-N", "inchi": "InChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(35-6-5-32)20(34)19(16)33/h3-4,8,12,15-17,19-20,32-34H,2,5-7,9-10H2,1H3,(H,26,27,28)/t12-,15+,16+,17-,19-,20+/m0/s1", "smiles": "CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1" }, { "compound_id": 2127716, "pref_name": "PEFICITINIB", "inchikey": "DREIJXJRTLTGJC-ZLBJMMTISA-N", "inchi": "InChI=1S/C18H22N4O2/c19-16(23)13-8-21-17-12(1-2-20-17)15(13)22-14-10-3-9-4-11(14)7-18(24,5-9)6-10/h1-2,8-11,14,24H,3-7H2,(H2,19,23)(H2,20,21,22)/t9?,10-,11+,14-,18-", "smiles": "NC(=O)c1cnc2[nH]ccc2c1N[C@H]1[C@H]2CC3C[C@@H]1C[C@](O)(C3)C2" }, { "compound_id": 2320970, "pref_name": "UREA C 13", "inchikey": "XSQUKJJJFZCRTK-OUBTZVSYSA-N", "inchi": "InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)/i1+1", "smiles": "N[13C](N)=O" }, { "compound_id": 2123405, "pref_name": "CHLORAMPHENICOL SODIUM SUCCINATE", "inchikey": "RPLOPBHEZLFENN-HTMVYDOJSA-M", "inchi": "InChI=1S/C15H16Cl2N2O8.Na/c16-14(17)15(24)18-10(7-27-12(22)6-5-11(20)21)13(23)8-1-3-9(4-2-8)19(25)26;/h1-4,10,13-14,23H,5-7H2,(H,18,24)(H,20,21);/q;+1/p-1/t10-,13-;/m1./s1", "smiles": "O=C([O-])CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1.[Na+]" }, { "compound_id": 2123324, "pref_name": "CARBENICILLIN DISODIUM", "inchikey": "RTYJTGSCYUUYAL-YCAHSCEMSA-L", "inchi": "InChI=1S/C17H18N2O6S.2Na/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8;;/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25);;/q;2*+1/p-2/t9?,10-,11+,14-;;/m1../s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+].[Na+]" }, { "compound_id": 2130887, "pref_name": "VESTIPITANT", "inchikey": "SBBYBXSFWOLDDG-JLTOFOAXSA-N", "inchi": "InChI=1S/C23H24F7N3O/c1-13-8-18(24)4-5-19(13)20-12-31-6-7-33(20)21(34)32(3)14(2)15-9-16(22(25,26)27)11-17(10-15)23(28,29)30/h4-5,8-11,14,20,31H,6-7,12H2,1-3H3/t14-,20-/m1/s1", "smiles": "Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1" }, { "compound_id": 2128614, "pref_name": "VALBENAZINE", "inchikey": "GEJDGVNQKABXKG-CFKGEZKQSA-N", "inchi": "InChI=1S/C24H38N2O4/c1-14(2)9-17-13-26-8-7-16-10-21(28-5)22(29-6)11-18(16)19(26)12-20(17)30-24(27)23(25)15(3)4/h10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3/t17-,19-,20-,23+/m1/s1", "smiles": "COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN1CC2" }, { "compound_id": 2321978, "pref_name": "LY-2300559", "inchikey": "DWQVYDLTPMGYNE-DEOSSOPVSA-N", "inchi": "InChI=1S/C26H26O6/c1-3-5-22-23(13-12-21(16(2)27)25(22)29)32-15-17-8-10-18(11-9-17)24(28)19-6-4-7-20(14-19)26(30)31/h4,6-14,24,28-29H,3,5,15H2,1-2H3,(H,30,31)/t24-/m0/s1", "smiles": "CCCc1c(OCc2ccc([C@H](O)c3cccc(C(=O)O)c3)cc2)ccc(C(C)=O)c1O" }, { "compound_id": 2319844, "pref_name": "DIPHENIDOL", "inchikey": "OGAKLTJNUQRZJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-10,15-18H2", "smiles": "OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1" }, { "compound_id": 2128383, "pref_name": "TBA-354", "inchikey": "ZXSGSFMORAILEY-HNNXBMFYSA-N", "inchi": "InChI=1S/C19H15F3N4O5/c20-19(21,22)31-14-4-2-13(3-5-14)16-6-1-12(7-23-16)10-29-15-8-25-9-17(26(27)28)24-18(25)30-11-15/h1-7,9,15H,8,10-11H2/t15-/m0/s1", "smiles": "O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)nc1)C2" }, { "compound_id": 2321033, "pref_name": "LY-2584702", "inchikey": "FYXRSVDHGLUMHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19F4N7/c1-31-10-17(13-2-3-16(22)15(8-13)21(23,24)25)29-19(31)12-4-6-32(7-5-12)20-14-9-28-30-18(14)26-11-27-20/h2-3,8-12H,4-7H2,1H3,(H,26,27,28,30)", "smiles": "Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc3[nH]ncc23)CC1" }, { "compound_id": 2127749, "pref_name": "PERIFOSINE", "inchikey": "SZFPYBIJACMNJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H52NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29-31(27,28)30-25-20-22-26(2,3)23-21-25/h25H,4-24H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](C)(C)CC1" }, { "compound_id": 2321074, "pref_name": "PEFCALCITOL", "inchikey": "SVCSMAZYWOQCBW-NVJMFHFGSA-N", "inchi": "InChI=1S/C26H34F5NO4/c1-15-18(11-19(33)12-22(15)34)7-6-17-5-4-10-24(3)20(8-9-21(17)24)16(2)36-13-23(35)32-14-25(27,28)26(29,30)31/h6-8,16,19,21-22,33-34H,1,4-5,9-14H2,2-3H3,(H,32,35)/b17-6+,18-7-/t16-,19+,21-,22-,24+/m0/s1", "smiles": "C=C1/C(=C\\C=C2/CCC[C@]3(C)C([C@H](C)OCC(=O)NCC(F)(F)C(F)(F)F)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O" }, { "compound_id": 2324342, "pref_name": "RIMTUZALCAP", "inchikey": "OVLIDRAJVMUEMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24F2N6O/c1-13-4-7-26(24-13)17-22-15(21-14-2-5-18(19,20)6-3-14)12-16(23-17)25-8-10-27-11-9-25/h4,7,12,14H,2-3,5-6,8-11H2,1H3,(H,21,22,23)", "smiles": "Cc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(N3CCOCC3)n2)n1" }, { "compound_id": 2318744, "pref_name": "VALNIVUDINE HYDROCHLORIDE", "inchikey": "CAHTYTZOAVUCIU-ZMQZINMSSA-N", "inchi": "InChI=1S/C27H35N3O6.ClH/c1-4-5-6-7-17-8-10-18(11-9-17)21-12-19-14-30(27(33)29-25(19)36-21)23-13-20(31)22(35-23)15-34-26(32)24(28)16(2)3;/h8-12,14,16,20,22-24,31H,4-7,13,15,28H2,1-3H3;1H/t20-,22+,23+,24-;/m0./s1", "smiles": "CCCCCc1ccc(-c2cc3cn([C@H]4C[C@H](O)[C@@H](COC(=O)[C@@H](N)C(C)C)O4)c(=O)nc3o2)cc1.Cl" }, { "compound_id": 2324290, "pref_name": "INFIGRATINIB PHOSPHATE", "inchikey": "GUQNHCGYHLSITB-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H31Cl2N7O3.H3O4P/c1-5-34-10-12-35(13-11-34)18-8-6-17(7-9-18)31-21-15-22(30-16-29-21)33(2)26(36)32-25-23(27)19(37-3)14-20(38-4)24(25)28;1-5(2,3)4/h6-9,14-16H,5,10-13H2,1-4H3,(H,32,36)(H,29,30,31);(H3,1,2,3,4)", "smiles": "CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1.O=P(O)(O)O" }, { "compound_id": 2323910, "pref_name": "MK-3168 C-11", "inchikey": "WRBFPGYDKJBYBI-LGNYVVAJSA-N", "inchi": "InChI=1S/C21H21ClN4OS/c1-25(2)20(27)17-10-16(17)13-4-6-14(7-5-13)19-21(26(3)12-24-19)28-18-9-8-15(22)11-23-18/h4-9,11-12,16-17H,10H2,1-3H3/t16-,17+/m1/s1/i3-1", "smiles": "CN(C)C(=O)[C@H]1C[C@@H]1c1ccc(-c2ncn([11CH3])c2Sc2ccc(Cl)cn2)cc1" }, { "compound_id": 2320963, "pref_name": "FENCLOZIC ACID", "inchikey": "APBSKHYXXKHJFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8ClNO2S/c12-8-3-1-7(2-4-8)11-13-9(6-16-11)5-10(14)15/h1-4,6H,5H2,(H,14,15)", "smiles": "O=C(O)Cc1csc(-c2ccc(Cl)cc2)n1" }, { "compound_id": 2319852, "pref_name": "LFF-571", "inchikey": "GNLYKLDXQZHYTR-LMOGNUDZSA-N", "inchi": "InChI=1S/C60H63N13O13S6/c1-28(2)44-58-72-47(39(92-58)23-85-5)51(80)62-22-42(75)69-48(49(78)30-11-7-6-8-12-30)57-67-38(26-89-57)55-65-36(24-88-55)46-33(53-66-37(25-87-53)50(79)64-35(21-41(74)61-4)56-71-45(29(3)91-56)52(81)70-44)18-19-34(63-46)54-68-40(27-90-54)73(20-10-9-13-43(76)77)60(84)86-32-16-14-31(15-17-32)59(82)83/h6-8,11-12,18-19,24-28,31-32,35,44,48-49,78H,9-10,13-17,20-23H2,1-5H3,(H,61,74)(H,62,80)(H,64,79)(H,69,75)(H,70,81)(H,76,77)(H,82,83)/t31-,32-,35-,44-,48-,49-/m0/s1", "smiles": "CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(CCCCC(=O)O)C(=O)O[C@H]4CC[C@H](C(=O)O)CC4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C" }, { "compound_id": 2318628, "pref_name": "DIAMTHAZOLE DIHYDROCHLORIDE", "inchikey": "FZNXAQMQVKBXDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23N3OS.2ClH/c1-5-18(6-2)9-10-19-12-7-8-13-14(11-12)20-15(16-13)17(3)4;;/h7-8,11H,5-6,9-10H2,1-4H3;2*1H", "smiles": "CCN(CC)CCOc1ccc2nc(N(C)C)sc2c1.Cl.Cl" }, { "compound_id": 2133403, "pref_name": "Z160", "inchikey": "VCPMZDWBEWTGNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H32N2O/c35-31(25-30(26-13-5-1-6-14-26)27-15-7-2-8-16-27)33-21-23-34(24-22-33)32(28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,30,32H,21-25H2", "smiles": "O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1" }, { "compound_id": 2126122, "pref_name": "CAMICINAL", "inchikey": "RZKDEGZIFSJVNA-IBGZPJMESA-N", "inchi": "InChI=1S/C25H33FN4O/c1-19-17-29(14-11-27-19)18-21-7-5-20(6-8-21)15-25(31)30-12-9-23(10-13-30)28-24-4-2-3-22(26)16-24/h2-8,16,19,23,27-28H,9-15,17-18H2,1H3/t19-/m0/s1", "smiles": "C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)CCN1" }, { "compound_id": 2128531, "pref_name": "TREOSULFAN", "inchikey": "YCPOZVAOBBQLRI-WDSKDSINSA-N", "inchi": "InChI=1S/C6H14O8S2/c1-15(9,10)13-3-5(7)6(8)4-14-16(2,11)12/h5-8H,3-4H2,1-2H3/t5-,6-/m0/s1", "smiles": "CS(=O)(=O)OC[C@H](O)[C@@H](O)COS(C)(=O)=O" }, { "compound_id": 2125927, "pref_name": "BAZEDOXIFENE ACETATE", "inchikey": "OMZAMQFQZMUNTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H34N2O3.C2H4O2/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31;1-2(3)4/h6-15,20,33-34H,2-5,16-19,21H2,1H3;1H3,(H,3,4)", "smiles": "CC(=O)O.Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12" }, { "compound_id": 2319067, "pref_name": "DIBUCAINE", "inchikey": "PUFQVTATUTYEAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24)", "smiles": "CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1" }, { "compound_id": 2319670, "pref_name": "DELPARANTAG", "inchikey": "PWFIFNGOPQUNIT-ITMZJIMRSA-N", "inchi": "InChI=1S/C56H79N13O12/c1-78-45-21-17-33(29-37(45)49(62)70)64-54(75)42(14-6-10-26-58)67-51(72)39-31-35(19-23-47(39)80-3)66-56(77)44(16-8-12-28-60)69-52(73)40-32-36(20-24-48(40)81-4)65-55(76)43(15-7-11-27-59)68-50(71)38-30-34(18-22-46(38)79-2)63-53(74)41(61)13-5-9-25-57/h17-24,29-32,41-44H,5-16,25-28,57-61H2,1-4H3,(H2,62,70)(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,67,72)(H,68,71)(H,69,73)/t41-,42-,43-,44-/m0/s1", "smiles": "COc1ccc(NC(=O)[C@H](CCCCN)NC(=O)c2cc(NC(=O)[C@H](CCCCN)NC(=O)c3cc(NC(=O)[C@H](CCCCN)NC(=O)c4cc(NC(=O)[C@@H](N)CCCCN)ccc4OC)ccc3OC)ccc2OC)cc1C(N)=O" }, { "compound_id": 2138350, "pref_name": "5 BETA,3 BETA-TETRAHYDRONORETHINDRONE", "inchikey": "DPDZKJQFRFZZCW-GZZXEUMKSA-N", "inchi": "InChI=1S/C20H30O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,13-18,21-22H,4-12H2,2H3/t13-,14+,15+,16-,17-,18+,19+,20+/m1/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@@H]4[C@H]3CC[C@@]21C" }, { "compound_id": 2322227, "pref_name": "ENRASENTAN", "inchikey": "GLCKXJLCYIJMRB-UPRLRBBYSA-N", "inchi": "InChI=1S/C29H30O8/c1-3-11-34-19-6-7-20-22(14-19)27(21-8-5-18(33-2)15-24(21)35-12-10-30)28(29(31)32)26(20)17-4-9-23-25(13-17)37-16-36-23/h4-9,13-15,26-28,30H,3,10-12,16H2,1-2H3,(H,31,32)/t26-,27+,28+/m0/s1", "smiles": "CCCOc1ccc2c(c1)[C@@H](c1ccc(OC)cc1OCCO)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2" }, { "compound_id": 2126681, "pref_name": "FASIGLIFAM", "inchikey": "BZCALJIHZVNMGJ-HSZRJFAPSA-N", "inchi": "InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1", "smiles": "Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1" }, { "compound_id": 2320533, "pref_name": "UBIDECARENONE", "inchikey": "ACTIUHUUMQJHFO-UPTCCGCDSA-N", "inchi": "InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+", "smiles": "COC1=C(OC)C(=O)C(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)=C(C)C1=O" }, { "compound_id": 2122862, "pref_name": "ACETOHYDROXAMIC ACID", "inchikey": "RRUDCFGSUDOHDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)", "smiles": "CC(=O)NO" }, { "compound_id": 2126376, "pref_name": "DABRAFENIB", "inchikey": "BFSMGDJOXZAERB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)", "smiles": "CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1" }, { "compound_id": 2125772, "pref_name": "AMISULPRIDE", "inchikey": "NTJOBXMMWNYJFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)", "smiles": "CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC" }, { "compound_id": 2123180, "pref_name": "BETAMETHASONE", "inchikey": "UREBDLICKHMUKA-DVTGEIKXSA-N", "inchi": "InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1", "smiles": "C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO" }, { "compound_id": 2137789, "pref_name": "PROMAZINE-5-SULFOXIDE", "inchikey": "KSHDHDWHIWBNHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2OS/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)21(20)17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3", "smiles": "CN(C)CCCN1c2ccccc2[S+]([O-])c2ccccc21" }, { "compound_id": 2138120, "pref_name": "METHYL(S)-1-((2S,3S)-4-HYDRAZINYL-3-HYDROXY-1-PHENYLBUTAN-2-YLAMINO)-3,3-DIMETHYL-1-OXOBUTAN-2-YLCARBAMATE", "inchikey": "YBTUDSMHJMWVSD-SOUVJXGZSA-N", "inchi": "InChI=1S/C18H30N4O4/c1-18(2,3)15(22-17(25)26-4)16(24)21-13(14(23)11-20-19)10-12-8-6-5-7-9-12/h5-9,13-15,20,23H,10-11,19H2,1-4H3,(H,21,24)(H,22,25)/t13-,14-,15+/m0/s1", "smiles": "COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CNN)C(C)(C)C" }, { "compound_id": 2137794, "pref_name": "HYDRAZINE", "inchikey": "RTWNYYOXLSILQN-UHFFFAOYSA-N", "inchi": "InChI=1S/CH6N2/c2-1-3/h1-3H2", "smiles": "NCN" }, { "compound_id": 2123689, "pref_name": "DICLOXACILLIN SODIUM", "inchikey": "SIGZQNJITOWQEF-VICXVTCVSA-M", "inchi": "InChI=1S/C19H17Cl2N3O5S.Na.H2O/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1", "smiles": "Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12.O.[Na+]" }, { "compound_id": 2125346, "pref_name": "TACROLIMUS", "inchikey": "QJJXYPPXXYFBGM-LFZNUXCKSA-N", "inchi": "InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1", "smiles": "C=CC[C@@H]1/C=C(\\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC" }, { "compound_id": 2320591, "pref_name": "BARDOXOLONE", "inchikey": "TXGZJQLMVSIZEI-UQMAOPSPSA-N", "inchi": "InChI=1S/C31H41NO4/c1-26(2)10-12-31(25(35)36)13-11-30(7)23(19(31)16-26)20(33)14-22-28(5)15-18(17-32)24(34)27(3,4)21(28)8-9-29(22,30)6/h14-15,19,21,23H,8-13,16H2,1-7H3,(H,35,36)/t19-,21-,23-,28-,29+,30+,31-/m0/s1", "smiles": "CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]3(C)CC[C@H]3C(C)(C)C(=O)C(C#N)=C[C@]43C)[C@@H]2C1" }, { "compound_id": 2128001, "pref_name": "RAVIDASVIR HYDROCHLORIDE", "inchikey": "JYLMWUZJMRNMDA-SPRBZRACSA-N", "inchi": "InChI=1S/C42H50N8O6.2ClH/c1-23(2)35(47-41(53)55-5)39(51)49-17-7-9-33(49)37-43-22-32(46-37)29-14-13-25-19-26(11-12-27(25)20-29)28-15-16-30-31(21-28)45-38(44-30)34-10-8-18-50(34)40(52)36(24(3)4)48-42(54)56-6;;/h11-16,19-24,33-36H,7-10,17-18H2,1-6H3,(H,43,46)(H,44,45)(H,47,53)(H,48,54);2*1H/t33-,34-,35-,36-;;/m0../s1", "smiles": "COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc3cc(-c4ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)ccc3c2)c[nH]1)C(C)C.Cl.Cl" }, { "compound_id": 2324177, "pref_name": "TRIMETAZIDINE DIHYDROCHLORIDE", "inchikey": "VYFLPFGUVGMBEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22N2O3.2ClH/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16;;/h4-5,15H,6-10H2,1-3H3;2*1H", "smiles": "COc1ccc(CN2CCNCC2)c(OC)c1OC.Cl.Cl" }, { "compound_id": 2127560, "pref_name": "NOLASIBAN", "inchikey": "OLUJSZLBWZWGJT-HGBKYHTQSA-N", "inchi": "InChI=1S/C20H22N2O3/c1-14-5-3-4-6-19(14)15-7-9-16(10-8-15)20(24)22-12-17(21-25-2)11-18(22)13-23/h3-10,18,23H,11-13H2,1-2H3/b21-17-/t18-/m0/s1", "smiles": "CO/N=C1/C[C@@H](CO)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1" }, { "compound_id": 2138378, "pref_name": "5-(4-HYDROXY-3-METHOXYPHENYL)-5-PHENYLDANTOIN", "inchikey": "YVSBYIZXRZXLKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O4/c1-22-13-8-7-11(9-12(13)19)16(10-5-3-2-4-6-10)14(20)17-15(21)18-16/h2-9,19H,1H3,(H2,17,18,20,21)", "smiles": "COc1ccc(C2(c3ccccc3)NC(=O)NC2=O)cc1O" }, { "compound_id": 2125290, "pref_name": "SORBITOL", "inchikey": "FBPFZTCFMRRESA-JGWLITMVSA-N", "inchi": "InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1", "smiles": "OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO" }, { "compound_id": 2323652, "pref_name": "TENAMFETAMINE", "inchikey": "NGBBVGZWCFBOGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3", "smiles": "CC(N)Cc1ccc2c(c1)OCO2" }, { "compound_id": 2124691, "pref_name": "MITOTANE", "inchikey": "JWBOIMRXGHLCPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8,13-14H", "smiles": "Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1" }, { "compound_id": 2126537, "pref_name": "EDETATE DISODIUM", "inchikey": "OVBJJZOQPCKUOR-UHFFFAOYSA-L", "inchi": "InChI=1S/C10H16N2O8.2Na.2H2O/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;2*1H2/q;2*+1;;/p-2", "smiles": "O.O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O.[Na+].[Na+]" }, { "compound_id": 2125041, "pref_name": "PRASUGREL HYDROCHLORIDE", "inchikey": "JALHGCPDPSNJNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20FNO3S.ClH/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21;/h2-5,10,13,19H,6-9,11H2,1H3;1H", "smiles": "CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2.Cl" }, { "compound_id": 2126773, "pref_name": "FOSBRETABULIN TROMETHAMINE", "inchikey": "FIDMEHCRMLKKPZ-YSMBQZINSA-N", "inchi": "InChI=1S/C18H21O8P.C4H11NO3/c1-22-14-8-7-12(9-15(14)26-27(19,20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3;5-4(1-6,2-7)3-8/h5-11H,1-4H3,(H2,19,20,21);6-8H,1-3,5H2/b6-5-;", "smiles": "COc1ccc(/C=C\\c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)(O)O.NC(CO)(CO)CO" }, { "compound_id": 2320660, "pref_name": "CTT-1057", "inchikey": "IZLOSIXADNUSCM-ACRUOGEOSA-N", "inchi": "InChI=1S/C28H40FN4O14P/c29-18-9-7-17(8-10-18)25(38)30-15-3-1-2-6-22(34)32-20(27(41)42)11-13-23(35)31-19(26(39)40)5-4-16-47-48(45,46)33-21(28(43)44)12-14-24(36)37/h7-10,19-21H,1-6,11-16H2,(H,30,38)(H,31,35)(H,32,34)(H,36,37)(H,39,40)(H,41,42)(H,43,44)(H2,33,45,46)/t19-,20-,21-/m0/s1", "smiles": "O=C(O)CC[C@H](NP(=O)(O)OCCC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCNC(=O)c1ccc(F)cc1)C(=O)O)C(=O)O)C(=O)O" }, { "compound_id": 2123091, "pref_name": "ATOMOXETINE HYDROCHLORIDE", "inchikey": "LUCXVPAZUDVVBT-UNTBIKODSA-N", "inchi": "InChI=1S/C17H21NO.ClH/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15;/h3-11,17-18H,12-13H2,1-2H3;1H/t17-;/m1./s1", "smiles": "CNCC[C@@H](Oc1ccccc1C)c1ccccc1.Cl" }, { "compound_id": 2323631, "pref_name": "BIRINAPANT", "inchikey": "PKWRMUKBEYJEIX-DXXQBUJASA-N", "inchi": "InChI=1S/C42H56F2N8O6/c1-7-33(49-39(55)21(3)45-5)41(57)51-19-27(53)15-25(51)17-31-29-11-9-23(43)13-35(29)47-37(31)38-32(30-12-10-24(44)14-36(30)48-38)18-26-16-28(54)20-52(26)42(58)34(8-2)50-40(56)22(4)46-6/h9-14,21-22,25-28,33-34,45-48,53-54H,7-8,15-20H2,1-6H3,(H,49,55)(H,50,56)/t21-,22-,25-,26-,27-,28-,33-,34-/m0/s1", "smiles": "CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](O)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)NC)[nH]c2cc(F)ccc12" }, { "compound_id": 2320388, "pref_name": "TRIBROMSALAN", "inchikey": "KVSKGMLNBAPGKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8Br3NO2/c14-7-1-3-9(4-2-7)17-13(19)10-5-8(15)6-11(16)12(10)18/h1-6,18H,(H,17,19)", "smiles": "O=C(Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O" }, { "compound_id": 2128630, "pref_name": "VAPREOTIDE", "inchikey": "SWXOGPJRIDTIRL-KTJGOPLGSA-N", "inchi": "InChI=1S/C57H70N12O9S2/c1-32(2)49-57(78)68-48(55(76)64-44(50(60)71)26-35-28-61-41-16-8-6-14-38(35)41)31-80-79-30-47(67-51(72)40(59)24-33-12-4-3-5-13-33)56(77)65-45(25-34-19-21-37(70)22-20-34)53(74)66-46(27-36-29-62-42-17-9-7-15-39(36)42)54(75)63-43(52(73)69-49)18-10-11-23-58/h3-9,12-17,19-22,28-29,32,40,43-49,61-62,70H,10-11,18,23-27,30-31,58-59H2,1-2H3,(H2,60,71)(H,63,75)(H,64,76)(H,65,77)(H,66,74)(H,67,72)(H,68,78)(H,69,73)/t40-,43+,44+,45-,46+,47+,48+,49+/m1/s1", "smiles": "CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC1=O" }, { "compound_id": 2321012, "pref_name": "APIMOSTINEL", "inchikey": "DVBUEXCIEIAXPM-PJUQSVSOSA-N", "inchi": "InChI=1S/C25H37N5O6/c1-15(31)19(26)23(35)29-12-6-10-18(29)22(34)30-13-7-11-25(30,14-17-8-4-3-5-9-17)24(36)28-20(16(2)32)21(27)33/h3-5,8-9,15-16,18-20,31-32H,6-7,10-14,26H2,1-2H3,(H2,27,33)(H,28,36)/t15-,16-,18+,19+,20+,25-/m1/s1", "smiles": "C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@@]1(Cc1ccccc1)C(=O)N[C@H](C(N)=O)[C@@H](C)O" }, { "compound_id": 2126442, "pref_name": "DEXFENFLURAMINE", "inchikey": "DBGIVFWFUFKIQN-VIFPVBQESA-N", "inchi": "InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3/t9-/m0/s1", "smiles": "CCN[C@@H](C)Cc1cccc(C(F)(F)F)c1" }, { "compound_id": 2125293, "pref_name": "SPARFLOXACIN", "inchikey": "DZZWHBIBMUVIIW-DTORHVGOSA-N", "inchi": "InChI=1S/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+", "smiles": "C[C@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H](C)N1" }, { "compound_id": 2322430, "pref_name": "NESOLICAFTOR", "inchikey": "XPEHHUISIBFLHX-RAIGVLPGSA-N", "inchi": "InChI=1S/C18H18N4O4/c1-10(23)17-20-21-18(25-17)12-7-13(8-12)19-16(24)15-9-14(22-26-15)11-5-3-2-4-6-11/h2-6,9-10,12-13,23H,7-8H2,1H3,(H,19,24)/t10-,12-,13-/m1/s1", "smiles": "C[C@@H](O)c1nnc([C@H]2C[C@H](NC(=O)c3cc(-c4ccccc4)no3)C2)o1" }, { "compound_id": 2128012, "pref_name": "RELACATIB", "inchikey": "BWYBBMQLUKXECQ-GIVPXCGWSA-N", "inchi": "InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+/m1/s1", "smiles": "CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@@H](C)N(S(=O)(=O)c2ccccn2)CC1=O" }, { "compound_id": 2319848, "pref_name": "ETAFEDRINE", "inchikey": "IRVLBORJKFZWMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19NO/c1-4-13(3)10(2)12(14)11-8-6-5-7-9-11/h5-10,12,14H,4H2,1-3H3", "smiles": "CCN(C)C(C)C(O)c1ccccc1" }, { "compound_id": 2320308, "pref_name": "IBUFENAC", "inchikey": "CYWFCPPBTWOZSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-9(2)7-10-3-5-11(6-4-10)8-12(13)14/h3-6,9H,7-8H2,1-2H3,(H,13,14)", "smiles": "CC(C)Cc1ccc(CC(=O)O)cc1" }, { "compound_id": 2126583, "pref_name": "ENASIDENIB", "inchikey": "DYLUUSLLRIQKOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17F6N7O/c1-17(2,33)9-27-15-30-14(11-4-3-5-12(29-11)18(20,21)22)31-16(32-15)28-10-6-7-26-13(8-10)19(23,24)25/h3-8,33H,9H2,1-2H3,(H2,26,27,28,30,31,32)", "smiles": "CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1" }, { "compound_id": 2124927, "pref_name": "PENICILLIN G POTASSIUM", "inchikey": "IYNDLOXRXUOGIU-LQDWTQKMSA-M", "inchi": "InChI=1S/C16H18N2O4S.K/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);/q;+1/p-1/t11-,12+,14-;/m1./s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[K+]" }, { "compound_id": 2129626, "pref_name": "NEOSTIGMINE", "inchikey": "ALWKGYPQUAPLQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1", "smiles": "CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1" }, { "compound_id": 2319434, "pref_name": "AMBROXOL ACEFYLLINATE", "inchikey": "IPUHJDQWESJTGD-PFWPSKEQSA-N", "inchi": "InChI=1S/C13H18Br2N2O.C9H10N4O4/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10;1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h5-6,10-11,17-18H,1-4,7,16H2;4H,3H2,1-2H3,(H,14,15)/t10-,11-;", "smiles": "Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1" }, { "compound_id": 2124956, "pref_name": "PHENACEMIDE", "inchikey": "XPFRXWCVYUEORT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O2/c10-9(13)11-8(12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)", "smiles": "NC(=O)NC(=O)Cc1ccccc1" }, { "compound_id": 2124888, "pref_name": "PANOBINOSTAT LACTATE", "inchikey": "XVDWNSFFSMWXJJ-ASTDGNLGSA-N", "inchi": "InChI=1S/C21H23N3O2.C3H6O3/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26;1-2(4)3(5)6/h2-11,22-23,26H,12-14H2,1H3,(H,24,25);2,4H,1H3,(H,5,6)/b11-10+;", "smiles": "CC(O)C(=O)O.Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1" }, { "compound_id": 2123302, "pref_name": "CALCIUM GLUCEPTATE", "inchikey": "FATUQANACHZLRT-KMRXSBRUSA-L", "inchi": "InChI=1S/2C7H14O8.Ca/c2*8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2*2-6,8-13H,1H2,(H,14,15);/q;;+2/p-2/t2*2-,3-,4+,5-,6?;/m11./s1", "smiles": "O=C([O-])C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ca+2]" }, { "compound_id": 2123540, "pref_name": "CRIZOTINIB", "inchikey": "KTEIFNKAUNYNJU-GFCCVEGCSA-N", "inchi": "InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1", "smiles": "C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl" }, { "compound_id": 2324673, "pref_name": "SUNOBINOP", "inchikey": "COTYYZPYDJKKIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H33N3O3/c30-25-24(26(31)32)27-22-9-1-2-10-23(22)29(25)21-14-18-7-4-8-19(15-21)28(18)20-12-16-5-3-6-17(11-16)13-20/h1-2,9-10,16-21H,3-8,11-15H2,(H,31,32)", "smiles": "O=C(O)c1nc2ccccc2n(C2C[C@@H]3CCC[C@@H](C2)N3C2C[C@H]3CCC[C@H](C2)C3)c1=O" }, { "compound_id": 2138045, "pref_name": "REDUCED FENOFIBRIC ACID", "inchikey": "ASDCLYXOQCGHNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10,15,19H,1-2H3,(H,20,21)", "smiles": "CC(C)(Oc1ccc(C(O)c2ccc(Cl)cc2)cc1)C(=O)O" }, { "compound_id": 2319007, "pref_name": "SULFACETAMIDE", "inchikey": "SKIVFJLNDNKQPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O3S/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11)", "smiles": "CC(=O)NS(=O)(=O)c1ccc(N)cc1" }, { "compound_id": 2125823, "pref_name": "APRICITABINE", "inchikey": "RYMCFYKJDVMSIR-RNFRBKRXSA-N", "inchi": "InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-14-7(3-12)15-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7-/m1/s1", "smiles": "Nc1ccn([C@H]2CO[C@@H](CO)S2)c(=O)n1" }, { "compound_id": 2321135, "pref_name": "DEXTROMORAMIDE TARTRATE", "inchikey": "FSYOHJCDYPCNSD-BOXHHOBZSA-N", "inchi": "InChI=1S/C25H32N2O2.C4H6O6/c1-21(26-16-18-29-19-17-26)20-25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27;5-1(3(7)8)2(6)4(9)10/h2-7,10-13,21H,8-9,14-20H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t21-;/m0./s1", "smiles": "C[C@@H](CC(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1)N1CCOCC1.O=C(O)C(O)C(O)C(=O)O" }, { "compound_id": 2321761, "pref_name": "CONTEZOLID", "inchikey": "SULYVXZZUMRQAX-NSHDSACASA-N", "inchi": "InChI=1S/C18H15F3N4O4/c19-12-7-13(15(20)16(21)17(12)24-4-1-10(26)2-5-24)25-9-11(29-18(25)27)8-22-14-3-6-28-23-14/h1,3-4,6-7,11H,2,5,8-9H2,(H,22,23)/t11-/m0/s1", "smiles": "O=C1C=CN(c2c(F)cc(N3C[C@H](CNc4ccon4)OC3=O)c(F)c2F)CC1" }, { "compound_id": 2125113, "pref_name": "QUINIDINE SULFATE", "inchikey": "ZHNFLHYOFXQIOW-AHSOWCEXSA-N", "inchi": "InChI=1S/2C20H24N2O2.H2O4S.2H2O/c2*1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-5(2,3)4;;/h2*3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4);2*1H2/t2*13-,14-,19+,20-;;;/m00.../s1", "smiles": "C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.O.O.O=S(=O)(O)O" }, { "compound_id": 2124862, "pref_name": "OXYCODONE HYDROCHLORIDE", "inchikey": "MUZQPDBAOYKNLO-RKXJKUSZSA-N", "inchi": "InChI=1S/C18H21NO4.ClH/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;/h3-4,13,16,21H,5-9H2,1-2H3;1H/t13-,16+,17+,18-;/m1./s1", "smiles": "COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.Cl" }, { "compound_id": 2137613, "pref_name": "METABOLITE M6", "inchikey": "GFUHHAMXSRNVEH-OROYPVQVSA-N", "inchi": "InChI=1S/C32H55N3O10/c1-16(2)19(12-21(33)22(37)13-20(17(3)4)29(41)35-15-32(5,6)31(34)42)10-18-8-9-23(43-7)24(11-18)44-30-28(40)27(39)26(38)25(14-36)45-30/h8-9,11,16-17,19-22,25-28,30,36-40H,10,12-15,33H2,1-7H3,(H2,34,42)(H,35,41)/t19-,20-,21-,22-,25+,26+,27-,28+,30+/m0/s1", "smiles": "COc1ccc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" }, { "compound_id": 2320156, "pref_name": "DEXISOMETHEPTENE MUCATE", "inchikey": "WSXKZIDINJKWPM-PPPDGRNVSA-N", "inchi": "InChI=1S/2C9H19N.C6H10O8/c2*1-8(2)6-5-7-9(3)10-4;7-1(3(9)5(11)12)2(8)4(10)6(13)14/h2*6,9-10H,5,7H2,1-4H3;1-4,7-10H,(H,11,12)(H,13,14)/t2*9-;1-,2-,3-,4+/m111/s1", "smiles": "CN[C@H](C)CCC=C(C)C.CN[C@H](C)CCC=C(C)C.O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O" }, { "compound_id": 2123228, "pref_name": "BRIMONIDINE TARTRATE", "inchikey": "QZHBYNSSDLTCRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10BrN5.C4H6O6/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8;5-1(3(7)8)2(6)4(9)10/h1-4H,5-6H2,(H2,15,16,17);1-2,5-6H,(H,7,8)(H,9,10)", "smiles": "Brc1c(NC2=NCCN2)ccc2nccnc12.O=C(O)C(O)C(O)C(=O)O" }, { "compound_id": 2137642, "pref_name": "ACETYL HYDRAZINE", "inchikey": "OFLXLNCGODUUOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6N2O/c1-2(5)4-3/h3H2,1H3,(H,4,5)", "smiles": "CC(=O)NN" }, { "compound_id": 2322454, "pref_name": "DAPAGLIFLOZIN PROPYLENE GLYCOL", "inchikey": "GOADIQFWSVMMRJ-UPGAGZFNSA-N", "inchi": "InChI=1S/C21H25ClO6.C3H8O2.H2O/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21;1-3(5)2-4;/h3-8,10,17-21,23-26H,2,9,11H2,1H3;3-5H,2H2,1H3;1H2/t17-,18-,19+,20-,21+;3-;/m10./s1", "smiles": "CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.C[C@H](O)CO.O" }, { "compound_id": 2127694, "pref_name": "PARECOXIB", "inchikey": "TZRHLKRLEZJVIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O4S/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,21,22)", "smiles": "CCC(=O)NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1" }, { "compound_id": 2127880, "pref_name": "PONESIMOD", "inchikey": "LPAUOXUZGSBGDU-STDDISTJSA-N", "inchi": "InChI=1S/C23H25ClN2O4S/c1-3-10-25-23-26(19-7-5-4-6-15(19)2)22(29)21(31-23)12-16-8-9-20(18(24)11-16)30-14-17(28)13-27/h4-9,11-12,17,27-28H,3,10,13-14H2,1-2H3/b21-12-,25-23-/t17-/m1/s1", "smiles": "CCC/N=C1\\S/C(=C\\c2ccc(OC[C@H](O)CO)c(Cl)c2)C(=O)N1c1ccccc1C" }, { "compound_id": 2126219, "pref_name": "CETRORELIX ACETATE", "inchikey": "KFEFLCOCAHJBEA-ANRVCLKPSA-N", "inchi": "InChI=1S/C70H92ClN17O14.C2H4O2/c1-39(2)31-52(61(94)82-51(15-9-28-77-69(73)74)68(101)88-30-10-16-58(88)67(100)79-40(3)59(72)92)83-60(93)50(14-8-29-78-70(75)102)81-63(96)54(34-43-20-25-49(91)26-21-43)86-66(99)57(38-89)87-65(98)56(36-45-11-7-27-76-37-45)85-64(97)55(33-42-18-23-48(71)24-19-42)84-62(95)53(80-41(4)90)35-44-17-22-46-12-5-6-13-47(46)32-44;1-2(3)4/h5-7,11-13,17-27,32,37,39-40,50-58,89,91H,8-10,14-16,28-31,33-36,38H2,1-4H3,(H2,72,92)(H,79,100)(H,80,90)(H,81,96)(H,82,94)(H,83,93)(H,84,95)(H,85,97)(H,86,99)(H,87,98)(H4,73,74,77)(H3,75,78,102);1H3,(H,3,4)/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+;/m1./s1", "smiles": "CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O.CC(=O)O" }, { "compound_id": 2321067, "pref_name": "TIGAPOTIDE", "inchikey": "ZRXXHPDJLAQCPC-SFJRRRFZSA-N", "inchi": "InChI=1S/C82H119N21O34S3/c1-35(104)64(100-69(123)48(17-20-58(84)112)90-73(127)52(93-68(122)46(83)16-21-60(114)115)25-43-28-86-47-11-9-8-10-45(43)47)79(133)96-54(27-63(120)121)75(129)95-53(26-59(85)113)74(128)97-55(29-138-32-87-39(5)108)76(130)92-49(18-22-61(116)117)70(124)101-65(36(2)105)80(134)99-57(31-140-34-89-41(7)110)78(132)102-66(37(3)106)81(135)98-56(30-139-33-88-40(6)109)77(131)94-51(24-42-12-14-44(111)15-13-42)72(126)91-50(19-23-62(118)119)71(125)103-67(38(4)107)82(136)137/h8-15,28,35-38,46,48-57,64-67,86,104-107,111H,16-27,29-34,83H2,1-7H3,(H2,84,112)(H2,85,113)(H,87,108)(H,88,109)(H,89,110)(H,90,127)(H,91,126)(H,92,130)(H,93,122)(H,94,131)(H,95,129)(H,96,133)(H,97,128)(H,98,135)(H,99,134)(H,100,123)(H,101,124)(H,102,132)(H,103,125)(H,114,115)(H,116,117)(H,118,119)(H,120,121)(H,136,137)/t35-,36-,37-,38-,46+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,64+,65+,66+,67+/m1/s1", "smiles": "CC(=O)NCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CSCNC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CSCNC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O" }, { "compound_id": 2138216, "pref_name": "N-DEMETHYL-IMATINIB", "inchikey": "BQQYXPHRXIZMDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H29N7O/c1-20-4-9-24(17-26(20)34-28-31-12-10-25(33-28)23-3-2-11-30-18-23)32-27(36)22-7-5-21(6-8-22)19-35-15-13-29-14-16-35/h2-12,17-18,29H,13-16,19H2,1H3,(H,32,36)(H,31,33,34)", "smiles": "Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1" }, { "compound_id": 2138027, "pref_name": "R-8-HYDROXYWARFARIN", "inchikey": "BHBOXPNWDGYJNB-CQSZACIVSA-N", "inchi": "InChI=1S/C19H16O5/c1-11(20)10-14(12-6-3-2-4-7-12)16-17(22)13-8-5-9-15(21)18(13)24-19(16)23/h2-9,14,21-22H,10H2,1H3/t14-/m1/s1", "smiles": "CC(=O)C[C@H](c1ccccc1)c1c(O)c2cccc(O)c2oc1=O" }, { "compound_id": 2138030, "pref_name": "ALLOPURINOL-1-RIBONUCLEOTIDE", "inchikey": "JTIUSLHLSWQMFO-XLPZGREQSA-N", "inchi": "InChI=1S/C10H13N4O7P/c15-6-1-8(21-7(6)3-20-22(17,18)19)14-9-5(2-13-14)10(16)12-4-11-9/h2,4,6-8,15H,1,3H2,(H,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1", "smiles": "O=P(O)(O)OC[C@H]1O[C@@H](n2ncc3c(O)ncnc32)C[C@@H]1O" }, { "compound_id": 2318948, "pref_name": "VELSECORAT", "inchikey": "ZZWJKLGCDHYVMB-BWGXUDETSA-N", "inchi": "InChI=1S/C32H32F2N4O6/c1-19(36-31(40)32(2,33)34)29(20-6-9-27-28(16-20)43-13-12-42-27)44-25-7-8-26-22(15-25)17-35-38(26)24-5-3-4-21(14-24)30(39)37-23-10-11-41-18-23/h3-9,14-17,19,23,29H,10-13,18H2,1-2H3,(H,36,40)(H,37,39)/t19-,23+,29-/m0/s1", "smiles": "C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N[C@@H]3CCOC3)c2)c1)c1ccc2c(c1)OCCO2" }, { "compound_id": 2123695, "pref_name": "DIETHYLCARBAMAZINE CITRATE", "inchikey": "PGNKBEARDDELNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H21N3O.C6H8O7/c1-4-12(5-2)10(14)13-8-6-11(3)7-9-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-9H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)", "smiles": "CCN(CC)C(=O)N1CCN(C)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O" }, { "compound_id": 2123322, "pref_name": "CARBACHOL", "inchikey": "AIXAANGOTKPUOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14N2O2.ClH/c1-8(2,3)4-5-10-6(7)9;/h4-5H2,1-3H3,(H-,7,9);1H", "smiles": "C[N+](C)(C)CCOC(N)=O.[Cl-]" }, { "compound_id": 2124645, "pref_name": "METHYLPHENIDATE HYDROCHLORIDE", "inchikey": "JUMYIBMBTDDLNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19NO2.ClH/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12;/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3;1H", "smiles": "COC(=O)C(c1ccccc1)C1CCCCN1.Cl" }, { "compound_id": 2126403, "pref_name": "DARUSENTAN", "inchikey": "FEJVSJIALLTFRP-LJQANCHMSA-N", "inchi": "InChI=1S/C22H22N2O6/c1-27-17-14-18(28-2)24-21(23-17)30-19(20(25)26)22(29-3,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1", "smiles": "COc1cc(OC)nc(O[C@H](C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1" }, { "compound_id": 2137819, "pref_name": "[2-({[((2S)-1-{[5-(4-FLUOROPHENYL)-2-METHYL-1,3-THIAZOL-4-YL]CARBONYL}-2-PIPERIDINYL)METHYL]AMINO}CARBONYL)-6-HYDROXYPHENYL]ACETIC ACID", "inchikey": "LWRGCHXTGKBZKE-SFHVURJKSA-N", "inchi": "InChI=1S/C26H26FN3O5S/c1-15-29-23(24(36-15)16-8-10-17(27)11-9-16)26(35)30-12-3-2-5-18(30)14-28-25(34)19-6-4-7-21(31)20(19)13-22(32)33/h4,6-11,18,31H,2-3,5,12-14H2,1H3,(H,28,34)(H,32,33)/t18-/m0/s1", "smiles": "Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c2cccc(O)c2CC(=O)O)c(-c2ccc(F)cc2)s1" }, { "compound_id": 2323651, "pref_name": "ACECLIDINE", "inchikey": "WRJPSSPFHGNBMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15NO2/c1-7(11)12-9-6-10-4-2-8(9)3-5-10/h8-9H,2-6H2,1H3", "smiles": "CC(=O)OC1CN2CCC1CC2" }, { "compound_id": 2320760, "pref_name": "VILAPRISAN", "inchikey": "JUFWQQVHQFDUOD-ANRPBIDPSA-N", "inchi": "InChI=1S/C27H29F5O4S/c1-24-14-21(15-3-7-18(8-4-15)37(2,35)36)23-19-10-6-17(33)13-16(19)5-9-20(23)22(24)11-12-25(24,34)26(28,29)27(30,31)32/h3-4,7-8,13,20-22,34H,5-6,9-12,14H2,1-2H3/t20-,21+,22-,24-,25-/m0/s1", "smiles": "C[C@]12C[C@H](c3ccc(S(C)(=O)=O)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F" }, { "compound_id": 2323941, "pref_name": "SODIUM PHENYLBUTYRATE", "inchikey": "VPZRWNZGLKXFOE-UHFFFAOYSA-M", "inchi": "InChI=1S/C10H12O2.Na/c11-10(12)8-4-7-9-5-2-1-3-6-9;/h1-3,5-6H,4,7-8H2,(H,11,12);/q;+1/p-1", "smiles": "O=C([O-])CCCc1ccccc1.[Na+]" }, { "compound_id": 2124717, "pref_name": "NADOLOL", "inchikey": "VWPOSFSPZNDTMJ-UCWKZMIHSA-N", "inchi": "InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12?,14-,15+/m1/s1", "smiles": "CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2" }, { "compound_id": 2123374, "pref_name": "CEFUROXIME SODIUM", "inchikey": "URDOHUPGIOGTKV-JTBFTWTJSA-M", "inchi": "InChI=1S/C16H16N4O8S.Na/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20;/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24);/q;+1/p-1/b19-9-;/t10-,14-;/m1./s1", "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@H]12)c1ccco1.[Na+]" }, { "compound_id": 2128447, "pref_name": "THIAMINE", "inchikey": "MYVIATVLJGTBFV-UHFFFAOYSA-M", "inchi": "InChI=1S/C12H17N4OS.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1", "smiles": "Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.[Cl-]" }, { "compound_id": 2138071, "pref_name": "(R)-1-(4-(4-FLUORO-2-METHYL-1H-INDOL-5-YLOXY)-5-METHYLPYRROLO[1,2-F][1,2,4]TRIAZIN-6-YLOXY)PROPAN-2-YL HYDROGEN SULFATE", "inchikey": "QPCFTEORHPYSBL-LLVKDONJSA-N", "inchi": "InChI=1S/C19H19FN4O6S/c1-10-6-13-14(23-10)4-5-15(17(13)20)29-19-18-12(3)16(7-24(18)22-9-21-19)28-8-11(2)30-31(25,26)27/h4-7,9,11,23H,8H2,1-3H3,(H,25,26,27)/t11-/m1/s1", "smiles": "Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OS(=O)(=O)O)c(C)c34)ccc2[nH]1" }, { "compound_id": 2138365, "pref_name": "DESCLADINOSYL-6-O-METHYLERYTHROMYCIN", "inchikey": "QTLYNHBYTKOXTE-FNAMOMDESA-N", "inchi": "InChI=1S/C30H55NO10/c1-12-21-30(8,37)25(35)17(4)22(32)15(2)14-29(7,38-11)26(18(5)23(33)19(6)27(36)40-21)41-28-24(34)20(31(9)10)13-16(3)39-28/h15-21,23-26,28,33-35,37H,12-14H2,1-11H3/t15-,16-,17+,18+,19-,20+,21-,23+,24-,25-,26-,28+,29-,30-/m1/s1", "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O" }, { "compound_id": 2324175, "pref_name": "MECLOFENAMIC ACID", "inchikey": "SBDNJUWAMKYJOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)", "smiles": "Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl" }, { "compound_id": 2124928, "pref_name": "PENICILLIN G PROCAINE", "inchikey": "KZDCMKVLEYCGQX-UDPGNSCCSA-N", "inchi": "InChI=1S/C16H18N2O4S.C13H20N2O2.H2O/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);5-8H,3-4,9-10,14H2,1-2H3;1H2/t11-,12+,14-;;/m1../s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.CCN(CC)CCOC(=O)c1ccc(N)cc1.O" }, { "compound_id": 2318798, "pref_name": "CARBENICILLIN PHENYL SODIUM", "inchikey": "JXSBZDNBNJTHBJ-JPZUGYNPSA-M", "inchi": "InChI=1S/C23H22N2O6S.Na/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14;/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29);/q;+1/p-1/t15?,16-,17+,20-;/m1./s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+]" }, { "compound_id": 2123346, "pref_name": "CEFAMANDOLE NAFATE", "inchikey": "ICZOIXFFVKYXOM-YCLOEFEOSA-M", "inchi": "InChI=1S/C19H18N6O6S2.Na/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10;/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30);/q;+1/p-1/t12-,14-,17-;/m1./s1", "smiles": "Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](OC=O)c3ccccc3)[C@H]2SC1.[Na+]" }, { "compound_id": 2125631, "pref_name": "ZOLMITRIPTAN", "inchikey": "ULSDMUVEXKOYBU-ZDUSSCGKSA-N", "inchi": "InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1", "smiles": "CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12" }, { "compound_id": 2127547, "pref_name": "NIMESULIDE", "inchikey": "HYWYRSMBCFDLJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3", "smiles": "CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1" }, { "compound_id": 2138074, "pref_name": "PYRUVIC ACID HYDRAZINE", "inchikey": "ZGGPNDKKJIWQJU-IZZDOVSWSA-N", "inchi": "InChI=1S/C9H9N3O3/c1-6(9(14)15)11-12-8(13)7-2-4-10-5-3-7/h2-5H,1H3,(H,12,13)(H,14,15)/b11-6+", "smiles": "C/C(=N\\NC(=O)c1ccncc1)C(=O)O" }, { "compound_id": 2123348, "pref_name": "CEFDINIR", "inchikey": "RTXOFQZKPXMALH-GHXIOONMSA-N", "inchi": "InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1", "smiles": "C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\\O)c3csc(N)n3)[C@H]2SC1" }, { "compound_id": 2125902, "pref_name": "AZITHROMYCIN MONOHYDRATE", "inchikey": "HQUPLSLYZHKKQT-WVVFQGGUSA-N", "inchi": "InChI=1S/C38H72N2O12.H2O/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28;/h20-33,35,41-43,45-46H,15-19H2,1-14H3;1H2/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-;/m1./s1", "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.O" }, { "compound_id": 2126378, "pref_name": "DAGLUTRIL", "inchikey": "FVWPYVZWVOLAOP-DQEYMECFSA-N", "inchi": "InChI=1S/C31H38N2O6/c1-2-39-29(37)24(15-10-13-22-11-4-3-5-12-22)31(19-8-9-20-31)30(38)32-25-18-17-23-14-6-7-16-26(23)33(28(25)36)21-27(34)35/h3-7,11-12,14,16,24-25H,2,8-10,13,15,17-21H2,1H3,(H,32,38)(H,34,35)/t24-,25-/m0/s1", "smiles": "CCOC(=O)[C@H](CCCc1ccccc1)C1(C(=O)N[C@H]2CCc3ccccc3N(CC(=O)O)C2=O)CCCC1" }, { "compound_id": 2128109, "pref_name": "S-3304", "inchikey": "YWCLDDLVLSQGSZ-JOCHJYFZSA-N", "inchi": "InChI=1S/C24H20N2O4S2/c1-16-6-8-17(9-7-16)10-11-19-12-13-23(31-19)32(29,30)26-22(24(27)28)14-18-15-25-21-5-3-2-4-20(18)21/h2-9,12-13,15,22,25-26H,14H2,1H3,(H,27,28)/t22-/m1/s1", "smiles": "Cc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1" }, { "compound_id": 2322299, "pref_name": "JNJ-27548547", "inchikey": "LIHIIWJRSSLKKX-YCTALCSSSA-N", "inchi": "InChI=1S/C62H98N4O11S2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-52(67)74-43-48(77-53(68)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)45-78-79-49-39-37-47(38-40-49)42-76-61(72)66-51-41-65-56-54(58(70)55(63)46(3)57(56)69)50(44-75-60(64)71)62(65,73-4)59(51)66/h37-40,48,50-51,59H,5-36,41-45,63H2,1-4H3,(H2,64,71)/t48?,50-,51+,59+,62-,66?/m1/s1", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCC(CSSc1ccc(COC(=O)N2[C@H]3CN4C5=C(C(=O)C(N)=C(C)C5=O)[C@@H](COC(N)=O)[C@@]4(OC)[C@H]32)cc1)OC(=O)CCCCCCCCCCCCCCCCC" }, { "compound_id": 2322212, "pref_name": "CARMEGLIPTIN", "inchikey": "GUYMHFIHHOEFOA-ZCPGHIKRSA-N", "inchi": "InChI=1S/C20H28FN3O3/c1-26-18-6-13-3-4-23-11-17(24-10-12(9-21)5-20(24)25)15(22)8-16(23)14(13)7-19(18)27-2/h6-7,12,15-17H,3-5,8-11,22H2,1-2H3/t12-,15+,16+,17+/m1/s1", "smiles": "COc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@@H](N3C[C@@H](CF)CC3=O)CN1CC2" }, { "compound_id": 2138260, "pref_name": "DESMETHYL-BMPN-BENZOIC ACID", "inchikey": "YTOXSWLGTVZLAU-SJNFCFLSSA-N", "inchi": "InChI=1S/C20H22N2O8/c1-9(7-21)10-4-11(6-12(5-10)20(2,3)8-22)18(28)30-19-15(25)13(23)14(24)16(29-19)17(26)27/h4-6,9,13-16,19,23-25H,1-3H3,(H,26,27)/t9?,13-,14-,15+,16-,19?/m0/s1", "smiles": "CC(C#N)c1cc(C(=O)OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(C(C)(C)C#N)c1" }, { "compound_id": 2321550, "pref_name": "YM-543", "inchikey": "AGJJCLBOHJQGFA-ZQGJOIPISA-N", "inchi": "InChI=1S/C23H24O6/c24-12-19-20(26)21(27)22(28)23(29-19)17-11-13(6-7-18(17)25)8-14-9-15-4-2-1-3-5-16(15)10-14/h1-7,9-11,19-28H,8,12H2/t19-,20-,21+,22-,23+/m1/s1", "smiles": "OC[C@H]1O[C@@H](c2cc(Cc3cc4cccccc-4c3)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O" }, { "compound_id": 2127758, "pref_name": "PF-00217830", "inchikey": "QGNOXTFZOLDODX-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H30N4O2/c31-24-12-10-21-11-13-25(28-26(21)27-24)32-19-4-3-14-29-15-17-30(18-16-29)23-9-5-7-20-6-1-2-8-22(20)23/h1-2,5-9,11,13H,3-4,10,12,14-19H2,(H,27,28,31)", "smiles": "O=C1CCc2ccc(OCCCCN3CCN(c4cccc5ccccc45)CC3)nc2N1" }, { "compound_id": 2127194, "pref_name": "LEVOSULPIRIDE", "inchikey": "BGRJTUBHPOOWDU-NSHDSACASA-N", "inchi": "InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)/t11-/m0/s1", "smiles": "CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC" }, { "compound_id": 2127476, "pref_name": "NALMEFENE", "inchikey": "WJBLNOPPDWQMCH-MBPVOVBZSA-N", "inchi": "InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2/t16-,19+,20+,21-/m1/s1", "smiles": "C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5" }, { "compound_id": 2320720, "pref_name": "IOFETAMINE HYDROCHLORIDE I 123", "inchikey": "AFLDFEASYWNJGX-FOHXBPHZSA-N", "inchi": "InChI=1S/C12H18IN.ClH/c1-9(2)14-10(3)8-11-4-6-12(13)7-5-11;/h4-7,9-10,14H,8H2,1-3H3;1H/i13-4;", "smiles": "CC(C)NC(C)Cc1ccc([123I])cc1.Cl" }, { "compound_id": 2127404, "pref_name": "MK-3577", "inchikey": "FYRJJCYFYLLOSC-LXFBAYGMSA-N", "inchi": "InChI=1S/C30H30ClFN2O3/c1-3-4-23(19-5-7-21(8-6-19)30(37)33-14-13-27(35)36)28(20-9-11-22(31)12-10-20)25-17-34-29-24(25)15-18(2)16-26(29)32/h5-12,15-17,23,28,34H,3-4,13-14H2,1-2H3,(H,33,37)(H,35,36)/t23-,28+/m1/s1", "smiles": "CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)[C@H](c1ccc(Cl)cc1)c1c[nH]c2c(F)cc(C)cc12" }, { "compound_id": 2125544, "pref_name": "TRIPTORELIN PAMOATE", "inchikey": "ZBVJFYPGLGEMIN-OYLNGHKZSA-N", "inchi": "InChI=1S/C64H82N18O13.C23H16O6/c1-34(2)23-46(56(88)75-45(13-7-21-69-64(66)67)63(95)82-22-8-14-52(82)62(94)72-31-53(65)85)76-58(90)48(25-36-28-70-42-11-5-3-9-40(36)42)78-57(89)47(24-35-15-17-39(84)18-16-35)77-61(93)51(32-83)81-59(91)49(26-37-29-71-43-12-6-4-10-41(37)43)79-60(92)50(27-38-30-68-33-73-38)80-55(87)44-19-20-54(86)74-44;24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h3-6,9-12,15-18,28-30,33-34,44-52,70-71,83-84H,7-8,13-14,19-27,31-32H2,1-2H3,(H2,65,85)(H,68,73)(H,72,94)(H,74,86)(H,75,88)(H,76,90)(H,77,93)(H,78,89)(H,79,92)(H,80,87)(H,81,91)(H4,66,67,69);1-10,24-25H,11H2,(H,26,27)(H,28,29)/t44-,45-,46-,47-,48+,49-,50-,51-,52-;/m0./s1", "smiles": "CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O" }, { "compound_id": 2321146, "pref_name": "METHENAMINE", "inchikey": "VKYKSIONXSXAKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2", "smiles": "C1N2CN3CN1CN(C2)C3" }, { "compound_id": 2324258, "pref_name": "OLOROFIM", "inchikey": "SUFPWYYDCOKDLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27FN6O2/c1-19-16-24(20-6-4-3-5-7-20)25(33(19)2)26(36)27(37)32-22-8-10-23(11-9-22)34-12-14-35(15-13-34)28-30-17-21(29)18-31-28/h3-11,16-18H,12-15H2,1-2H3,(H,32,37)", "smiles": "Cc1cc(-c2ccccc2)c(C(=O)C(=O)Nc2ccc(N3CCN(c4ncc(F)cn4)CC3)cc2)n1C" }, { "compound_id": 2126963, "pref_name": "ICLAPRIM", "inchikey": "HWJPWWYTGBZDEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)", "smiles": "COc1cc(Cc2cnc(N)nc2N)c2c(c1OC)OC(C1CC1)C=C2" }, { "compound_id": 2124779, "pref_name": "NITISINONE", "inchikey": "OUBCNLGXQFSTLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,12H,1-3H2", "smiles": "O=C1CCCC(=O)C1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]" }, { "compound_id": 2122833, "pref_name": "ACAMPROSATE CALCIUM", "inchikey": "BUVGWDNTAWHSKI-UHFFFAOYSA-L", "inchi": "InChI=1S/2C5H11NO4S.Ca/c2*1-5(7)6-3-2-4-11(8,9)10;/h2*2-4H2,1H3,(H,6,7)(H,8,9,10);/q;;+2/p-2", "smiles": "CC(=O)NCCCS(=O)(=O)[O-].CC(=O)NCCCS(=O)(=O)[O-].[Ca+2]" }, { "compound_id": 2137616, "pref_name": "4,6-DIMETHYL-2-HYDROXY PYRIMIDINE", "inchikey": "WHEQVHAIRSPYDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O/c1-4-3-5(2)8-6(9)7-4/h3H,1-2H3,(H,7,8,9)", "smiles": "Cc1cc(C)nc(O)n1" }, { "compound_id": 2127087, "pref_name": "JNJ-42165279", "inchikey": "YWGYNGCRVZLMCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17ClF2N4O3/c19-13-3-4-22-10-14(13)23-17(26)25-7-5-24(6-8-25)11-12-1-2-15-16(9-12)28-18(20,21)27-15/h1-4,9-10H,5-8,11H2,(H,23,26)", "smiles": "O=C(Nc1cnccc1Cl)N1CCN(Cc2ccc3c(c2)OC(F)(F)O3)CC1" }, { "compound_id": 2129993, "pref_name": "AMINOLEVULINIC ACID", "inchikey": "ZGXJTSGNIOSYLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)", "smiles": "NCC(=O)CCC(=O)O" }, { "compound_id": 2319779, "pref_name": "METHAQUALONE", "inchikey": "JEYCTXHKTXCGPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O/c1-11-7-3-6-10-15(11)18-12(2)17-14-9-5-4-8-13(14)16(18)19/h3-10H,1-2H3", "smiles": "Cc1ccccc1-n1c(C)nc2ccccc2c1=O" }, { "compound_id": 2126783, "pref_name": "FOXY-5", "inchikey": "WFZPJYYCTSHDJI-ATIWLJMLSA-N", "inchi": "InChI=1S/C26H42N6O12S2/c1-13(2)8-17(26(43)44)32-24(41)15(4-5-20(35)36)30-25(42)18(11-45)29-19(34)10-27-22(39)16(9-21(37)38)31-23(40)14(28-12-33)6-7-46-3/h12-18,45H,4-11H2,1-3H3,(H,27,39)(H,28,33)(H,29,34)(H,30,42)(H,31,40)(H,32,41)(H,35,36)(H,37,38)(H,43,44)/t14-,15-,16-,17-,18-/m0/s1", "smiles": "CSCC[C@H](NC=O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O" }, { "compound_id": 2324149, "pref_name": "ALVOCIDIB", "inchikey": "BIIVYFLTOXDAOV-YVEFUNNKSA-N", "inchi": "InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1", "smiles": "CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1" }, { "compound_id": 2126238, "pref_name": "CHOLINE", "inchikey": "OEYIOHPDSNJKLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1", "smiles": "C[N+](C)(C)CCO" }, { "compound_id": 2319680, "pref_name": "SULFABENZAMIDE", "inchikey": "PBCZLFBEBARBBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2O3S/c14-11-6-8-12(9-7-11)19(17,18)15-13(16)10-4-2-1-3-5-10/h1-9H,14H2,(H,15,16)", "smiles": "Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1" }, { "compound_id": 2123487, "pref_name": "CLINDAMYCIN HYDROCHLORIDE", "inchikey": "AUODDLQVRAJAJM-XJQDNNTCSA-N", "inchi": "InChI=1S/C18H33ClN2O5S.ClH/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4;/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25);1H/t9-,10+,11-,12+,13-,14+,15+,16+,18+;/m0./s1", "smiles": "CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1.Cl" }, { "compound_id": 2318928, "pref_name": "AMITIFADINE", "inchikey": "BSMNRYCSBFHEMQ-KCJUWKMLSA-N", "inchi": "InChI=1S/C11H11Cl2N/c12-9-2-1-7(3-10(9)13)11-4-8(11)5-14-6-11/h1-3,8,14H,4-6H2/t8-,11+/m1/s1", "smiles": "Clc1ccc([C@]23CNC[C@H]2C3)cc1Cl" }, { "compound_id": 2319132, "pref_name": "LUMINESPIB", "inchikey": "NDAZATDQFDPQBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H31N3O5/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31/h5-8,13-14,16,30-31H,4,9-12,15H2,1-3H3,(H,27,32)", "smiles": "CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1" }, { "compound_id": 2321680, "pref_name": "ISOPROPAMIDE", "inchikey": "JTPUMZTWMWIVPA-UHFFFAOYSA-O", "inchi": "InChI=1S/C23H32N2O/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26)/p+1", "smiles": "CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C" }, { "compound_id": 2123940, "pref_name": "ETIDOCAINE HYDROCHLORIDE", "inchikey": "LMWQQUMMGGIGJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28N2O.ClH/c1-6-12-19(8-3)15(7-2)17(20)18-16-13(4)10-9-11-14(16)5;/h9-11,15H,6-8,12H2,1-5H3,(H,18,20);1H", "smiles": "CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C.Cl" }, { "compound_id": 2318759, "pref_name": "ACOTIAMIDE HYDROCHLORIDE", "inchikey": "NPTDXIXCQCFGKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H30N4O5S.ClH.3H2O/c1-12(2)25(13(3)4)8-7-22-20(28)15-11-31-21(23-15)24-19(27)14-9-17(29-5)18(30-6)10-16(14)26;;;;/h9-13,26H,7-8H2,1-6H3,(H,22,28)(H,23,24,27);1H;3*1H2", "smiles": "COc1cc(O)c(C(=O)Nc2nc(C(=O)NCCN(C(C)C)C(C)C)cs2)cc1OC.Cl.O.O.O" }, { "compound_id": 2320227, "pref_name": "ACEFYLLINE PIPERAZINE", "inchikey": "HAAJFUJFGYCCPU-UHFFFAOYSA-N", "inchi": "InChI=1S/2C9H10N4O4.C4H10N2/c2*1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15;1-2-6-4-3-5-1/h2*4H,3H2,1-2H3,(H,14,15);5-6H,1-4H2", "smiles": "C1CNCCN1.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O" }, { "compound_id": 2127424, "pref_name": "MOLINDONE", "inchikey": "KLPWJLBORRMFGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N2O2/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18/h12,17H,3-10H2,1-2H3", "smiles": "CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2" }, { "compound_id": 2125603, "pref_name": "VIOMYCIN SULFATE", "inchikey": "AQONYROJHRNYQQ-QMAPKBLTSA-N", "inchi": "InChI=1S/C25H43N13O10.H2O4S/c26-3-1-2-10(27)4-16(41)32-12-6-30-23(47)18(11-5-17(42)37-24(28)36-11)38-20(44)13(7-31-25(29)48)33-21(45)14(8-39)35-22(46)15(9-40)34-19(12)43;1-5(2,3)4/h7,10-12,14-15,17-18,39-40,42H,1-6,8-9,26-27H2,(H,30,47)(H,32,41)(H,33,45)(H,34,43)(H,35,46)(H,38,44)(H3,28,36,37)(H3,29,31,48);(H2,1,2,3,4)/b13-7-;/t10-,11+,12-,14-,15-,17-,18-;/m0./s1", "smiles": "NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O.O=S(=O)(O)O" }, { "compound_id": 2322318, "pref_name": "PIPEMIDIC ACID", "inchikey": "JOHZPMXAZQZXHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N5O3/c1-2-18-8-10(13(21)22)11(20)9-7-16-14(17-12(9)18)19-5-3-15-4-6-19/h7-8,15H,2-6H2,1H3,(H,21,22)", "smiles": "CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21" }, { "compound_id": 2319993, "pref_name": "BMS-813160", "inchikey": "CMVHFGNTABZQJU-HCXYKTFWSA-N", "inchi": "InChI=1S/C25H40N8O2/c1-15(34)28-18-12-16(30-25(5,6)7)8-9-19(18)32-11-10-17(22(32)35)29-23-27-14-26-21-13-20(24(2,3)4)31-33(21)23/h13-14,16-19,30H,8-12H2,1-7H3,(H,28,34)(H,26,27,29)/t16-,17+,18-,19+/m1/s1", "smiles": "CC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3cc(C(C)(C)C)nn23)C1=O" }, { "compound_id": 2319671, "pref_name": "TECALCET HYDROCHLORIDE", "inchikey": "YJXUXANREVNZLH-PFEQFJNWSA-N", "inchi": "InChI=1S/C18H22ClNO.ClH/c1-14(16-8-5-10-17(13-16)21-2)20-12-6-9-15-7-3-4-11-18(15)19;/h3-5,7-8,10-11,13-14,20H,6,9,12H2,1-2H3;1H/t14-;/m1./s1", "smiles": "COc1cccc([C@@H](C)NCCCc2ccccc2Cl)c1.Cl" }, { "compound_id": 2125677, "pref_name": "ACEBUTOLOL", "inchikey": "GOEMGAFJFRBGGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)", "smiles": "CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1" }, { "compound_id": 2319700, "pref_name": "ANTRAFENINE", "inchikey": "NWGGKKGAFZIVBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H26F6N4O2/c31-29(32,33)20-4-3-5-22(18-20)40-14-12-39(13-15-40)16-17-42-28(41)24-6-1-2-7-25(24)38-26-10-11-37-27-19-21(30(34,35)36)8-9-23(26)27/h1-11,18-19H,12-17H2,(H,37,38)", "smiles": "O=C(OCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1Nc1ccnc2cc(C(F)(F)F)ccc12" }, { "compound_id": 2138289, "pref_name": "CHLOROACETALDEHYDE", "inchikey": "QSKPIOLLBIHNAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3ClO/c3-1-2-4/h2H,1H2", "smiles": "O=CCCl" }, { "compound_id": 2124337, "pref_name": "IODAMIDE MEGLUMINE", "inchikey": "UYIPQECISAQMIU-WZTVWXICSA-N", "inchi": "InChI=1S/C12H11I3N2O4.C7H17NO5/c1-4(18)16-3-6-8(13)7(12(20)21)10(15)11(9(6)14)17-5(2)19;1-8-2-4(10)6(12)7(13)5(11)3-9/h3H2,1-2H3,(H,16,18)(H,17,19)(H,20,21);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1", "smiles": "CC(=O)NCc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO" }, { "compound_id": 2324021, "pref_name": "DOXYCYCLINE ANHYDROUS", "inchikey": "JBIWCJUYHHGXTC-AKNGSSGZSA-N", "inchi": "InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1", "smiles": "C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21" }, { "compound_id": 2322142, "pref_name": "DITHIAZANINE IODIDE", "inchikey": "MNQDKWZEUULFPX-UHFFFAOYSA-M", "inchi": "InChI=1S/C23H23N2S2.HI/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1", "smiles": "CCN1/C(=C/C=C/C=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]" }, { "compound_id": 2320774, "pref_name": "ZIMELDINE HYDROCHLORIDE", "inchikey": "GELMUARXROJGSO-LFMIJCLESA-N", "inchi": "InChI=1S/C16H17BrN2.ClH/c1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13;/h3-10,12H,11H2,1-2H3;1H/b16-9-;", "smiles": "CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1.Cl" }, { "compound_id": 2126510, "pref_name": "DOVITINIB", "inchikey": "PIQCTGMSNWUMAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29)", "smiles": "CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1" }, { "compound_id": 2125570, "pref_name": "VALACYCLOVIR HYDROCHLORIDE", "inchikey": "ZCDDBUOENGJMLV-QRPNPIFTSA-N", "inchi": "InChI=1S/C13H20N6O4.ClH/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20;/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20);1H/t8-;/m0./s1", "smiles": "CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21.Cl" }, { "compound_id": 2124241, "pref_name": "IBUPROFEN SODIUM", "inchikey": "VTGPMVCGAVZLQI-UHFFFAOYSA-M", "inchi": "InChI=1S/C13H18O2.Na.2H2O/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;;;/h4-7,9-10H,8H2,1-3H3,(H,14,15);;2*1H2/q;+1;;/p-1", "smiles": "CC(C)Cc1ccc(C(C)C(=O)[O-])cc1.O.O.[Na+]" }, { "compound_id": 2319039, "pref_name": "PHENMETRAZINE", "inchikey": "OOBHFESNSZDWIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3", "smiles": "CC1NCCOC1c1ccccc1" }, { "compound_id": 2137736, "pref_name": "GAMMA-LACTONE METABOLITE", "inchikey": "LJPUGFHLKGTXEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H31N5O3/c27-18(17-16-21(19(28)29-17)6-1-2-7-21)22-8-3-4-11-25-12-14-26(15-13-25)20-23-9-5-10-24-20/h5,9-10,17H,1-4,6-8,11-16H2,(H,22,27)", "smiles": "O=C(NCCCCN1CCN(c2ncccn2)CC1)C1CC2(CCCC2)C(=O)O1" }, { "compound_id": 2319529, "pref_name": "SELGANTOLIMOD", "inchikey": "HTCJUBZBSJQWBW-AWEZNQCLSA-N", "inchi": "InChI=1S/C14H20FN5O/c1-3-4-5-14(2,8-21)20-12-11-10(18-13(16)19-12)6-9(15)7-17-11/h6-7,21H,3-5,8H2,1-2H3,(H3,16,18,19,20)/t14-/m0/s1", "smiles": "CCCC[C@@](C)(CO)Nc1nc(N)nc2cc(F)cnc12" }, { "compound_id": 2319148, "pref_name": "AZD-5991", "inchikey": "KBQCEQAXHPIRTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H34ClN5O3S2/c1-20-31-29(38-40(20)3)19-45-17-22-15-23(41(4)37-22)18-46-24-14-21-8-5-6-9-25(21)30(16-24)44-13-7-10-26-27-11-12-28(36)32(31)33(27)39(2)34(26)35(42)43/h5-6,8-9,11-12,14-16H,7,10,13,17-19H2,1-4H3,(H,42,43)", "smiles": "Cc1c2c(nn1C)CSCc1cc(n(C)n1)CSc1cc(c3ccccc3c1)OCCCc1c(C(=O)O)n(C)c3c-2c(Cl)ccc13" }, { "compound_id": 2124391, "pref_name": "ITRACONAZOLE", "inchikey": "VHVPQPYKVGDNFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3", "smiles": "CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O" }, { "compound_id": 2138358, "pref_name": "16 BETA-HYDROXYL ETHINYL ESTRADIOL", "inchikey": "VSODIPLKPBLGCC-MILMJNAHSA-N", "inchi": "InChI=1S/C20H24O3/c1-3-20(23)18(22)11-17-16-6-4-12-10-13(21)5-7-14(12)15(16)8-9-19(17,20)2/h1,5,7,10,15-18,21-23H,4,6,8-9,11H2,2H3/t15-,16-,17+,18+,19+,20+/m1/s1", "smiles": "C#C[C@]1(O)[C@@H](O)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C" }, { "compound_id": 2320300, "pref_name": "ROVATIRELIN", "inchikey": "WTXWDXWZGJGIHV-URBCHYCLSA-N", "inchi": "InChI=1S/C16H22N4O4S/c1-9-4-3-5-20(9)15(22)12(6-11-7-25-8-17-11)18-14(21)13-10(2)24-16(23)19-13/h7-10,12-13H,3-6H2,1-2H3,(H,18,21)(H,19,23)/t9-,10+,12+,13+/m1/s1", "smiles": "C[C@@H]1OC(=O)N[C@@H]1C(=O)N[C@@H](Cc1cscn1)C(=O)N1CCC[C@H]1C" }, { "compound_id": 2138225, "pref_name": "REDUCED O-DESMETHYL-3-HYDROXYNABUMETONE", "inchikey": "VURKJRPIIZIBLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16O3/c1-9(15)14(17)7-10-2-3-12-8-13(16)5-4-11(12)6-10/h2-6,8-9,14-17H,7H2,1H3", "smiles": "CC(O)C(O)Cc1ccc2cc(O)ccc2c1" }, { "compound_id": 2124777, "pref_name": "NISOLDIPINE", "inchikey": "VKQFCGNPDRICFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3", "smiles": "COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]" }, { "compound_id": 2128091, "pref_name": "ROSUVASTATIN", "inchikey": "BPRHUIZQVSMCRT-VEUZHWNKSA-N", "inchi": "InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17-/m1/s1", "smiles": "CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O" }, { "compound_id": 2324707, "pref_name": "AZD4205", "inchikey": "CVCVOSPZEVINRM-MRXNPFEDSA-N", "inchi": "InChI=1S/C25H31N9O2/c1-16(34-12-10-32(2)11-13-34)23(35)28-20-7-5-6-17-18(14-27-22(17)20)19-8-9-26-25(29-19)30-21-15-33(3)31-24(21)36-4/h5-9,14-16,27H,10-13H2,1-4H3,(H,28,35)(H,26,29,30)/t16-/m1/s1", "smiles": "COc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)CC4)cccc23)n1" }, { "compound_id": 2125043, "pref_name": "PRAZEPAM", "inchikey": "MWQCHHACWWAQLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17ClN2O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)21-11-18(23)22(17)12-13-6-7-13/h1-5,8-10,13H,6-7,11-12H2", "smiles": "O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1" }, { "compound_id": 2324754, "pref_name": "HYDROXYNORKETAMINE, (2R,6R)", "inchikey": "CFBVGSWSOJBYGC-ZYHUDNBSSA-N", "inchi": "InChI=1S/C12H14ClNO2/c13-9-5-2-1-4-8(9)12(14)7-3-6-10(15)11(12)16/h1-2,4-5,10,15H,3,6-7,14H2/t10-,12-/m1/s1", "smiles": "N[C@@]1(c2ccccc2Cl)CCC[C@@H](O)C1=O" }, { "compound_id": 2319699, "pref_name": "ZD-4190", "inchikey": "YBTGTVGEKMZEQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16BrFN6O2/c1-28-17-9-13-16(10-18(17)29-7-6-27-5-4-24-26-27)22-11-23-19(13)25-15-3-2-12(20)8-14(15)21/h2-5,8-11H,6-7H2,1H3,(H,22,23,25)", "smiles": "COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCn1ccnn1" }, { "compound_id": 2321806, "pref_name": "GSK-1292263", "inchikey": "AYJRTVVIBJSSKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N4O4S/c1-16(2)22-25-23(31-26-22)27-12-10-17(11-13-27)15-30-19-6-9-21(24-14-19)18-4-7-20(8-5-18)32(3,28)29/h4-9,14,16-17H,10-13,15H2,1-3H3", "smiles": "CC(C)c1noc(N2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)nc3)CC2)n1" }, { "compound_id": 2319405, "pref_name": "PHENINDAMINE", "inchikey": "ISFHAYSTHMVOJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N/c1-20-12-11-16-15-9-5-6-10-17(15)19(18(16)13-20)14-7-3-2-4-8-14/h2-10,19H,11-13H2,1H3", "smiles": "CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12" }, { "compound_id": 2129367, "pref_name": "IODOFILTIC ACID I 123", "inchikey": "NPCIWINHUDIWAV-NSYCNWAXSA-N", "inchi": "InChI=1S/C22H35IO2/c1-19(18-22(24)25)12-10-8-6-4-2-3-5-7-9-11-13-20-14-16-21(23)17-15-20/h14-17,19H,2-13,18H2,1H3,(H,24,25)/i23-4", "smiles": "CC(CCCCCCCCCCCCc1ccc([123I])cc1)CC(=O)O" }, { "compound_id": 2321041, "pref_name": "SODIUM PROPIONATE", "inchikey": "HOAUAOBUGFYWMK-UHFFFAOYSA-M", "inchi": "InChI=1S/C3H6O2.Na.H2O/c1-2-3(4)5;;/h2H2,1H3,(H,4,5);;1H2/q;+1;/p-1", "smiles": "CCC(=O)[O-].O.[Na+]" }, { "compound_id": 2137800, "pref_name": "BENZOPHENONE", "inchikey": "RWCCWEUUXYIKHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H", "smiles": "O=C(c1ccccc1)c1ccccc1" }, { "compound_id": 2322045, "pref_name": "FOSFOCREATINE", "inchikey": "DRBBFCLWYRJSJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)", "smiles": "CN(CC(=O)O)C(=N)NP(=O)(O)O" }, { "compound_id": 2124246, "pref_name": "IDARUBICIN HYDROCHLORIDE", "inchikey": "JVHPTYWUBOQMBP-RVFAQHLVSA-N", "inchi": "InChI=1S/C26H27NO9.ClH/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31;/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3;1H/t10-,15-,16-,17-,21+,26-;/m0./s1", "smiles": "CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O.Cl" }, { "compound_id": 2324287, "pref_name": "SENICAPOC", "inchikey": "SCTZUZTYRMOMKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15F2NO/c21-17-10-6-15(7-11-17)20(19(23)24,14-4-2-1-3-5-14)16-8-12-18(22)13-9-16/h1-13H,(H2,23,24)", "smiles": "NC(=O)C(c1ccccc1)(c1ccc(F)cc1)c1ccc(F)cc1" }, { "compound_id": 2319811, "pref_name": "GSK189254", "inchikey": "WROHEWWOCPRMIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25N3O2/c1-22-21(25)17-6-8-20(23-14-17)26-19-7-5-15-9-11-24(18-3-2-4-18)12-10-16(15)13-19/h5-8,13-14,18H,2-4,9-12H2,1H3,(H,22,25)", "smiles": "CNC(=O)c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1" }, { "compound_id": 2126100, "pref_name": "BUTORPHANOL", "inchikey": "IFKLAQQSCNILHL-QHAWAJNXSA-N", "inchi": "InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,20+,21-/m1/s1", "smiles": "Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3" }, { "compound_id": 2126266, "pref_name": "CISATRACURIUM", "inchikey": "YXSLJKQTIDHPOT-LJCJQEJUSA-N", "inchi": "InChI=1S/C53H72N2O12/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2/t42-,43-,54-,55-/m1/s1", "smiles": "COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC" }, { "compound_id": 2319615, "pref_name": "BAMETHAN", "inchikey": "RDUHXGIIUDVSHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19NO2/c1-2-3-8-13-9-12(15)10-4-6-11(14)7-5-10/h4-7,12-15H,2-3,8-9H2,1H3", "smiles": "CCCCNCC(O)c1ccc(O)cc1" }, { "compound_id": 2124251, "pref_name": "IFOSFAMIDE", "inchikey": "HOMGKSMUEGBAAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)", "smiles": "O=P1(NCCCl)OCCCN1CCCl" }, { "compound_id": 2126371, "pref_name": "CYTOCHLOR", "inchikey": "NGGRGTWYSXYVDK-RRKCRQDMSA-N", "inchi": "InChI=1S/C9H12ClN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)/t5-,6+,7+/m0/s1", "smiles": "Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Cl" }, { "compound_id": 2133393, "pref_name": "IODIDE", "inchikey": "XMBWDFGMSWQBCA-UHFFFAOYSA-N", "inchi": "InChI=1S/HI/h1H", "smiles": "I" }, { "compound_id": 2123013, "pref_name": "AMPHETAMINE SULFATE", "inchikey": "SOFQDLYSFOWTJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N.H2O4S/c1-8(10)7-9-5-3-2-4-6-9;1-5(2,3)4/h2-6,8H,7,10H2,1H3;(H2,1,2,3,4)", "smiles": "CC(N)Cc1ccccc1.O=S(=O)(O)O" }, { "compound_id": 2321973, "pref_name": "OXYBATE", "inchikey": "SJZRECIVHVDYJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)", "smiles": "O=C(O)CCCO" }, { "compound_id": 2320302, "pref_name": "SECLIDEMSTAT", "inchikey": "MVSQDUZRRVBYLA-HYARGMPZSA-N", "inchi": "InChI=1S/C20H23ClN4O4S/c1-14(18-13-16(21)6-7-19(18)26)22-23-20(27)15-4-3-5-17(12-15)30(28,29)25-10-8-24(2)9-11-25/h3-7,12-13,26H,8-11H2,1-2H3,(H,23,27)/b22-14+", "smiles": "C/C(=N\\NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1cc(Cl)ccc1O" }, { "compound_id": 2322198, "pref_name": "PAFOLACIANINE", "inchikey": "PDXNSXLPXJFETD-DYVQZXGMSA-N", "inchi": "InChI=1S/C61H67N9O17S4/c1-60(2)46-33-44(90(81,82)83)22-24-49(46)69(28-5-7-30-88(75,76)77)51(60)26-16-38-10-9-11-39(17-27-52-61(3,4)47-34-45(91(84,85)86)23-25-50(47)70(52)29-6-8-31-89(78,79)80)54(38)87-43-20-12-37(13-21-43)32-48(58(73)74)66-56(71)40-14-18-41(19-15-40)63-35-42-36-64-55-53(65-42)57(72)68-59(62)67-55/h12-27,33-34,36,48H,5-11,28-32,35H2,1-4H3,(H9-,62,63,64,66,67,68,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86)/t48-/m0/s1", "smiles": "CC1(C)C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)[O-])cc21" }, { "compound_id": 2324461, "pref_name": "CEPHALOSPORIN", "inchikey": "JGKXEMYIHDYWCZ-JFUSQASVSA-N", "inchi": "InChI=1S/C15H21N3O7S/c1-7-6-26-12(18-10(7)14(22)23)11(15(24)25)17-9(19)5-3-2-4-8(16)13(20)21/h8,11-12H,1-6,16H2,(H,17,19)(H,20,21)(H,22,23)(H,24,25)/t8-,11+,12-/m1/s1", "smiles": "C=C1CS[C@H]([C@H](NC(=O)CCCC[C@@H](N)C(=O)O)C(=O)O)N=C1C(=O)O" }, { "compound_id": 2137625, "pref_name": "OLANZAPINE_10-N-GLUCURONIDE METABOLITE", "inchikey": "YFKYIRHIYFAJLP-MSLBUUDASA-N", "inchi": "InChI=1S/C23H28N4O7S/c1-12-11-13-20(26-9-7-25(2)8-10-26)24-14-5-3-4-6-15(14)27(21(13)35-12)34-23-18(30)16(28)17(29)19(33-23)22(31)32/h3-6,11,16-19,23,28-30H,7-10H2,1-2H3,(H,31,32)/t16-,17-,18+,19-,23?/m0/s1", "smiles": "Cc1cc2c(s1)N(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1N=C2N1CCN(C)CC1" }, { "compound_id": 2319912, "pref_name": "CARICOTAMIDE", "inchikey": "WEJRSYKFMCUCRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N3O2/c9-7(12)5-11-3-1-2-6(4-11)8(10)13/h1,3-4H,2,5H2,(H2,9,12)(H2,10,13)", "smiles": "NC(=O)CN1C=CCC(C(N)=O)=C1" }, { "compound_id": 2127865, "pref_name": "PLECONARIL", "inchikey": "KQOXLKOJHVFTRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3", "smiles": "Cc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1" }, { "compound_id": 2128327, "pref_name": "TAK-448", "inchikey": "MWXWMWSUUYXMRA-GRKBUMBKSA-N", "inchi": "InChI=1S/C58H80N16O14/c1-30(2)22-42(51(82)66-40(16-11-21-63-57(61)62-5)50(81)67-41(49(60)80)25-35-28-64-39-15-10-9-14-38(35)39)70-58(88)73-72-53(84)43(23-33-12-7-6-8-13-33)69-55(86)48(31(3)75)71-52(83)44(27-47(59)79)68-54(85)46-26-37(78)29-74(46)56(87)45(65-32(4)76)24-34-17-19-36(77)20-18-34/h6-10,12-15,17-20,28,30-31,37,40-46,48,64,75,77-78H,11,16,21-27,29H2,1-5H3,(H2,59,79)(H2,60,80)(H,65,76)(H,66,82)(H,67,81)(H,68,85)(H,69,86)(H,71,83)(H,72,84)(H3,61,62,63)(H2,70,73,88)/t31-,37-,40+,41+,42+,43+,44+,45-,46+,48+/m1/s1", "smiles": "CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O" }, { "compound_id": 2126685, "pref_name": "FAVIPIRAVIR", "inchikey": "ZCGNOVWYSGBHAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11)", "smiles": "NC(=O)c1nc(F)cnc1O" }, { "compound_id": 2324449, "pref_name": "CLN-081", "inchikey": "MKCYPWYURWOKST-INIZCTEOSA-N", "inchi": "InChI=1S/C23H20N6O/c1-3-18(30)28-16-8-13(2)21-19(15-9-14-6-4-5-7-17(14)25-10-15)20-22(24)26-12-27-23(20)29(21)11-16/h3-10,12,16H,1,11H2,2H3,(H,28,30)(H2,24,26,27)/t16-/m0/s1", "smiles": "C=CC(=O)N[C@H]1C=C(C)c2c(-c3cnc4ccccc4c3)c3c(N)ncnc3n2C1" }, { "compound_id": 2322057, "pref_name": "IFENPRODIL", "inchikey": "UYNVMODNBIQBMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3", "smiles": "CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1" }, { "compound_id": 2323703, "pref_name": "FLINDOKALNER", "inchikey": "ULYONBAOIMCNEH-HNNXBMFYSA-N", "inchi": "InChI=1S/C16H10ClF4NO2/c1-24-13-5-3-9(17)7-11(13)15(18)10-4-2-8(16(19,20)21)6-12(10)22-14(15)23/h2-7H,1H3,(H,22,23)/t15-/m0/s1", "smiles": "COc1ccc(Cl)cc1[C@]1(F)C(=O)Nc2cc(C(F)(F)F)ccc21" }, { "compound_id": 2128078, "pref_name": "ROLAPITANT", "inchikey": "FIVSJYGQAIEMOC-ZGNKEGEESA-N", "inchi": "InChI=1S/C25H26F6N2O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34)/t16-,22-,23-/m1/s1", "smiles": "C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1" }, { "compound_id": 2323935, "pref_name": "TROPIFEXOR", "inchikey": "VYLOOGHLKSNNEK-PIIMJCKOSA-N", "inchi": "InChI=1S/C29H25F4N3O5S/c30-21-9-15(27(37)38)10-23-25(21)34-28(42-23)36-16-7-8-17(36)12-18(11-16)39-13-20-24(35-41-26(20)14-5-6-14)19-3-1-2-4-22(19)40-29(31,32)33/h1-4,9-10,14,16-18H,5-8,11-13H2,(H,37,38)/t16-,17+,18+", "smiles": "O=C(O)c1cc(F)c2nc(N3[C@H]4CC[C@@H]3C[C@H](OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1" }, { "compound_id": 2125349, "pref_name": "TAFAMIDIS MEGLUMINE", "inchikey": "DQJDBUPLRMRBAB-WZTVWXICSA-N", "inchi": "InChI=1S/C14H7Cl2NO3.C7H17NO5/c15-9-3-8(4-10(16)6-9)13-17-11-2-1-7(14(18)19)5-12(11)20-13;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-6H,(H,18,19);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1", "smiles": "CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1" }, { "compound_id": 2126083, "pref_name": "BROMPERIDOL", "inchikey": "RKLNONIVDFXQRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23BrFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2", "smiles": "O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1" }, { "compound_id": 2321041, "pref_name": "SODIUM PROPIONATE", "inchikey": "JXKPEJDQGNYQSM-UHFFFAOYSA-M", "inchi": "InChI=1S/C3H6O2.Na/c1-2-3(4)5;/h2H2,1H3,(H,4,5);/q;+1/p-1", "smiles": "CCC(=O)[O-].[Na+]" }, { "compound_id": 2319287, "pref_name": "MAGNESIUM LACTATE", "inchikey": "OVGXLJDWSLQDRT-UHFFFAOYSA-L", "inchi": "InChI=1S/2C3H6O3.Mg/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);/q;;+2/p-2", "smiles": "CC(O)C(=O)[O-].CC(O)C(=O)[O-].[Mg+2]" }, { "compound_id": 2123001, "pref_name": "AMMONIUM CHLORIDE", "inchikey": "NLXLAEXVIDQMFP-UHFFFAOYSA-N", "inchi": "InChI=1S/ClH.H3N/h1H;1H3", "smiles": "Cl.N" }, { "compound_id": 2320844, "pref_name": "CHOLINE SALICYLATE", "inchikey": "UDKCHVLMFQVBAA-UHFFFAOYSA-M", "inchi": "InChI=1S/C7H6O3.C5H14NO/c8-6-4-2-1-3-5(6)7(9)10;1-6(2,3)4-5-7/h1-4,8H,(H,9,10);7H,4-5H2,1-3H3/q;+1/p-1", "smiles": "C[N+](C)(C)CCO.O=C([O-])c1ccccc1O" }, { "compound_id": 2125562, "pref_name": "UREA", "inchikey": "XSQUKJJJFZCRTK-UHFFFAOYSA-N", "inchi": "InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)", "smiles": "NC(N)=O" }, { "compound_id": 2322282, "pref_name": "TARLOXOTINIB", "inchikey": "MUJMYVFVAWFUJL-SNAWJCMRSA-O", "inchi": "InChI=1S/C24H23BrClN9O3/c1-33-14-30-24(34(37)38)20(33)12-35(2,3)8-4-5-22(36)32-21-10-16-19(11-27-21)28-13-29-23(16)31-15-6-7-18(26)17(25)9-15/h4-7,9-11,13-14H,8,12H2,1-3H3,(H-,27,28,29,31,32,36)/p+1/b5-4+", "smiles": "Cn1cnc([N+](=O)[O-])c1C[N+](C)(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(Cl)c(Br)c3)ncnc2cn1" }, { "compound_id": 2126851, "pref_name": "GLASDEGIB", "inchikey": "SFNSLLSYNZWZQG-VQIMIIECSA-N", "inchi": "InChI=1S/C21H22N6O/c1-27-11-10-16(24-21(28)23-15-8-6-14(13-22)7-9-15)12-19(27)20-25-17-4-2-3-5-18(17)26-20/h2-9,16,19H,10-12H2,1H3,(H,25,26)(H2,23,24,28)/t16-,19-/m1/s1", "smiles": "CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1" }, { "compound_id": 2318929, "pref_name": "DIAMTHAZOLE", "inchikey": "WGMYEOIMVYADRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23N3OS/c1-5-18(6-2)9-10-19-12-7-8-13-14(11-12)20-15(16-13)17(3)4/h7-8,11H,5-6,9-10H2,1-4H3", "smiles": "CCN(CC)CCOc1ccc2nc(N(C)C)sc2c1" }, { "compound_id": 2319347, "pref_name": "MEPARFYNOL", "inchikey": "QXLPXWSKPNOQLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O/c1-4-6(3,7)5-2/h1,7H,5H2,2-3H3", "smiles": "C#CC(C)(O)CC" }, { "compound_id": 2126996, "pref_name": "IMIPENEM", "inchikey": "GSOSVVULSKVSLQ-JJVRHELESA-N", "inchi": "InChI=1S/C12H17N3O4S.H2O/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17;/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19);1H2/t6-,7-,9-;/m1./s1", "smiles": "C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12.O" }, { "compound_id": 2127145, "pref_name": "LAROMUSTINE", "inchikey": "PVCULFYROUOVGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14ClN3O5S2/c1-8-6(11)10(17(3,14)15)9(5-4-7)16(2,12)13/h4-5H2,1-3H3,(H,8,11)", "smiles": "CNC(=O)N(N(CCCl)S(C)(=O)=O)S(C)(=O)=O" }, { "compound_id": 2125666, "pref_name": "ABT-102", "inchikey": "TYOYXJNGINZFET-GOSISDBHSA-N", "inchi": "InChI=1S/C21H24N4O/c1-21(2,3)14-8-9-15-13(11-14)7-10-18(15)24-20(26)23-17-5-4-6-19-16(17)12-22-25-19/h4-6,8-9,11-12,18H,7,10H2,1-3H3,(H,22,25)(H2,23,24,26)/t18-/m1/s1", "smiles": "CC(C)(C)c1ccc2c(c1)CC[C@H]2NC(=O)Nc1cccc2[nH]ncc12" }, { "compound_id": 2127172, "pref_name": "LESOGABERAN", "inchikey": "LJNUIEQATDYXJH-GSVOUGTGSA-N", "inchi": "InChI=1S/C3H9FNO2P/c4-3(1-5)2-8(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m1/s1", "smiles": "NC[C@@H](F)C[PH](=O)O" }, { "compound_id": 2319277, "pref_name": "TETRADECYL SULFURIC ACID", "inchikey": "GROJOWHVXQYQGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H30O4S/c1-5-7-8-13(6-2)9-10-14(11-12(3)4)18-19(15,16)17/h12-14H,5-11H2,1-4H3,(H,15,16,17)", "smiles": "CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)O" }, { "compound_id": 2138068, "pref_name": "(R)-7-O-WARFARIN GLUCURONIDE", "inchikey": "HGQPQZDYDCOEEI-VEOYQRRYSA-N", "inchi": "InChI=1S/C25H24O11/c1-11(26)9-15(12-5-3-2-4-6-12)17-18(27)14-8-7-13(10-16(14)35-24(17)33)34-25-21(30)19(28)20(29)22(36-25)23(31)32/h2-8,10,15,19-22,25,27-30H,9H2,1H3,(H,31,32)/t15-,19+,20+,21-,22+,25?/m1/s1", "smiles": "CC(=O)C[C@H](c1ccccc1)c1c(O)c2ccc(OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2oc1=O" }, { "compound_id": 2321632, "pref_name": "BQ 788", "inchikey": "LPAHKJMGDSJDRG-DJYQTOCQSA-N", "inchi": "InChI=1S/C34H51N5O7/c1-8-9-16-25(31(42)43)35-29(40)26(18-23-20-38(33(45)46-7)28-17-11-10-15-24(23)28)36-30(41)27(19-34(4,5)6)37-32(44)39-21(2)13-12-14-22(39)3/h10-11,15,17,20-22,25-27H,8-9,12-14,16,18-19H2,1-7H3,(H,35,40)(H,36,41)(H,37,44)(H,42,43)/t21-,22+,25-,26-,27+/m1/s1", "smiles": "CCCC[C@@H](NC(=O)[C@@H](Cc1cn(C(=O)OC)c2ccccc12)NC(=O)[C@H](CC(C)(C)C)NC(=O)N1[C@@H](C)CCC[C@H]1C)C(=O)O" }, { "compound_id": 2320699, "pref_name": "DALFOPRISTIN", "inchikey": "SUYRLXYYZQTJHF-VMBLUXKRSA-N", "inchi": "InChI=1S/C34H50N4O9S/c1-7-37(8-2)16-17-48(44,45)28-13-15-38-31(28)34(43)47-32(22(3)4)24(6)11-12-29(41)35-14-9-10-23(5)18-25(39)19-26(40)20-30-36-27(21-46-30)33(38)42/h9-12,18,21-22,24-25,28,31-32,39H,7-8,13-17,19-20H2,1-6H3,(H,35,41)/b10-9+,12-11+,23-18+/t24-,25-,28-,31-,32-/m1/s1", "smiles": "CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C(=O)c3coc(n3)CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@@H](C)[C@@H](C(C)C)OC(=O)[C@@H]12" }, { "compound_id": 2323996, "pref_name": "VILOXAZINE HYDROCHLORIDE", "inchikey": "HJOCKFVCMLCPTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO3.ClH/c1-2-15-12-5-3-4-6-13(12)17-10-11-9-14-7-8-16-11;/h3-6,11,14H,2,7-10H2,1H3;1H", "smiles": "CCOc1ccccc1OCC1CNCCO1.Cl" }, { "compound_id": 2127952, "pref_name": "PX-12", "inchikey": "BPBPYQWMFCTCNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12N2S2/c1-3-6(2)10-11-7-8-4-5-9-7/h4-6H,3H2,1-2H3,(H,8,9)", "smiles": "CCC(C)SSc1ncc[nH]1" }, { "compound_id": 2125911, "pref_name": "BALOVAPTAN", "inchikey": "GMPZPHGHNDMRKL-RZDIXWSQSA-N", "inchi": "InChI=1S/C22H24ClN5O/c1-27-13-16-12-17(23)7-10-19(16)28-20(14-27)25-26-22(28)15-5-8-18(9-6-15)29-21-4-2-3-11-24-21/h2-4,7,10-12,15,18H,5-6,8-9,13-14H2,1H3/t15-,18-", "smiles": "CN1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1" }, { "compound_id": 2324441, "pref_name": "METIPRANOLOL", "inchikey": "BQIPXWYNLPYNHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27NO4/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4/h7,10,15,18,20H,8-9H2,1-6H3", "smiles": "CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C" }, { "compound_id": 2323722, "pref_name": "SONLICROMANOL", "inchikey": "LZYWLEPSQNXESC-KUHUBIRLSA-N", "inchi": "InChI=1S/C19H28N2O3/c1-11-12(2)17-15(13(3)16(11)22)7-8-19(4,24-17)18(23)21-14-6-5-9-20-10-14/h14,20,22H,5-10H2,1-4H3,(H,21,23)/t14-,19+/m1/s1", "smiles": "Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)N[C@@H]1CCCNC1)O2" }, { "compound_id": 2127833, "pref_name": "PIMASERTIB", "inchikey": "VIUAUNHCRHHYNE-JTQLQIEISA-N", "inchi": "InChI=1S/C15H15FIN3O3/c16-12-5-9(17)1-2-13(12)20-14-7-18-4-3-11(14)15(23)19-6-10(22)8-21/h1-5,7,10,20-22H,6,8H2,(H,19,23)/t10-/m0/s1", "smiles": "O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F" }, { "compound_id": 2123884, "pref_name": "ESTRADIOL", "inchikey": "VOXZDWNPVJITMN-ZBRFXRBCSA-N", "inchi": "InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1", "smiles": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O" }, { "compound_id": 2324496, "pref_name": "AZD2461", "inchikey": "HYNBNUYQTQIHJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22FN3O3/c1-29-15-8-10-26(11-9-15)22(28)18-12-14(6-7-19(18)23)13-20-16-4-2-3-5-17(16)21(27)25-24-20/h2-7,12,15H,8-11,13H2,1H3,(H,25,27)", "smiles": "COC1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1" }, { "compound_id": 2124566, "pref_name": "MECLIZINE HYDROCHLORIDE", "inchikey": "BAAVORPTHSKWGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H27ClN2.ClH.H2O/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23;;/h2-13,18,25H,14-17,19H2,1H3;1H;1H2", "smiles": "Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1.Cl.O" }, { "compound_id": 2320935, "pref_name": "PREDNYLIDENE", "inchikey": "WSVOMANDJDYYEY-CWNVBEKCSA-N", "inchi": "InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,15-17,19,23,25,27H,1,4-5,8,10-11H2,2-3H3/t15-,16-,17-,19+,20-,21-,22-/m0/s1", "smiles": "C=C1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO" }, { "compound_id": 2124452, "pref_name": "LETROZOLE", "inchikey": "HPJKCIUCZWXJDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H", "smiles": "N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1" }, { "compound_id": 2319202, "pref_name": "AMMONIUM TRICHLORO(DIOXOETHYLENE-O,O'-)TELLURATE", "inchikey": "ITUKXRCBQPSCQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4Cl2O2Te/c3-7(4)5-1-2-6-7/h1-2H2", "smiles": "Cl[Te]1(Cl)OCCO1" }, { "compound_id": 2324277, "pref_name": "PCO-371", "inchikey": "LDZJFVOUPUFOHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H32F3N5O6S/c1-17-15-20(37-26(40)34-24(38)27(37,3)4)16-18(2)22(17)9-14-44(41,42)36-12-10-28(11-13-36)25(39)33-23(35-28)19-5-7-21(8-6-19)43-29(30,31)32/h5-8,15-16H,9-14H2,1-4H3,(H,33,35,39)(H,34,38,40)", "smiles": "Cc1cc(N2C(=O)NC(=O)C2(C)C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(OC(F)(F)F)cc1)NC2=O" }, { "compound_id": 2123659, "pref_name": "DEXTROSE", "inchikey": "WQZGKKKJIJFFOK-VFUOTHLCSA-N", "inchi": "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1", "smiles": "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O" }, { "compound_id": 2318821, "pref_name": "MIBENRATIDE", "inchikey": "CQXYENUJCPYPTI-LZUXSVOASA-N", "inchi": "InChI=1S/C87H129N27O30S2/c1-40(2)67-84(143)103-49(23-25-61(89)117)70(129)98-42(4)69(128)104-54(34-64(121)122)77(136)101-50(24-26-63(119)120)71(130)97-41(3)68(127)99-47(16-10-28-95-86(91)92)72(131)100-48(17-11-29-96-87(93)94)74(133)111-58-38-145-146-39-59(82(141)110-57(37-115)80(139)108-55(35-65(123)124)78(137)105-52(79(138)113-67)31-43-13-6-5-7-14-43)112-73(132)46(15-8-9-27-88)102-83(142)60-18-12-30-114(60)85(144)56(36-66(125)126)109-76(135)53(33-62(90)118)107-75(134)51(106-81(58)140)32-44-19-21-45(116)22-20-44/h5-7,13-14,19-22,40-42,46-60,67,115-116H,8-12,15-18,23-39,88H2,1-4H3,(H2,89,117)(H2,90,118)(H,97,130)(H,98,129)(H,99,127)(H,100,131)(H,101,136)(H,102,142)(H,103,143)(H,104,128)(H,105,137)(H,106,140)(H,107,134)(H,108,139)(H,109,135)(H,110,141)(H,111,133)(H,112,132)(H,113,138)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H4,91,92,95)(H4,93,94,96)/t41-,42-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,67-/m0/s1", "smiles": "CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N2" }, { "compound_id": 2320260, "pref_name": "CG-200745", "inchikey": "AUGCSOFQTDKPSO-RGVLZGJSSA-N", "inchi": "InChI=1S/C24H33N3O4/c1-27(2)17-9-16-25-24(29)20(11-4-3-5-15-23(28)26-30)18-31-22-14-8-12-19-10-6-7-13-21(19)22/h6-8,10-14,30H,3-5,9,15-18H2,1-2H3,(H,25,29)(H,26,28)/b20-11+", "smiles": "CN(C)CCCNC(=O)/C(=C/CCCCC(=O)NO)COc1cccc2ccccc12" }, { "compound_id": 2319393, "pref_name": "AZD-1080", "inchikey": "BLTVBQXJFVRPFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N4O2/c20-10-13-1-3-16-15(9-13)18(19(24)22-16)17-4-2-14(11-21-17)12-23-5-7-25-8-6-23/h1-4,9,11,22,24H,5-8,12H2", "smiles": "N#Cc1ccc2[nH]c(O)c(-c3ccc(CN4CCOCC4)cn3)c2c1" }, { "compound_id": 2322422, "pref_name": "HEXYLRESORCINOL", "inchikey": "WFJIVOKAWHGMBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3", "smiles": "CCCCCCc1ccc(O)cc1O" }, { "compound_id": 2124387, "pref_name": "ISOSULFAN BLUE", "inchikey": "NLUFDZBOHMOBOE-UHFFFAOYSA-M", "inchi": "InChI=1S/C27H32N2O6S2.Na/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-19-24(36(30,31)32)17-18-26(25)37(33,34)35;/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;+1/p-1", "smiles": "CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])cc1.[Na+]" }, { "compound_id": 2124128, "pref_name": "GRANISETRON HYDROCHLORIDE", "inchikey": "QYZRTBKYBJRGJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24N4O.ClH/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17;/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23);1H", "smiles": "CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2.Cl" }, { "compound_id": 2126276, "pref_name": "CLEMASTINE", "inchikey": "YNNUSGIPVFPVBX-NHCUHLMSSA-N", "inchi": "InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-/m1/s1", "smiles": "CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1" }, { "compound_id": 2324847, "pref_name": "TAS0612", "inchikey": "UVKWCPOZHXNKAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H36F3N9O/c1-26(2,3)35-11-10-32-18-7-6-17(19-14-20(39-38-19)28(29,30)31)36-22(18)16-8-12-40(13-9-16)24-21-23(33-15-34-24)37-25(41)27(21,4)5/h6-7,15-16,32,35H,8-14H2,1-5H3,(H,33,34,37,41)", "smiles": "CC(C)(C)NCCNc1ccc(C2=NN=C(C(F)(F)F)C2)nc1C1CCN(c2ncnc3c2C(C)(C)C(=O)N3)CC1" }, { "compound_id": 2323724, "pref_name": "THK-5351", "inchikey": "DLVXFZWSPCOWSN-CQSZACIVSA-N", "inchi": "InChI=1S/C18H18FN3O2/c1-20-18-7-3-13(10-21-18)17-5-2-12-8-15(4-6-16(12)22-17)24-11-14(23)9-19/h2-8,10,14,23H,9,11H2,1H3,(H,20,21)/t14-/m1/s1", "smiles": "CNc1ccc(-c2ccc3cc(OC[C@H](O)CF)ccc3n2)cn1" }, { "compound_id": 2138131, "pref_name": "(S)-6-HYDROXYWARFARIN", "inchikey": "IQWPEJBUOJQPDE-AWEZNQCLSA-N", "inchi": "InChI=1S/C19H16O5/c1-11(20)9-14(12-5-3-2-4-6-12)17-18(22)15-10-13(21)7-8-16(15)24-19(17)23/h2-8,10,14,21-22H,9H2,1H3/t14-/m0/s1", "smiles": "CC(=O)C[C@@H](c1ccccc1)c1c(O)c2cc(O)ccc2oc1=O" }, { "compound_id": 2320420, "pref_name": "OTILONIUM", "inchikey": "NQHNLNLJPDMBFN-UHFFFAOYSA-O", "inchi": "InChI=1S/C29H42N2O4/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3/h12-13,15-20H,5-11,14,21-23H2,1-4H3/p+1", "smiles": "CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1" }, { "compound_id": 2320342, "pref_name": "SODIUM GLYCEROPHOSPHATE", "inchikey": "LBDWSTFIMYEJKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7O6P.2Na.H2O/c4-1-3(5)2-9-10(6,7)8;;;/h3H,1-2H2,(H2,6,7,8);;;1H2/q-2;2*+1;", "smiles": "O.O=P(O)(O)OCC([O-])C[O-].[Na+].[Na+]" }, { "compound_id": 2126037, "pref_name": "BMS-955176", "inchikey": "XDMUFNNPLXHNKA-ZTESCHFWSA-N", "inchi": "InChI=1S/C42H62N2O4S/c1-28(2)31-14-19-42(43-22-23-44-24-26-49(47,48)27-25-44)21-20-40(6)33(36(31)42)12-13-35-39(5)17-15-32(29-8-10-30(11-9-29)37(45)46)38(3,4)34(39)16-18-41(35,40)7/h8-11,15,31,33-36,43H,1,12-14,16-27H2,2-7H3,(H,45,46)/t31-,33+,34-,35+,36+,39-,40+,41+,42-/m0/s1", "smiles": "C=C(C)[C@@H]1CC[C@]2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12" }, { "compound_id": 2322332, "pref_name": "AZD-4769", "inchikey": "JOIXGLLMSDPZDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27NO3S/c30-28(31)20-33-27(12-6-9-21-7-2-1-3-8-21)23-14-17-25(18-15-23)32-19-24-16-13-22-10-4-5-11-26(22)29-24/h1-5,7-8,10-11,13-18,27H,6,9,12,19-20H2,(H,30,31)", "smiles": "O=C(O)CSC(CCCc1ccccc1)c1ccc(OCc2ccc3ccccc3n2)cc1" }, { "compound_id": 2319920, "pref_name": "GLYMIDINE", "inchikey": "QFWPJPIVLCBXFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N3O4S/c1-19-7-8-20-11-9-14-13(15-10-11)16-21(17,18)12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,14,15,16)", "smiles": "COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1" }, { "compound_id": 2138060, "pref_name": "BRL24649", "inchikey": "ATMFTHAMCVAMOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16O2/c1-10(15)2-3-11-4-5-13-9-14(16)7-6-12(13)8-11/h4-10,15-16H,2-3H2,1H3", "smiles": "CC(O)CCc1ccc2cc(O)ccc2c1" }, { "compound_id": 2324598, "pref_name": "BL-1020", "inchikey": "QLSODQWNKDAMMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H33ClN4O2S.ClH/c26-20-8-9-24-22(19-20)30(21-5-1-2-6-23(21)33-24)12-4-11-28-13-15-29(16-14-28)17-18-32-25(31)7-3-10-27;/h1-2,5-6,8-9,19H,3-4,7,10-18,27H2;1H", "smiles": "Cl.NCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1" }, { "compound_id": 2319072, "pref_name": "SULCONAZOLE", "inchikey": "AFNXATANNDIXLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15Cl3N2S/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2", "smiles": "Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1" }, { "compound_id": 2321233, "pref_name": "BROMHEXINE", "inchikey": "OJGDCBLYJGHCIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20Br2N2/c1-18(12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17/h7-8,12H,2-6,9,17H2,1H3", "smiles": "CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1" }, { "compound_id": 2124507, "pref_name": "LOMEFLOXACIN HYDROCHLORIDE", "inchikey": "KXEBLAPZMOQCKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19F2N3O3.ClH/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22;/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25);1H", "smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21.Cl" }, { "compound_id": 2321030, "pref_name": "R-1487", "inchikey": "KKKRKRMVJRHDMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18F2N4O3/c1-25-17-11(10-22-19(24-17)23-13-4-6-27-7-5-13)8-16(18(25)26)28-15-3-2-12(20)9-14(15)21/h2-3,8-10,13H,4-7H2,1H3,(H,22,23,24)", "smiles": "Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc21" }, { "compound_id": 2318827, "pref_name": "EMEDASTINE", "inchikey": "KBUZBQVCBVDWKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26N4O/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20/h4-5,7-8H,3,6,9-14H2,1-2H3", "smiles": "CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21" }, { "compound_id": 2124026, "pref_name": "FLUOXYMESTERONE", "inchikey": "YLRFCQOZQXIBAB-RBZZARIASA-N", "inchi": "InChI=1S/C20H29FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-16,23-24H,4-9,11H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1", "smiles": "C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C" }, { "compound_id": 2320061, "pref_name": "PENTOLINIUM", "inchikey": "XSBSKEQEUFOSDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H32N2/c1-16(12-6-7-13-16)10-4-3-5-11-17(2)14-8-9-15-17/h3-15H2,1-2H3/q+2", "smiles": "C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1" }, { "compound_id": 2127192, "pref_name": "LEVORPHANOL", "inchikey": "JAQUASYNZVUNQP-USXIJHARSA-N", "inchi": "InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m0/s1", "smiles": "CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13" }, { "compound_id": 2323711, "pref_name": "LEVOBUPIVACAINE HYDROCHLORIDE", "inchikey": "SIEYLFHKZGLBNX-NTISSMGPSA-N", "inchi": "InChI=1S/C18H28N2O.ClH/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3;/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21);1H/t16-;/m0./s1", "smiles": "CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C.Cl" }, { "compound_id": 2127358, "pref_name": "MICAFUNGIN", "inchikey": "PIEUQSKUWLMALL-YABMTYFHSA-N", "inchi": "InChI=1S/C56H71N9O23S/c1-4-5-6-17-86-32-14-11-28(12-15-32)39-21-33(63-87-39)27-7-9-29(10-8-27)49(75)58-34-20-38(70)52(78)62-54(80)45-46(72)25(2)23-65(45)56(82)43(37(69)22-41(57)71)60-53(79)44(48(74)47(73)30-13-16-36(68)40(18-30)88-89(83,84)85)61-51(77)35-19-31(67)24-64(35)55(81)42(26(3)66)59-50(34)76/h7-16,18,21,25-26,31,34-35,37-38,42-48,52,66-70,72-74,78H,4-6,17,19-20,22-24H2,1-3H3,(H2,57,71)(H,58,75)(H,59,76)(H,60,79)(H,61,77)(H,62,80)(H,83,84,85)/t25-,26+,31+,34-,35-,37+,38+,42-,43-,44-,45-,46-,47-,48-,52+/m0/s1", "smiles": "CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1" }, { "compound_id": 2126450, "pref_name": "DEXPRAMIPEXOLE", "inchikey": "FASDKYOPVNHBLU-SSDOTTSWSA-N", "inchi": "InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m1/s1", "smiles": "CCCN[C@@H]1CCc2nc(N)sc2C1" }, { "compound_id": 2138371, "pref_name": "O-DEMETHYL 4-HYDROXYMETHYL AMBRISENTAN", "inchikey": "YBIPKWXGCZRQDQ-GOSISDBHSA-N", "inchi": "InChI=1S/C21H20N2O5/c1-14-12-17(13-24)23-20(22-14)28-18(19(25)26)21(27,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-12,18,24,27H,13H2,1H3,(H,25,26)/t18-/m1/s1", "smiles": "Cc1cc(CO)nc(O[C@H](C(=O)O)C(O)(c2ccccc2)c2ccccc2)n1" }, { "compound_id": 2138085, "pref_name": "RITONAVIR_M1 [R5 (R2)]", "inchikey": "IQKWCORIMSRQGZ-AMEOFWRWSA-N", "inchi": "InChI=1S/C32H45N5O3S/c1-21(2)29(36-32(40)37(5)19-26-20-41-31(35-26)22(3)4)30(39)34-25(16-23-12-8-6-9-13-23)18-28(38)27(33)17-24-14-10-7-11-15-24/h6-15,20-22,25,27-29,38H,16-19,33H2,1-5H3,(H,34,39)(H,36,40)/t25-,27-,28-,29-/m0/s1", "smiles": "CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@@H](N)Cc2ccccc2)C(C)C)cs1" }, { "compound_id": 2124706, "pref_name": "MOXALACTAM DISODIUM", "inchikey": "GRIXGZQULWMCLU-HUTAOCTPSA-L", "inchi": "InChI=1S/C20H20N6O9S.2Na/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9;;/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32);;/q;2*+1/p-2/t12?,18-,20+;;/m1../s1", "smiles": "CO[C@@]1(NC(=O)C(C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21.[Na+].[Na+]" }, { "compound_id": 2125348, "pref_name": "TAFAMIDIS", "inchikey": "TXEIIPDJKFWEEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7Cl2NO3/c15-9-3-8(4-10(16)6-9)13-17-11-2-1-7(14(18)19)5-12(11)20-13/h1-6H,(H,18,19)", "smiles": "O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1" }, { "compound_id": 2125517, "pref_name": "TRIAMTERENE", "inchikey": "FNYLWPVRPXGIIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)", "smiles": "Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1" }, { "compound_id": 2323788, "pref_name": "BMS-707035", "inchikey": "VNIWZCGZPBJWBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19FN4O5S/c1-21-16(25)14(23)13(15(24)19-10-11-4-6-12(18)7-5-11)20-17(21)22-8-2-3-9-28(22,26)27/h4-7,23H,2-3,8-10H2,1H3,(H,19,24)", "smiles": "Cn1c(N2CCCCS2(=O)=O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O" }, { "compound_id": 2127591, "pref_name": "OLEIC ACID", "inchikey": "ZQPPMHVWECSIRJ-KTKRTIGZSA-N", "inchi": "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-", "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)O" }, { "compound_id": 2127050, "pref_name": "IPRAGLIFLOZIN L-PROLINE", "inchikey": "TUVGWWULBZIUBS-FVYIYGEMSA-N", "inchi": "InChI=1S/C21H21FO5S.C5H9NO2/c22-15-6-5-12(21-20(26)19(25)18(24)16(10-23)27-21)7-13(15)9-14-8-11-3-1-2-4-17(11)28-14;7-5(8)4-2-1-3-6-4/h1-8,16,18-21,23-26H,9-10H2;4,6H,1-3H2,(H,7,8)/t16-,18-,19+,20-,21+;4-/m10/s1", "smiles": "O=C(O)[C@@H]1CCCN1.OC[C@H]1O[C@@H](c2ccc(F)c(Cc3cc4ccccc4s3)c2)[C@H](O)[C@@H](O)[C@@H]1O" }, { "compound_id": 2126870, "pref_name": "GLYCOCHOLIC ACID", "inchikey": "RFDAIACWWDREDC-FRVQLJSFSA-N", "inchi": "InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1", "smiles": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O" }, { "compound_id": 2126288, "pref_name": "CLOMIPRAMINE", "inchikey": "GDLIGKIOYRNHDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3", "smiles": "CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21" }, { "compound_id": 2127065, "pref_name": "ISOPROTERENOL", "inchikey": "JWZZKOKVBUJMES-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3", "smiles": "CC(C)NCC(O)c1ccc(O)c(O)c1" }, { "compound_id": 2320547, "pref_name": "RIBOSE (PYRANOSE)", "inchikey": "SRBFZHDQGSBBOR-TXICZTDVSA-N", "inchi": "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5-/m1/s1", "smiles": "O[C@@H]1CO[C@@H](O)[C@H](O)[C@@H]1O" }, { "compound_id": 2323853, "pref_name": "BLARCAMESINE HYDROCHLORIDE", "inchikey": "FEQOLYDPQKHFTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23NO.ClH/c1-20(2)15-18-13-14-21-19(18,16-9-5-3-6-10-16)17-11-7-4-8-12-17;/h3-12,18H,13-15H2,1-2H3;1H", "smiles": "CN(C)CC1CCOC1(c1ccccc1)c1ccccc1.Cl" }, { "compound_id": 2124679, "pref_name": "MIGLITOL", "inchikey": "IBAQFPQHRJAVAV-ULAWRXDQSA-N", "inchi": "InChI=1S/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2/t5-,6+,7-,8-/m1/s1", "smiles": "OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO" }, { "compound_id": 2324489, "pref_name": "BISTHIANOSTAT", "inchikey": "MVJAEZIEZVJAFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N4O3S2/c20-10(19-22)3-1-2-6-16-13(21)11-12(9-4-5-9)24-15(18-11)14-17-7-8-23-14/h7-9,22H,1-6H2,(H,16,21)(H,19,20)", "smiles": "O=C(CCCCNC(=O)c1nc(-c2nccs2)sc1C1CC1)NO" }, { "compound_id": 2128375, "pref_name": "TAURINE", "inchikey": "XOAAWQZATWQOTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)", "smiles": "NCCS(=O)(=O)O" }, { "compound_id": 2321660, "pref_name": "ACRIDINE", "inchikey": "DZBUGLKDJFMEHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H", "smiles": "c1ccc2nc3ccccc3cc2c1" }, { "compound_id": 2319480, "pref_name": "SULFAMERAZINE", "inchikey": "QPPBRPIAZZHUNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)", "smiles": "Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1" }, { "compound_id": 2123589, "pref_name": "DAPIPRAZOLE HYDROCHLORIDE", "inchikey": "ZIODNPFQZIHCOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27N5.ClH/c1-16-6-2-3-7-17(16)23-14-12-22(13-15-23)11-9-19-21-20-18-8-4-5-10-24(18)19;/h2-3,6-7H,4-5,8-15H2,1H3;1H", "smiles": "Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1.Cl" }, { "compound_id": 2126209, "pref_name": "CEP-9722", "inchikey": "CTLOSZHDGZLOQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26N4O3/c1-26-9-11-27(12-10-26)13-28-23(29)18-14-5-3-6-15(14)22-20(21(18)24(28)30)19-16(25-22)7-4-8-17(19)31-2/h4,7-8,25H,3,5-6,9-13H2,1-2H3", "smiles": "COc1cccc2[nH]c3c4c(c5c(c3c12)C(=O)N(CN1CCN(C)CC1)C5=O)CCC4" }, { "compound_id": 2128643, "pref_name": "VELIPARIB", "inchikey": "JNAHVYVRKWKWKQ-CYBMUJFWSA-N", "inchi": "InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1", "smiles": "C[C@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCCN1" }, { "compound_id": 2324422, "pref_name": "TRAZODONE HYDROCHLORIDE", "inchikey": "OHHDIOKRWWOXMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22ClN5O.ClH/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25;/h1-3,5-7,9,15H,4,8,10-14H2;1H", "smiles": "Cl.O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12" }, { "compound_id": 2124715, "pref_name": "NABILONE", "inchikey": "GECBBEABIDMGGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H36O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,18-19,26H,6-12,15H2,1-5H3", "smiles": "CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)CC21" }, { "compound_id": 2126989, "pref_name": "IMEGLIMIN", "inchikey": "GFICWFZTBXUVIG-SCSAIBSYSA-N", "inchi": "InChI=1S/C6H13N5/c1-4-8-5(7)10-6(9-4)11(2)3/h4H,1-3H3,(H3,7,8,9,10)/t4-/m1/s1", "smiles": "C[C@H]1N=C(N(C)C)N=C(N)N1" }, { "compound_id": 2321565, "pref_name": "AZD-9496", "inchikey": "DFBDRVGWBHBJNR-BBNFHIFMSA-N", "inchi": "InChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/m1/s1", "smiles": "C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F" }, { "compound_id": 2127290, "pref_name": "MAPROTILINE", "inchikey": "QSLMDECMDJKHMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3", "smiles": "CNCCCC12CCC(c3ccccc31)c1ccccc12" }, { "compound_id": 2126365, "pref_name": "CYCLOBENZAPRINE", "inchikey": "JURKNVYFZMSNLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3", "smiles": "CN(C)CCC=C1c2ccccc2C=Cc2ccccc21" }, { "compound_id": 2320167, "pref_name": "ALLYLESTRENOL", "inchikey": "ATXHVCQZZJYMCF-XZCODKSBSA-N", "inchi": "InChI=1S/C21H32O/c1-3-12-21(22)14-11-19-18-9-8-15-6-4-5-7-16(15)17(18)10-13-20(19,21)2/h3,6,16-19,22H,1,4-5,7-14H2,2H3/t16?,17-,18-,19+,20+,21+/m1/s1", "smiles": "C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCCC4[C@H]3CC[C@@]21C" }, { "compound_id": 2123957, "pref_name": "EZOGABINE", "inchikey": "PCOBBVZJEWWZFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18FN3O2/c1-2-22-16(21)20-15-8-7-13(9-14(15)18)19-10-11-3-5-12(17)6-4-11/h3-9,19H,2,10,18H2,1H3,(H,20,21)", "smiles": "CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N" }, { "compound_id": 2126722, "pref_name": "FIMEPINOSTAT", "inchikey": "JOWXJLIFIIOYMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24N8O4S/c1-30(23-25-11-15(12-26-23)22(32)29-33)13-16-9-17-19(36-16)21(31-5-7-35-8-6-31)28-20(27-17)14-3-4-18(34-2)24-10-14/h3-4,9-12,33H,5-8,13H2,1-2H3,(H,29,32)", "smiles": "COc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cn1" }, { "compound_id": 2318841, "pref_name": "CILAZAPRIL", "inchikey": "HHHKFGXWKKUNCY-FHWLQOOXSA-N", "inchi": "InChI=1S/C22H31N3O5/c1-2-30-22(29)18(13-12-16-8-4-3-5-9-16)23-17-10-6-14-24-15-7-11-19(21(27)28)25(24)20(17)26/h3-5,8-9,17-19,23H,2,6-7,10-15H2,1H3,(H,27,28)/t17-,18-,19-/m0/s1", "smiles": "CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O" }, { "compound_id": 2137619, "pref_name": "2,3'-DIEN(E,E) VALPROIC ACID", "inchikey": "KFKPLKATEHNYRP-TWTPFVCWSA-N", "inchi": "InChI=1S/C8H12O2/c1-3-5-7(6-4-2)8(9)10/h3,5-6H,4H2,1-2H3,(H,9,10)/b5-3+,7-6+", "smiles": "C/C=C/C(=C\\CC)C(=O)O" }, { "compound_id": 2319560, "pref_name": "FIPEXIDE", "inchikey": "BFUJHVVEMMWLHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21ClN2O4/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2", "smiles": "O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1" }, { "compound_id": 2127845, "pref_name": "PIPERAQUINE", "inchikey": "UCRHFBCYFMIWHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H32Cl2N6/c30-22-2-4-24-26(20-22)32-8-6-28(24)36-16-12-34(13-17-36)10-1-11-35-14-18-37(19-15-35)29-7-9-33-27-21-23(31)3-5-25(27)29/h2-9,20-21H,1,10-19H2", "smiles": "Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1" }, { "compound_id": 2127232, "pref_name": "LODENAFIL CARBONATE", "inchikey": "MVYUCRDXZXLFSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C47H62N12O11S2/c1-7-11-35-39-41(54(5)52-35)45(60)50-43(48-39)33-29-31(13-15-37(33)67-9-3)71(63,64)58-21-17-56(18-22-58)25-27-69-47(62)70-28-26-57-19-23-59(24-20-57)72(65,66)32-14-16-38(68-10-4)34(30-32)44-49-40-36(12-8-2)53-55(6)42(40)46(61)51-44/h13-16,29-30H,7-12,17-28H2,1-6H3,(H,48,50,60)(H,49,51,61)", "smiles": "CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CCOC(=O)OCCN5CCN(S(=O)(=O)c6ccc(OCC)c(-c7nc8c(CCC)nn(C)c8c(=O)[nH]7)c6)CC5)CC4)ccc3OCC)nc12" }, { "compound_id": 2126377, "pref_name": "DACLATASVIR", "inchikey": "FKRSSPOQAMALKA-CUPIEXAXSA-N", "inchi": "InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1", "smiles": "COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C" }, { "compound_id": 2123914, "pref_name": "ETHAMBUTOL HYDROCHLORIDE", "inchikey": "AUAHHJJRFHRVPV-BZDVOYDHSA-N", "inchi": "InChI=1S/C10H24N2O2.2ClH/c1-3-9(7-13)11-5-6-12-10(4-2)8-14;;/h9-14H,3-8H2,1-2H3;2*1H/t9-,10-;;/m0../s1", "smiles": "CC[C@@H](CO)NCCN[C@@H](CC)CO.Cl.Cl" }, { "compound_id": 2321453, "pref_name": "ETAZOLATE", "inchikey": "OPQRBXUBWHDHPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19N5O2/c1-5-19-13-10(8-16-19)12(18-17-9(3)4)11(7-15-13)14(20)21-6-2/h7-8H,5-6H2,1-4H3,(H,15,18)", "smiles": "CCOC(=O)c1cnc2c(cnn2CC)c1NN=C(C)C" }, { "compound_id": 2324433, "pref_name": "ETORICOXIB", "inchikey": "MNJVRJDLRVPLFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3", "smiles": "Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1" }, { "compound_id": 2137714, "pref_name": "CIMETIDINE_SULFOXIDE METABOLITE", "inchikey": "HOJLJLYVNQFCRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N6OS/c1-8-9(16-7-15-8)5-18(17)4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)", "smiles": "CN/C(=N\\CC[S+]([O-])Cc1nc[nH]c1C)NC#N" }, { "compound_id": 2318903, "pref_name": "CAPMATINIB HYDROCHLORIDE", "inchikey": "COWBUPJEEDYWKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17FN6O.2ClH.H2O/c1-25-22(31)18-6-5-16(11-19(18)24)21-13-28-23-27-12-17(30(23)29-21)10-14-4-7-20-15(9-14)3-2-8-26-20;;;/h2-9,11-13H,10H2,1H3,(H,25,31);2*1H;1H2", "smiles": "CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F.Cl.Cl.O" }, { "compound_id": 2321274, "pref_name": "HISTRELIN", "inchikey": "HHXHVIJIIXKSOE-QILQGKCVSA-N", "inchi": "InChI=1S/C66H86N18O12/c1-4-70-64(95)55-17-11-25-84(55)65(96)48(16-10-24-71-66(67)68)76-58(89)49(26-38(2)3)77-62(93)53(30-43-34-83(37-74-43)33-40-12-6-5-7-13-40)81-59(90)50(27-39-18-20-44(86)21-19-39)78-63(94)54(35-85)82-60(91)51(28-41-31-72-46-15-9-8-14-45(41)46)79-61(92)52(29-42-32-69-36-73-42)80-57(88)47-22-23-56(87)75-47/h5-9,12-15,18-21,31-32,34,36-38,47-55,72,85-86H,4,10-11,16-17,22-30,33,35H2,1-3H3,(H,69,73)(H,70,95)(H,75,87)(H,76,89)(H,77,93)(H,78,94)(H,79,92)(H,80,88)(H,81,90)(H,82,91)(H4,67,68,71)/t47-,48-,49-,50-,51-,52-,53+,54-,55-/m0/s1", "smiles": "CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1cn(Cc2ccccc2)cn1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1" }, { "compound_id": 2125786, "pref_name": "AMRUBICIN", "inchikey": "VJZITPJGSQKZMX-XDPRQOKASA-N", "inchi": "InChI=1S/C25H25NO9/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31/h2-5,14-17,28-29,32-33H,6-9,26H2,1H3/t14-,15+,16-,17-,25-/m0/s1", "smiles": "CC(=O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O" }, { "compound_id": 2320754, "pref_name": "TEDATIOXETINE", "inchikey": "CVASBKDYSQKLSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21NS/c1-14-6-8-16(9-7-14)20-18-5-3-2-4-17(18)15-10-12-19-13-11-15/h2-9,15,19H,10-13H2,1H3", "smiles": "Cc1ccc(Sc2ccccc2C2CCNCC2)cc1" }, { "compound_id": 2138020, "pref_name": "4-(4-FLUORO-2-METHYL-1H-INDOL-5-YLOXY)-5-METHYLPYRROLO[1,2-F][1,2,4]TRIAZIN-6-OL", "inchikey": "NBBOVDMBSDVVFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13FN4O2/c1-8-5-10-11(20-8)3-4-13(14(10)17)23-16-15-9(2)12(22)6-21(15)19-7-18-16/h3-7,20,22H,1-2H3", "smiles": "Cc1cc2c(F)c(Oc3ncnn4cc(O)c(C)c34)ccc2[nH]1" }, { "compound_id": 2319752, "pref_name": "OCTANOL", "inchikey": "KBPLFHHGFOOTCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3", "smiles": "CCCCCCCCO" }, { "compound_id": 2138328, "pref_name": "4,6-DI-HYDROXYMETHYL AMBRISENTAN", "inchikey": "CMUAOIGOKDGFCD-LJQANCHMSA-N", "inchi": "InChI=1S/C22H22N2O6/c1-29-22(15-8-4-2-5-9-15,16-10-6-3-7-11-16)19(20(27)28)30-21-23-17(13-25)12-18(14-26)24-21/h2-12,19,25-26H,13-14H2,1H3,(H,27,28)/t19-/m1/s1", "smiles": "COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(CO)cc(CO)n1)C(=O)O" }, { "compound_id": 2319705, "pref_name": "CERULETIDE", "inchikey": "YRALAIOMGQZKOW-HYAOXDFASA-N", "inchi": "InChI=1S/C58H73N13O21S2/c1-29(72)49(71-57(87)40(23-31-12-14-33(15-13-31)92-94(89,90)91)68-56(86)43(26-48(78)79)69-52(82)37(16-18-44(59)73)65-51(81)36-17-19-45(74)63-36)58(88)62-28-46(75)64-41(24-32-27-61-35-11-7-6-10-34(32)35)54(84)66-38(20-21-93-2)53(83)70-42(25-47(76)77)55(85)67-39(50(60)80)22-30-8-4-3-5-9-30/h3-15,27,29,36-43,49,61,72H,16-26,28H2,1-2H3,(H2,59,73)(H2,60,80)(H,62,88)(H,63,74)(H,64,75)(H,65,81)(H,66,84)(H,67,85)(H,68,86)(H,69,82)(H,70,83)(H,71,87)(H,76,77)(H,78,79)(H,89,90,91)/t29-,36+,37+,38+,39+,40+,41+,42+,43+,49+/m1/s1", "smiles": "CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O" }, { "compound_id": 2123984, "pref_name": "FESOTERODINE FUMARATE", "inchikey": "MWHXMIASLKXGBU-RNCYCKTQSA-N", "inchi": "InChI=1S/C26H37NO3.C4H4O4/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6;5-3(6)1-2-4(7)8/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t23-;/m1./s1", "smiles": "CC(C)C(=O)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1.O=C(O)/C=C/C(=O)O" }, { "compound_id": 2319396, "pref_name": "CETYLPYRIDINIUM", "inchikey": "NEUSVAOJNUQRTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1", "smiles": "CCCCCCCCCCCCCCCC[n+]1ccccc1" }, { "compound_id": 2324146, "pref_name": "CEPHALOTHIN", "inchikey": "XIURVHNZVLADCM-IUODEOHRSA-N", "inchi": "InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1", "smiles": "CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1" }, { "compound_id": 2128299, "pref_name": "SULPIRIDE", "inchikey": "BGRJTUBHPOOWDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)", "smiles": "CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC" }, { "compound_id": 2123684, "pref_name": "DICLOFENAC", "inchikey": "DCOPUUMXTXDBNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)", "smiles": "O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl" }, { "compound_id": 2123674, "pref_name": "DEXTROTHYROXINE SODIUM", "inchikey": "YDTFRJLNMPSCFM-UTONKHPSSA-M", "inchi": "InChI=1S/C15H11I4NO4.Na/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23;/h1-2,4-5,12,21H,3,20H2,(H,22,23);/q;+1/p-1/t12-;/m1./s1", "smiles": "N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-].[Na+]" }, { "compound_id": 2324850, "pref_name": "PF-07059013", "inchikey": "CLEFVPILGAPOTG-NSHDSACASA-N", "inchi": "InChI=1S/C19H16FN5O2/c1-11(18-15(5-6-17(26)24-18)25-8-2-7-22-25)27-16-10-12-9-13(20)3-4-14(12)23-19(16)21/h2-11H,1H3,(H2,21,23)(H,24,26)/t11-/m0/s1", "smiles": "C[C@H](Oc1cc2cc(F)ccc2nc1N)c1[nH]c(=O)ccc1-n1cccn1" }, { "compound_id": 2319996, "pref_name": "SRT-2104", "inchikey": "LAMQVIQMVKWXOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24N6O2S2/c1-17-23(36-25(28-17)18-5-4-8-27-13-18)24(33)29-21-7-3-2-6-20(21)22-15-32-19(16-35-26(32)30-22)14-31-9-11-34-12-10-31/h2-8,13,15-16H,9-12,14H2,1H3,(H,29,33)", "smiles": "Cc1nc(-c2cccnc2)sc1C(=O)Nc1ccccc1-c1cn2c(CN3CCOCC3)csc2n1" }, { "compound_id": 2324832, "pref_name": "URIDINE TRIPHOSPHATE", "inchikey": "PGAVKCOVUIYSFO-XVFCMESISA-N", "inchi": "InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1", "smiles": "O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1" }, { "compound_id": 2318780, "pref_name": "CIPRALISANT MALEATE", "inchikey": "QIQWRCNAPQJQLL-COALEZEGSA-N", "inchi": "InChI=1S/C14H20N2.C4H4O4/c1-14(2,3)7-5-4-6-11-8-12(11)13-9-15-10-16-13;5-3(6)1-2-4(7)8/h9-12H,5,7-8H2,1-3H3,(H,15,16);1-2H,(H,5,6)(H,7,8)/b;2-1-/t11-,12-;/m1./s1", "smiles": "CC(C)(C)CCC#C[C@@H]1C[C@H]1c1c[nH]cn1.O=C(O)/C=C\\C(=O)O" }, { "compound_id": 2128147, "pref_name": "SB-743921", "inchikey": "PGXYIBJJCLWJST-MUUNZHRXSA-N", "inchi": "InChI=1S/C31H33ClN2O3/c1-20(2)28(34(17-7-16-33)31(36)23-12-10-21(3)11-13-23)30-26(18-22-8-5-4-6-9-22)29(35)25-15-14-24(32)19-27(25)37-30/h4-6,8-15,19-20,28H,7,16-18,33H2,1-3H3/t28-/m1/s1", "smiles": "Cc1ccc(C(=O)N(CCCN)[C@@H](c2oc3cc(Cl)ccc3c(=O)c2Cc2ccccc2)C(C)C)cc1" }, { "compound_id": 2321418, "pref_name": "AZD-7295", "inchikey": "MAQDQJWCSSCURR-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H35F3N4O5S/c1-2-19-45(42,43)39-17-15-38(16-18-39)21-22-3-11-26(12-4-22)36-30(40)24-7-5-23(6-8-24)28-20-27(37-31(41)25-9-10-25)13-14-29(28)44-32(33,34)35/h3-8,11-14,20,25H,2,9-10,15-19,21H2,1H3,(H,36,40)(H,37,41)", "smiles": "CCCS(=O)(=O)N1CCN(Cc2ccc(NC(=O)c3ccc(-c4cc(NC(=O)C5CC5)ccc4OC(F)(F)F)cc3)cc2)CC1" }, { "compound_id": 2126563, "pref_name": "ELOBIXIBAT", "inchikey": "XFLQIRAKKLNXRQ-UUWRZZSWSA-N", "inchi": "InChI=1S/C36H45N3O7S2/c1-4-6-18-36(19-7-5-2)24-39(27-16-12-9-13-17-27)28-20-30(47-3)29(21-31(28)48(44,45)25-36)46-23-32(40)38-34(26-14-10-8-11-15-26)35(43)37-22-33(41)42/h8-17,20-21,34H,4-7,18-19,22-25H2,1-3H3,(H,37,43)(H,38,40)(H,41,42)/t34-/m1/s1", "smiles": "CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)NCC(=O)O)c3ccccc3)cc2S(=O)(=O)C1" }, { "compound_id": 2324683, "pref_name": "FOLINIC ACID", "inchikey": "VVIAGPKUTFNRDU-OLZOCXBDSA-N", "inchi": "InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13+/m1/s1", "smiles": "Nc1nc(=O)c2c([nH]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O" }, { "compound_id": 2321161, "pref_name": "CALCIUM GLUBIONATE", "inchikey": "YPCRNBPOUVJVMU-LCGAVOCYSA-L", "inchi": "InChI=1S/C12H22O12.C6H12O7.Ca/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12;7-1-2(8)3(9)4(10)5(11)6(12)13;/h3-10,12-20H,1-2H2,(H,21,22);2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t3-,4-,5+,6+,7-,8-,9-,10-,12+;2-,3-,4+,5-;/m11./s1", "smiles": "O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO.[Ca+2]" }, { "compound_id": 2318987, "pref_name": "TALMAPIMOD", "inchikey": "ZMELOYOKMZBMRB-DLBZAZTESA-N", "inchi": "InChI=1S/C27H30ClFN4O3/c1-16-13-33(17(2)12-32(16)14-18-6-8-19(29)9-7-18)26(35)21-10-20-22(25(34)27(36)30(3)4)15-31(5)24(20)11-23(21)28/h6-11,15-17H,12-14H2,1-5H3/t16-,17+/m0/s1", "smiles": "C[C@H]1CN(C(=O)c2cc3c(C(=O)C(=O)N(C)C)cn(C)c3cc2Cl)[C@H](C)CN1Cc1ccc(F)cc1" }, { "compound_id": 2319635, "pref_name": "DEQUALINIUM", "inchikey": "PCSWXVJAIHCTMO-UHFFFAOYSA-P", "inchi": "InChI=1S/C30H38N4/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3/p+2", "smiles": "Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21" }, { "compound_id": 2126416, "pref_name": "DELGOCITINIB", "inchikey": "LOWWYYZBZNSPDT-ZBEGNZNMSA-N", "inchi": "InChI=1S/C16H18N6O/c1-11-8-22(13(23)2-5-17)16(11)4-7-21(9-16)15-12-3-6-18-14(12)19-10-20-15/h3,6,10-11H,2,4,7-9H2,1H3,(H,18,19,20)/t11-,16-/m0/s1", "smiles": "C[C@H]1CN(C(=O)CC#N)[C@]12CCN(c1ncnc3[nH]ccc13)C2" }, { "compound_id": 2128140, "pref_name": "SATOREOTIDE TRIZOXETAN", "inchikey": "MDDXVKPIPNUPBG-FDKGEFSASA-N", "inchi": "InChI=1S/C73H95ClN18O21S2/c1-39(93)61-70(109)86-55(68(107)82-49(62(76)101)30-43-11-19-47(94)20-12-43)38-115-114-37-54(85-65(104)50(31-40-5-13-44(74)14-6-40)80-57(95)22-21-56(71(110)111)92-28-26-90(35-59(97)98)24-25-91(27-29-92)36-60(99)100)69(108)84-52(33-41-7-15-45(16-8-41)78-64(103)53-34-58(96)88-73(113)87-53)67(106)83-51(32-42-9-17-46(18-10-42)79-72(77)112)66(105)81-48(63(102)89-61)4-2-3-23-75/h5-20,39,48-56,61,93-94H,2-4,21-38,75H2,1H3,(H2,76,101)(H,78,103)(H,80,95)(H,81,105)(H,82,107)(H,83,106)(H,84,108)(H,85,104)(H,86,109)(H,89,102)(H,97,98)(H,99,100)(H,110,111)(H3,77,79,112)(H2,87,88,96,113)/t39-,48+,49-,50+,51-,52+,53+,54-,55+,56?,61+/m1/s1", "smiles": "C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](Cc2ccc(NC(=O)[C@@H]3CC(=O)NC(=O)N3)cc2)NC(=O)[C@H](NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)NC1=O" }, { "compound_id": 2125298, "pref_name": "STANOZOLOL", "inchikey": "LKAJKIOFIWVMDJ-IYRCEVNGSA-N", "inchi": "InChI=1S/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,24H,4-11H2,1-3H3,(H,22,23)/t14-,15+,16-,17-,19-,20-,21-/m0/s1", "smiles": "C[C@]12Cc3c[nH]nc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O" }, { "compound_id": 2324454, "pref_name": "M-5717", "inchikey": "BENUHBSJOJMZEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H31FN4O2/c28-22-7-8-25-23(17-22)24(27(33)29-9-12-31-10-1-2-11-31)18-26(30-25)21-5-3-20(4-6-21)19-32-13-15-34-16-14-32/h3-8,17-18H,1-2,9-16,19H2,(H,29,33)", "smiles": "O=C(NCCN1CCCC1)c1cc(-c2ccc(CN3CCOCC3)cc2)nc2ccc(F)cc12" }, { "compound_id": 2318564, "pref_name": "TRICHLOROETHANE", "inchikey": "UOCLXMDMGBRAIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3", "smiles": "CC(Cl)(Cl)Cl" }, { "compound_id": 2321532, "pref_name": "GSK-1070916", "inchikey": "QTBWCSQGBMPECM-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)", "smiles": "CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1" }, { "compound_id": 2128571, "pref_name": "TUCATINIB", "inchikey": "SDEAXTCZPQIFQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24N8O2/c1-16-10-17(5-7-22(16)36-19-8-9-34-23(12-19)28-15-30-34)31-24-20-11-18(4-6-21(20)27-14-29-24)32-25-33-26(2,3)13-35-25/h4-12,14-15H,13H2,1-3H3,(H,32,33)(H,27,29,31)", "smiles": "Cc1cc(Nc2ncnc3ccc(NC4=NC(C)(C)CO4)cc23)ccc1Oc1ccn2ncnc2c1" }, { "compound_id": 2122864, "pref_name": "ACETRIZOATE SODIUM", "inchikey": "XFFKZMNPQFASBU-UHFFFAOYSA-M", "inchi": "InChI=1S/C9H6I3NO3.Na.H2O/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16;;/h2H,1H3,(H,13,14)(H,15,16);;1H2/q;+1;/p-1", "smiles": "CC(=O)Nc1c(I)cc(I)c(C(=O)[O-])c1I.O.[Na+]" }, { "compound_id": 2125462, "pref_name": "TIGECYCLINE", "inchikey": "FPZLLRFZJZRHSY-HJYUBDRYSA-N", "inchi": "InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,21-,29-/m0/s1", "smiles": "CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O" }, { "compound_id": 2323674, "pref_name": "2,3-DIMERCAPTO-1-PROPANESULFONIC ACID", "inchikey": "JLVSRWOIZZXQAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)", "smiles": "O=S(=O)(O)CC(S)CS" }, { "compound_id": 2125184, "pref_name": "ROPIVACAINE HYDROCHLORIDE", "inchikey": "NDNSIBYYUOEUSV-RSAXXLAASA-N", "inchi": "InChI=1S/C17H26N2O.ClH/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3;/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20);1H/t15-;/m0./s1", "smiles": "CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C.Cl" }, { "compound_id": 2123555, "pref_name": "CYCLIZINE LACTATE", "inchikey": "JOROEVAWQLGPFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2.C3H6O3/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-2(4)3(5)6/h2-11,18H,12-15H2,1H3;2,4H,1H3,(H,5,6)", "smiles": "CC(O)C(=O)O.CN1CCN(C(c2ccccc2)c2ccccc2)CC1" }, { "compound_id": 2138067, "pref_name": "4'-HYDROXYFENOPROFEN-O-GLUCURONIDE", "inchikey": "FKKQKZNFGTWILG-RFILDUPKSA-N", "inchi": "InChI=1S/C21H22O10/c1-10(11-3-2-4-14(9-11)29-13-7-5-12(22)6-8-13)20(28)31-21-17(25)15(23)16(24)18(30-21)19(26)27/h2-10,15-18,21-25H,1H3,(H,26,27)/t10?,15-,16-,17+,18-,21?/m0/s1", "smiles": "CC(C(=O)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1cccc(Oc2ccc(O)cc2)c1" }, { "compound_id": 2125730, "pref_name": "ALEGLITAZAR", "inchikey": "DAYKLWSKQJBGCS-NRFANRHFSA-N", "inchi": "InChI=1S/C24H23NO5S/c1-15-19(25-23(30-15)16-6-4-3-5-7-16)10-12-29-20-9-8-17(14-21(28-2)24(26)27)22-18(20)11-13-31-22/h3-9,11,13,21H,10,12,14H2,1-2H3,(H,26,27)/t21-/m0/s1", "smiles": "CO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O" }, { "compound_id": 2322008, "pref_name": "GLUCONOLACTONE", "inchikey": "PHOQVHQSTUBQQK-SQOUGZDYSA-N", "inchi": "InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1", "smiles": "O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" }, { "compound_id": 2137814, "pref_name": "4-DEMETHOXY-13(S)-HYDROXYDARUBICIN", "inchikey": "KMIBSUUWQWSRQV-AHJHMENQSA-N", "inchi": "InChI=1S/C26H29NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10-11,15-17,21,28-29,32-34H,7-9,27H2,1-2H3/t10-,11?,15-,16-,17-,21+,26-/m0/s1", "smiles": "CC(O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O" }, { "compound_id": 2320081, "pref_name": "ISPRONICLINE", "inchikey": "RPCVIAXDAUMJJP-PZBABLGHSA-N", "inchi": "InChI=1S/C14H22N2O/c1-11(2)17-14-8-13(9-16-10-14)7-5-6-12(3)15-4/h5,7-12,15H,6H2,1-4H3/b7-5+/t12-/m0/s1", "smiles": "CN[C@@H](C)C/C=C/c1cncc(OC(C)C)c1" }, { "compound_id": 2321313, "pref_name": "PYRANTEL", "inchikey": "YSAUAVHXTIETRK-AATRIKPKSA-N", "inchi": "InChI=1S/C11H14N2S/c1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h2,4-6,9H,3,7-8H2,1H3/b6-5+", "smiles": "CN1CCCN=C1/C=C/c1cccs1" }, { "compound_id": 2126709, "pref_name": "FEXINIDAZOLE", "inchikey": "MIWWSGDADVMLTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N3O3S/c1-14-11(13-7-12(14)15(16)17)8-18-9-3-5-10(19-2)6-4-9/h3-7H,8H2,1-2H3", "smiles": "CSc1ccc(OCc2ncc([N+](=O)[O-])n2C)cc1" }, { "compound_id": 2124824, "pref_name": "OLOPATADINE HYDROCHLORIDE", "inchikey": "HVRLZEKDTUEKQH-NOILCQHBSA-N", "inchi": "InChI=1S/C21H23NO3.ClH/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24;/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24);1H/b18-8-;", "smiles": "CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21.Cl" }, { "compound_id": 2125979, "pref_name": "BICIFADINE", "inchikey": "OFYVIGTWSQPCLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15N/c1-9-2-4-10(5-3-9)12-6-11(12)7-13-8-12/h2-5,11,13H,6-8H2,1H3", "smiles": "Cc1ccc(C23CNCC2C3)cc1" }, { "compound_id": 2123039, "pref_name": "ARFORMOTEROL TARTRATE", "inchikey": "FCSXYHUNDAXDRH-QVRIGTRMSA-N", "inchi": "InChI=1S/C19H24N2O4.C4H6O6/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22;5-1(3(7)8)2(6)4(9)10/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22);1-2,5-6H,(H,7,8)(H,9,10)/t13-,19+;/m1./s1", "smiles": "COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1.O=C(O)C(O)C(O)C(=O)O" }, { "compound_id": 2319398, "pref_name": "IODOHIPPURATE SODIUM I 131", "inchikey": "XYITYKDGJLHYPW-UDYUCQKZSA-M", "inchi": "InChI=1S/C9H8INO3.Na/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13;/h1-4H,5H2,(H,11,14)(H,12,13);/q;+1/p-1/i10+4;", "smiles": "O=C([O-])CNC(=O)c1ccccc1[131I].[Na+]" }, { "compound_id": 2321781, "pref_name": "THREONINE", "inchikey": "AYFVYJQAPQTCCC-GBXIJSLDSA-N", "inchi": "InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1", "smiles": "C[C@@H](O)[C@H](N)C(=O)O" }, { "compound_id": 2128058, "pref_name": "RIMEGEPANT", "inchikey": "KRNAOFGYEFKHPB-ANJVHQHFSA-N", "inchi": "InChI=1S/C28H28F2N6O3/c29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37/h1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37)/t18-,22+,24-/m0/s1", "smiles": "N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F" }, { "compound_id": 2126067, "pref_name": "BRANAPLAM", "inchikey": "STWTUEAWRAIWJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27N5O2/c1-21(2)10-16(11-22(3,4)27-21)29-20-8-7-18(25-26-20)17-6-5-14(9-19(17)28)15-12-23-24-13-15/h5-9,12-13,16,27-28H,10-11H2,1-4H3,(H,23,24)", "smiles": "CC1(C)CC(Oc2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC(C)(C)N1" }, { "compound_id": 2127117, "pref_name": "LACTITOL", "inchikey": "VQHSOMBJVWLPSR-JVCRWLNRSA-N", "inchi": "InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1", "smiles": "OC[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO" }, { "compound_id": 2126335, "pref_name": "CPP-115", "inchikey": "PGVAKHBXGXBOSB-WINKWTMZSA-N", "inchi": "InChI=1S/C7H9F2NO2.ClH/c8-6(9)4-1-3(7(11)12)2-5(4)10;/h3,5H,1-2,10H2,(H,11,12);1H/t3-,5-;/m0./s1", "smiles": "Cl.N[C@H]1C[C@@H](C(=O)O)CC1=C(F)F" }, { "compound_id": 2123916, "pref_name": "ETHCHLORVYNOL", "inchikey": "ZEHYJZXQEQOSON-AATRIKPKSA-N", "inchi": "InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3/b6-5+", "smiles": "C#CC(O)(/C=C/Cl)CC" }, { "compound_id": 2322310, "pref_name": "L-778123", "inchikey": "YNBSQYGTJLIPJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20ClN5O.ClH/c23-19-2-1-3-20(10-19)28-9-8-26(15-22(28)29)14-21-12-25-16-27(21)13-18-6-4-17(11-24)5-7-18;/h1-7,10,12,16H,8-9,13-15H2;1H", "smiles": "Cl.N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1" }, { "compound_id": 2319908, "pref_name": "OMIPALISIB", "inchikey": "CGBJSGAELGCMKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)15-2-4-22-20(10-15)19(7-8-28-22)16-6-9-30-31-14-16/h2-14,32H,1H3", "smiles": "COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F" }, { "compound_id": 2127774, "pref_name": "PF-04457845", "inchikey": "BATCTBJIJJEPHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20F3N5O2/c24-23(25,26)18-6-7-21(27-15-18)33-19-4-1-3-17(14-19)13-16-8-11-31(12-9-16)22(32)29-20-5-2-10-28-30-20/h1-7,10,13-15H,8-9,11-12H2,(H,29,30,32)", "smiles": "O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1" }, { "compound_id": 2126388, "pref_name": "DANOPREVIR", "inchikey": "ZVTDLPBHTSMEJZ-JSZLBQEHSA-N", "inchi": "InChI=1S/C35H46FN5O9S/c1-34(2,3)50-32(45)37-27-13-8-6-4-5-7-11-22-17-35(22,31(44)39-51(47,48)24-14-15-24)38-29(42)28-16-23(19-41(28)30(27)43)49-33(46)40-18-21-10-9-12-26(36)25(21)20-40/h7,9-12,22-24,27-28H,4-6,8,13-20H2,1-3H3,(H,37,45)(H,38,42)(H,39,44)/b11-7-/t22-,23-,27+,28+,35-/m1/s1", "smiles": "CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O" }, { "compound_id": 2123386, "pref_name": "CERIVASTATIN SODIUM", "inchikey": "GPUADMRJQVPIAS-QCVDVZFFSA-M", "inchi": "InChI=1S/C26H34FNO5.Na/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4;/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32);/q;+1/p-1/b11-10+;/t19-,20-;/m1./s1", "smiles": "COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1.[Na+]" }, { "compound_id": 2123481, "pref_name": "CLADRIBINE", "inchikey": "PTOAARAWEBMLNO-KVQBGUIXSA-N", "inchi": "InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1", "smiles": "Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1" }, { "compound_id": 2318830, "pref_name": "ANTAZOLINE PHOSPHATE", "inchikey": "DUIGUKRYYAGJAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3.H3O4P/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16;1-5(2,3)4/h1-10H,11-14H2,(H,18,19);(H3,1,2,3,4)", "smiles": "O=P(O)(O)O.c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1" }, { "compound_id": 2128490, "pref_name": "TIZANIDINE", "inchikey": "XFYDIVBRZNQMJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13)", "smiles": "Clc1ccc2nsnc2c1NC1=NCCN1" }, { "compound_id": 2126149, "pref_name": "CARISBAMATE", "inchikey": "OLBWFRRUHYQABZ-MRVPVSSYSA-N", "inchi": "InChI=1S/C9H10ClNO3/c10-7-4-2-1-3-6(7)8(12)5-14-9(11)13/h1-4,8,12H,5H2,(H2,11,13)/t8-/m1/s1", "smiles": "NC(=O)OC[C@@H](O)c1ccccc1Cl" }, { "compound_id": 2319520, "pref_name": "BFPET F-18", "inchikey": "QWPLCHDPESWJRN-FNNGWQQSSA-N", "inchi": "InChI=1S/C24H19FP/c25-20-16-18-24(19-17-20)26(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-19H/q+1/i25-1", "smiles": "[18F]c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1" }, { "compound_id": 2320938, "pref_name": "BRIMAPITIDE, C-TERMINAL ACID", "inchikey": "HRMVIAFZYCCHGF-BMCUWHFPSA-N", "inchi": "InChI=1S/C164H285N65O41/c1-84(2)77-106(216-139(254)108(79-89-33-10-9-11-34-89)219-146(261)112-48-28-72-225(112)153(268)105(55-58-119(171)235)215-148(263)123(86(5)6)221-147(262)115-51-29-73-226(115)151(266)103(45-25-69-198-163(187)188)213-142(257)110(83-230)220-137(252)100(53-56-117(169)233)201-126(241)90(168)80-121(237)238)138(253)218-109(81-120(172)236)140(255)217-107(78-85(3)4)141(256)222-124(87(7)231)149(264)223-125(88(8)232)155(270)228-75-31-50-114(228)144(259)211-99(44-24-68-197-162(185)186)135(250)212-102(37-14-17-61-167)150(265)224-71-27-47-111(224)145(260)214-104(46-26-70-199-164(189)190)152(267)229-76-32-52-116(229)154(269)227-74-30-49-113(227)143(258)210-98(43-23-67-196-161(183)184)134(249)207-95(40-20-64-193-158(177)178)131(246)206-97(42-22-66-195-160(181)182)133(248)209-101(54-57-118(170)234)136(251)208-96(41-21-65-194-159(179)180)132(247)205-94(39-19-63-192-157(175)176)130(245)204-93(36-13-16-60-166)129(244)203-92(35-12-15-59-165)128(243)202-91(38-18-62-191-156(173)174)127(242)200-82-122(239)240/h9-11,33-34,84-88,90-116,123-125,230-232H,12-32,35-83,165-168H2,1-8H3,(H2,169,233)(H2,170,234)(H2,171,235)(H2,172,236)(H,200,242)(H,201,241)(H,202,243)(H,203,244)(H,204,245)(H,205,247)(H,206,246)(H,207,249)(H,208,251)(H,209,248)(H,210,258)(H,211,259)(H,212,250)(H,213,257)(H,214,260)(H,215,263)(H,216,254)(H,217,255)(H,218,253)(H,219,261)(H,220,252)(H,221,262)(H,222,256)(H,223,264)(H,237,238)(H,239,240)(H4,173,174,191)(H4,175,176,192)(H4,177,178,193)(H4,179,180,194)(H4,181,182,195)(H4,183,184,196)(H4,185,186,197)(H4,187,188,198)(H4,189,190,199)/t87-,88-,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,123+,124+,125+/m0/s1", "smiles": "CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CO)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](N)CC(=O)O)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)NCC(=O)O)[C@H](C)O)[C@H](C)O" }, { "compound_id": 2125282, "pref_name": "SOLRIAMFETOL", "inchikey": "UCTRAOBQFUDCSR-SECBINFHSA-N", "inchi": "InChI=1S/C10H14N2O2/c11-9(7-14-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H2,12,13)/t9-/m1/s1", "smiles": "NC(=O)OC[C@H](N)Cc1ccccc1" }, { "compound_id": 2123573, "pref_name": "DACARBAZINE", "inchikey": "FDKXTQMXEQVLRF-ZHACJKMWSA-N", "inchi": "InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3H,1-2H3,(H2,7,13)(H,8,9)/b11-10+", "smiles": "CN(C)/N=N/c1[nH]cnc1C(N)=O" }, { "compound_id": 2128215, "pref_name": "SITAXENTAN", "inchikey": "PHWXUGHIIBDVKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClN2O6S2/c1-9-5-13-14(26-8-25-13)7-11(9)6-12(22)17-15(3-4-28-17)29(23,24)21-18-16(19)10(2)20-27-18/h3-5,7,21H,6,8H2,1-2H3", "smiles": "Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2" }, { "compound_id": 2126724, "pref_name": "FIPAMEZOLE", "inchikey": "KXSUAWAUCNFBQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15FN2/c1-2-14(13-8-16-9-17-13)6-10-3-4-12(15)5-11(10)7-14/h3-5,8-9H,2,6-7H2,1H3,(H,16,17)", "smiles": "CCC1(c2c[nH]cn2)Cc2ccc(F)cc2C1" }, { "compound_id": 2123415, "pref_name": "CHLOROQUINE HYDROCHLORIDE", "inchikey": "PTGMKRAMUHJZFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26ClN3.ClH/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);1H", "smiles": "CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.Cl" }, { "compound_id": 2125172, "pref_name": "RIVAROXABAN", "inchikey": "KGFYHTZWPPHNLQ-AWEZNQCLSA-N", "inchi": "InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m0/s1", "smiles": "O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1" }, { "compound_id": 2127071, "pref_name": "ITACITINIB", "inchikey": "KTBSXLIQKWEBRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H23F4N9O/c27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-9-3-17(4-10-37)38-13-25(14-38,5-6-31)39-12-16(11-36-39)21-19-2-8-33-23(19)35-15-34-21/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35)", "smiles": "N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1" }, { "compound_id": 2138210, "pref_name": "31-O-DESMETHYL TACROLIMUS (M-II)", "inchikey": "VHOPGJHKSPGXIZ-NURRSENYSA-N", "inchi": "InChI=1S/C43H67NO12/c1-9-12-30-18-24(2)17-25(3)19-36(53-7)39-37(54-8)21-27(5)43(52,56-39)40(49)41(50)44-16-11-10-13-31(44)42(51)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(48)22-29/h9,18,20,25,27-33,35-39,45-46,48,52H,1,10-17,19,21-23H2,2-8H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32+,33-,35+,36-,37-,38+,39+,43+/m0/s1", "smiles": "C=CC[C@@H]1/C=C(\\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](O)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC" }, { "compound_id": 2321610, "pref_name": "DIFELIKEFALIN", "inchikey": "FWMNVWWHGCHHJJ-SKKKGAJSSA-N", "inchi": "InChI=1S/C36H53N7O6/c1-24(2)21-29(32(45)40-28(15-9-10-18-37)34(47)43-19-16-36(39,17-20-43)35(48)49)42-33(46)30(23-26-13-7-4-8-14-26)41-31(44)27(38)22-25-11-5-3-6-12-25/h3-8,11-14,24,27-30H,9-10,15-23,37-39H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)(H,48,49)/t27-,28-,29-,30-/m1/s1", "smiles": "CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1" }, { "compound_id": 2123759, "pref_name": "DOXYCYCLINE HYCLATE", "inchikey": "JRNIHERUNQWMMW-WBYAVNBMSA-N", "inchi": "InChI=1S/C22H24N2O8.C2H6O.ClH.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;1-2-3;;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);3H,2H2,1H3;1H;1H2/t7-,10+,14+,15-,17-,22-;;;/m0.../s1", "smiles": "CCO.C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.Cl.O" }, { "compound_id": 2128319, "pref_name": "TACEDINALINE", "inchikey": "VAZAPHZUAVEOMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N3O2/c1-10(19)17-12-8-6-11(7-9-12)15(20)18-14-5-3-2-4-13(14)16/h2-9H,16H2,1H3,(H,17,19)(H,18,20)", "smiles": "CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1" }, { "compound_id": 2319054, "pref_name": "NIVOCASAN", "inchikey": "VYFGDLGHHBUDTQ-ZLGUVYLKSA-N", "inchi": "InChI=1S/C21H22FN3O5/c1-12(2)20(19(27)24-16-9-17(26)29-21(16,28)11-22)10-15(25-30-20)18-14-6-4-3-5-13(14)7-8-23-18/h3-8,12,16,28H,9-11H2,1-2H3,(H,24,27)/t16-,20+,21+/m0/s1", "smiles": "CC(C)[C@@]1(C(=O)N[C@H]2CC(=O)O[C@]2(O)CF)CC(c2nccc3ccccc23)=NO1" }, { "compound_id": 2128607, "pref_name": "UT-231B", "inchikey": "BBIRATBJZBAXFS-ZOBORPQBSA-N", "inchi": "InChI=1S/C14H29NO4/c1-3-19-9-7-5-4-6-8-15-10-12(16)14(18)13(17)11(15)2/h11-14,16-18H,3-10H2,1-2H3/t11-,12+,13+,14-/m1/s1", "smiles": "CCOCCCCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1C" }, { "compound_id": 2133377, "pref_name": "DEXMETHYLPHENIDATE", "inchikey": "DUGOZIWVEXMGBE-CHWSQXEVSA-N", "inchi": "InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13-/m1/s1", "smiles": "COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1" }, { "compound_id": 2128449, "pref_name": "THIAMPHENICOL", "inchikey": "OTVAEFIXJLOWRX-NXEZZACHSA-N", "inchi": "InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m1/s1", "smiles": "CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1" }, { "compound_id": 2127931, "pref_name": "PROPIVERINE", "inchikey": "QPCVHQBVMYCJOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H29NO3/c1-3-18-26-23(19-10-6-4-7-11-19,20-12-8-5-9-13-20)22(25)27-21-14-16-24(2)17-15-21/h4-13,21H,3,14-18H2,1-2H3", "smiles": "CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1" }, { "compound_id": 2124113, "pref_name": "GLUTETHIMIDE", "inchikey": "JMBQKKAJIKAWKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15NO2/c1-2-13(10-6-4-3-5-7-10)9-8-11(15)14-12(13)16/h3-7H,2,8-9H2,1H3,(H,14,15,16)", "smiles": "CCC1(c2ccccc2)CCC(=O)NC1=O" }, { "compound_id": 2125036, "pref_name": "PRALATREXATE", "inchikey": "OGSBUKJUDHAQEA-WMCAAGNKSA-N", "inchi": "InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)/t14?,16-/m0/s1", "smiles": "C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1" }, { "compound_id": 2126912, "pref_name": "HETROMBOPAG", "inchikey": "BDGGFTDRPHKXFC-QYQHSDTDSA-N", "inchi": "InChI=1S/C25H22N4O5/c1-14-22(24(31)29(28-14)17-10-9-15-5-2-3-6-16(15)13-17)27-26-19-8-4-7-18(23(19)30)20-11-12-21(34-20)25(32)33/h4,7-13,26,30H,2-3,5-6H2,1H3,(H,32,33)/b27-22-", "smiles": "CC1=NN(c2ccc3c(c2)CCCC3)C(=O)/C1=N\\Nc1cccc(-c2ccc(C(=O)O)o2)c1O" }, { "compound_id": 2125234, "pref_name": "SILDENAFIL CITRATE", "inchikey": "DEIYFTQMQPDXOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30N6O4S.C6H8O7/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28;7-3(8)1-6(13,5(11)12)2-4(9)10/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)", "smiles": "CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12.O=C(O)CC(O)(CC(=O)O)C(=O)O" }, { "compound_id": 2137898, "pref_name": "2-HYDROXY-3-[4-(2-METHOXYETHYL)PHENOXY]PROPIONIC ACID", "inchikey": "PQIWJWWULVHOAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O5/c1-16-7-6-9-2-4-10(5-3-9)17-8-11(13)12(14)15/h2-5,11,13H,6-8H2,1H3,(H,14,15)", "smiles": "COCCc1ccc(OCC(O)C(=O)O)cc1" }, { "compound_id": 2318908, "pref_name": "FLORBETABEN F18", "inchikey": "NCWZOASIUQVOFA-FWZJPQCDSA-N", "inchi": "InChI=1S/C21H26FNO3/c1-23-20-8-4-18(5-9-20)2-3-19-6-10-21(11-7-19)26-17-16-25-15-14-24-13-12-22/h2-11,23H,12-17H2,1H3/b3-2+/i22-1", "smiles": "CNc1ccc(/C=C/c2ccc(OCCOCCOCC[18F])cc2)cc1" }, { "compound_id": 2126251, "pref_name": "CILNIDIPINE", "inchikey": "KJEBULYHNRNJTE-DHZHZOJOSA-N", "inchi": "InChI=1S/C27H28N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17,25,28H,14-16H2,1-3H3/b11-8+", "smiles": "COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1" }, { "compound_id": 2137881, "pref_name": "2',3'-DIDEOXYCYTIDINE-5'-MONOPHOSPHATE", "inchikey": "RAJMXAZJKUGYGW-POYBYMJQSA-N", "inchi": "InChI=1S/C9H14N3O6P/c10-7-3-4-12(9(13)11-7)8-2-1-6(18-8)5-17-19(14,15)16/h3-4,6,8H,1-2,5H2,(H2,10,11,13)(H2,14,15,16)/t6-,8+/m0/s1", "smiles": "Nc1ccn([C@H]2CC[C@@H](COP(=O)(O)O)O2)c(=O)n1" }, { "compound_id": 2124038, "pref_name": "FLUTICASONE FUROATE", "inchikey": "XTULMSXFIHGYFS-VLSRWLAYSA-N", "inchi": "InChI=1S/C27H29F3O6S/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(34)37-13-28)36-22(33)20-5-4-8-35-20/h4-8,10,14,16-17,19,21,32H,9,11-13H2,1-3H3/t14-,16+,17+,19+,21+,24+,25+,26+,27+/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF" }, { "compound_id": 2137836, "pref_name": "PHENOBARBITAL-N-GLUCOSIDE", "inchikey": "KKRIJCSEOJCKLM-KBBLASEFSA-N", "inchi": "InChI=1S/C18H22N2O8/c1-2-18(9-6-4-3-5-7-9)15(25)19-17(27)20(16(18)26)14-13(24)12(23)11(22)10(8-21)28-14/h3-7,10-14,21-24H,2,8H2,1H3,(H,19,25,27)/t10-,11-,12+,13-,14-,18?/m1/s1", "smiles": "CCC1(c2ccccc2)C(=O)NC(=O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O" }, { "compound_id": 2319473, "pref_name": "ASPIRIN DL-LYSINE", "inchikey": "JJBCTCGUOQYZHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O4.C6H14N2O2/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;7-4-2-1-3-5(8)6(9)10/h2-5H,1H3,(H,11,12);5H,1-4,7-8H2,(H,9,10)", "smiles": "CC(=O)Oc1ccccc1C(=O)O.NCCCCC(N)C(=O)O" }, { "compound_id": 2321519, "pref_name": "METFORMIN XR", "inchikey": "LJVNRPAERZRHDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11N5/c1-8-4(7)9(2)3(5)6/h1-2H3,(H3,5,6)(H2,7,8)", "smiles": "C/N=C(\\N)N(C)C(=N)N" }, { "compound_id": 2318838, "pref_name": "MINOPAFANT", "inchikey": "IXRMFSBOHHRXSS-YPMTVOEDSA-N", "inchi": "InChI=1S/C46H72N4O9.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-31-47-44(52)59-39-29-33-49(34-30-39)45(53)57-36-40(55-3)37-58-46(54)50(35-38-26-23-25-32-48(38)6-2)43(51)41-27-21-22-28-42(41)56-4;/h21-23,25-28,32,39-40H,5-20,24,29-31,33-37H2,1-4H3;1H/t40-;/m1./s1", "smiles": "CCCCCCCCCCCCCCCCCCNC(=O)OC1CCN(C(=O)OC[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(=O)c2ccccc2OC)OC)CC1.[Cl-]" }, { "compound_id": 2128011, "pref_name": "REFAMETINIB", "inchikey": "RDSACQWTXKSHJT-NSHDSACASA-N", "inchi": "InChI=1S/C19H20F3IN2O5S/c1-30-15-7-13(21)16(22)18(24-14-3-2-10(23)6-12(14)20)17(15)25-31(28,29)19(4-5-19)8-11(27)9-26/h2-3,6-7,11,24-27H,4-5,8-9H2,1H3/t11-/m0/s1", "smiles": "COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(C[C@H](O)CO)CC1" }, { "compound_id": 2324613, "pref_name": "EA-230", "inchikey": "DXRXYJYFADHAPA-AUTRQRHGSA-N", "inchi": "InChI=1S/C15H27N5O6/c1-7(2)12(15(25)26)20-11(22)6-18-14(24)9(4-5-10(17)21)19-13(23)8(3)16/h7-9,12H,4-6,16H2,1-3H3,(H2,17,21)(H,18,24)(H,19,23)(H,20,22)(H,25,26)/t8-,9-,12-/m0/s1", "smiles": "CC(C)[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)N)C(=O)O" }, { "compound_id": 2319609, "pref_name": "DASABUVIR SODIUM", "inchikey": "SJHKKWUESHNTBB-UHFFFAOYSA-M", "inchi": "InChI=1S/C26H27N3O5S.Na.H2O/c1-26(2,3)22-15-20(29-11-10-23(30)27-25(29)31)14-21(24(22)34-4)18-7-6-17-13-19(28-35(5,32)33)9-8-16(17)12-18;;/h6-15,28H,1-5H3,(H,27,30,31);;1H2/q;+1;/p-1", "smiles": "COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[n-]c2=O)cc1C(C)(C)C.O.[Na+]" }, { "compound_id": 2123707, "pref_name": "DILTIAZEM MALATE", "inchikey": "IUSFTUWHKCSCDY-BHDTVMLSSA-N", "inchi": "InChI=1S/C22H26N2O4S.C4H6O5/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3;5-2(4(8)9)1-3(6)7/h5-12,20-21H,13-14H2,1-4H3;2,5H,1H2,(H,6,7)(H,8,9)/t20-,21+;/m1./s1", "smiles": "COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.O=C(O)CC(O)C(=O)O" }, { "compound_id": 2318640, "pref_name": "SODIUM FLUORIDE F 18", "inchikey": "PUZPDOWCWNUUKD-ULWFUOSBSA-M", "inchi": "InChI=1S/FH.Na/h1H;/q;+1/p-1/i1-1;", "smiles": "[18F-].[Na+]" }, { "compound_id": 2127940, "pref_name": "PRX-03140", "inchikey": "SCHKZZSVELPJKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27N3O3S/c1-13(2)22-18(25)15(16(23)14-7-12-26-19(14)22)17(24)20-8-6-11-21-9-4-3-5-10-21/h7,12-13,23H,3-6,8-11H2,1-2H3,(H,20,24)", "smiles": "CC(C)n1c(=O)c(C(=O)NCCCN2CCCCC2)c(O)c2ccsc21" }, { "compound_id": 2321279, "pref_name": "NOXYTIOLIN", "inchikey": "JLMHZVYLAQPMOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8N2OS/c1-4-3(7)5-2-6/h6H,2H2,1H3,(H2,4,5,7)", "smiles": "CNC(=S)NCO" }, { "compound_id": 2321759, "pref_name": "METAPROTERENOL", "inchikey": "LMOINURANNBYCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3", "smiles": "CC(C)NCC(O)c1cc(O)cc(O)c1" }, { "compound_id": 2124641, "pref_name": "METHYLENE BLUE", "inchikey": "RBTBFTRPCNLSDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1", "smiles": "CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1" }, { "compound_id": 2318604, "pref_name": "SIMENEPAG ISOPROPYL", "inchikey": "MSIIJNOQQWRTFC-GGAORHGYSA-N", "inchi": "InChI=1S/C26H35NO5S/c1-4-5-6-7-23(28)19-8-10-20(11-9-19)27-21(12-15-25(27)29)16-31-17-22-13-14-24(33-22)26(30)32-18(2)3/h8-11,13-14,18,21,23,28H,4-7,12,15-17H2,1-3H3/t21-,23+/m1/s1", "smiles": "CCCCC[C@H](O)c1ccc(N2C(=O)CC[C@@H]2COCc2ccc(C(=O)OC(C)C)s2)cc1" }, { "compound_id": 2125663, "pref_name": "ABP-700", "inchikey": "DRAFVCKNYNQOKR-GFCCVEGCSA-N", "inchi": "InChI=1S/C17H18N2O4/c1-12(13-6-4-3-5-7-13)19-11-18-10-14(19)15(20)23-17(8-9-17)16(21)22-2/h3-7,10-12H,8-9H2,1-2H3/t12-/m1/s1", "smiles": "COC(=O)C1(OC(=O)c2cncn2[C@H](C)c2ccccc2)CC1" }, { "compound_id": 2324049, "pref_name": "AMOROLFINE", "inchikey": "MQHLMHIZUIDKOO-AYHJJNSGSA-N", "inchi": "InChI=1S/C21H35NO/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22/h8-11,16-18H,7,12-15H2,1-6H3/t16?,17-,18+", "smiles": "CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1" }, { "compound_id": 2138001, "pref_name": "7-DEOXYAGLYCONE", "inchikey": "ZUFQFGSMHXKORU-YUNKPMOVSA-N", "inchi": "InChI=1S/C20H16O7/c1-8(21)20(27)6-11-13(12(22)7-20)19(26)15-14(18(11)25)16(23)9-4-2-3-5-10(9)17(15)24/h2-5,12,22,25-27H,6-7H2,1H3/t12-,20-/m0/s1", "smiles": "CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O)C1)C(=O)c1ccccc1C3=O" }, { "compound_id": 2123042, "pref_name": "ARIPIPRAZOLE", "inchikey": "CEUORZQYGODEFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)", "smiles": "O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1" }, { "compound_id": 2137918, "pref_name": "HYDROXYISOBUTYL DERIVATIVE", "inchikey": "RDURPJVQMHMFAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2O7/c1-10-14(17(22)23)16(12-7-5-6-8-13(12)21(26)27)15(11(2)20-10)18(24)28-9-19(3,4)25/h5-8,16,20,25H,9H2,1-4H3,(H,22,23)", "smiles": "CC1=C(C(=O)O)C(c2ccccc2[N+](=O)[O-])C(C(=O)OCC(C)(C)O)=C(C)N1" }, { "compound_id": 2126629, "pref_name": "ERITORAN TETRASODIUM", "inchikey": "XMDDXEUELOMXTG-PQMIVFDKSA-J", "inchi": "InChI=1S/C65H124N2O19P2.4Na/c1-7-11-15-19-22-25-26-27-28-29-30-32-34-38-42-46-55(69)66-58-61(81-49-47-53(78-5)45-41-36-18-14-10-4)62(85-87(72,73)74)65(79-6)84-63(58)82-51-54-59(71)60(80-48-43-39-35-24-21-17-13-9-3)57(64(83-54)86-88(75,76)77)67-56(70)50-52(68)44-40-37-33-31-23-20-16-12-8-2;;;;/h25-26,53-54,57-65,71H,7-24,27-51H2,1-6H3,(H,66,69)(H,67,70)(H2,72,73,74)(H2,75,76,77);;;;/q;4*+1/p-4/b26-25-;;;;/t53-,54-,57-,58-,59-,60-,61-,62+,63-,64-,65+;;;;/m1..../s1", "smiles": "CCCCCC/C=C\\CCCCCCCCCC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](NC(=O)CC(=O)CCCCCCCCCCC)[C@@H](OCCCCCCCCCC)[C@@H]2O)O[C@H](OC)[C@@H](OP(=O)([O-])[O-])[C@@H]1OCC[C@@H](CCCCCCC)OC.[Na+].[Na+].[Na+].[Na+]" }, { "compound_id": 2128562, "pref_name": "TRORILUZOLE", "inchikey": "YBZSGIWIPOUSHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16F3N5O4S/c1-23(13(26)6-20-11(24)5-19)7-12(25)22-14-21-9-3-2-8(4-10(9)28-14)27-15(16,17)18/h2-4H,5-7,19H2,1H3,(H,20,24)(H,21,22,25)", "smiles": "CN(CC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1)C(=O)CNC(=O)CN" }, { "compound_id": 2127803, "pref_name": "PF-06840003", "inchikey": "MXKLDYKORJEOPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9FN2O2/c13-6-1-2-10-7(3-6)9(5-14-10)8-4-11(16)15-12(8)17/h1-3,5,8,14H,4H2,(H,15,16,17)", "smiles": "O=C1CC(c2c[nH]c3ccc(F)cc23)C(=O)N1" }, { "compound_id": 2124117, "pref_name": "GLYCINE", "inchikey": "DHMQDGOQFOQNFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)", "smiles": "NCC(=O)O" }, { "compound_id": 2324124, "pref_name": "DELAVIRDINE MESYLATE", "inchikey": "MEPNHSOMXMALDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N6O3S.CH4O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20;1-5(2,3)4/h4-8,13-15,24-26H,9-12H2,1-3H3;1H3,(H,2,3,4)", "smiles": "CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1.CS(=O)(=O)O" }, { "compound_id": 2125900, "pref_name": "AZIMILIDE DIHYDROCHLORIDE", "inchikey": "XTINZQHESFQVNE-SRTPWMEPSA-N", "inchi": "InChI=1S/C23H28ClN5O3.ClH/c1-26-12-14-27(15-13-26)10-2-3-11-28-22(30)17-29(23(28)31)25-16-20-8-9-21(32-20)18-4-6-19(24)7-5-18;/h4-9,16H,2-3,10-15,17H2,1H3;1H/b25-16+;", "smiles": "CN1CCN(CCCCN2C(=O)CN(/N=C/c3ccc(-c4ccc(Cl)cc4)o3)C2=O)CC1.Cl" }, { "compound_id": 2320078, "pref_name": "CENISERTIB", "inchikey": "KSOVGRCOLZZTPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30FN7O/c1-14-11-17(5-6-19(14)32-9-7-31(2)8-10-32)28-24-27-13-18(25)23(30-24)29-21-16-4-3-15(12-16)20(21)22(26)33/h3-6,11,13,15-16,20-21H,7-10,12H2,1-2H3,(H2,26,33)(H2,27,28,29,30)", "smiles": "Cc1cc(Nc2ncc(F)c(NC3C4C=CC(C4)C3C(N)=O)n2)ccc1N1CCN(C)CC1" }, { "compound_id": 2125988, "pref_name": "BIMIRALISIB", "inchikey": "ADGGYDAFIHSYFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20F3N7O2/c18-17(19,20)12-9-13(21)22-10-11(12)14-23-15(26-1-5-28-6-2-26)25-16(24-14)27-3-7-29-8-4-27/h9-10H,1-8H2,(H2,21,22)", "smiles": "Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1" }, { "compound_id": 2319663, "pref_name": "GORALATIDE", "inchikey": "HJDRXEQUFWLOGJ-AJNGGQMLSA-N", "inchi": "InChI=1S/C20H33N5O9/c1-11(27)22-14(10-26)18(31)24-13(9-16(28)29)17(30)23-12(5-2-3-7-21)19(32)25-8-4-6-15(25)20(33)34/h12-15,26H,2-10,21H2,1H3,(H,22,27)(H,23,30)(H,24,31)(H,28,29)(H,33,34)/t12-,13-,14-,15-/m0/s1", "smiles": "CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O" }, { "compound_id": 2124884, "pref_name": "PAMIDRONATE DISODIUM", "inchikey": "CZYWHNTUXNGDGR-UHFFFAOYSA-L", "inchi": "InChI=1S/C3H11NO7P2.2Na.5H2O/c4-2-1-3(5,12(6,7)8)13(9,10)11;;;;;;;/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11);;;5*1H2/q;2*+1;;;;;/p-2", "smiles": "NCCC(O)(P(=O)([O-])O)P(=O)([O-])O.O.O.O.O.O.[Na+].[Na+]" }, { "compound_id": 2318904, "pref_name": "ACESULFAME", "inchikey": "YGCFIWIQZPHFLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6)", "smiles": "CC1=CC(=O)NS(=O)(=O)O1" }, { "compound_id": 2125645, "pref_name": "552-02", "inchikey": "ZYOATBKPEFZNGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26ClN7O4.CH4O3S/c20-15-17(22)26-16(21)14(25-15)18(30)27-19(23)24-8-2-1-3-11-4-6-13(7-5-11)31-10-12(29)9-28;1-5(2,3)4/h4-7,12,28-29H,1-3,8-10H2,(H4,21,22,26)(H3,23,24,27,30);1H3,(H,2,3,4)", "smiles": "CS(=O)(=O)O.N=C(NCCCCc1ccc(OCC(O)CO)cc1)NC(=O)c1nc(Cl)c(N)nc1N" }, { "compound_id": 2125602, "pref_name": "VINORELBINE TARTRATE", "inchikey": "CILBMBUYJCWATM-UDRBCWGGSA-N", "inchi": "InChI=1S/C45H54N4O8.2C4H6O6/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7;2*5-1(3(7)8)2(6)4(9)10/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t28-,37-,38+,39+,42+,43+,44-,45-;;/m0../s1", "smiles": "CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O" }, { "compound_id": 2138259, "pref_name": "PROPRANOLOL-O-GLUCURONIDE", "inchikey": "PCALHJGQCKATMK-XNBWOFMBSA-N", "inchi": "InChI=1S/C22H29NO8/c1-12(2)23-10-14(11-29-16-9-5-7-13-6-3-4-8-15(13)16)30-22-19(26)17(24)18(25)20(31-22)21(27)28/h3-9,12,14,17-20,22-26H,10-11H2,1-2H3,(H,27,28)/t14-,17-,18-,19+,20-,22?/m0/s1", "smiles": "CC(C)NC[C@@H](COc1cccc2ccccc12)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O" }, { "compound_id": 2320742, "pref_name": "MILCICLIB", "inchikey": "RXZMYLDMFYNEIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32N8O/c1-25(2)14-16-15-27-24(29-20(16)22-19(25)21(23(34)26-3)30-32(22)5)28-17-6-8-18(9-7-17)33-12-10-31(4)11-13-33/h6-9,15H,10-14H2,1-5H3,(H,26,34)(H,27,28,29)", "smiles": "CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2" }, { "compound_id": 2128622, "pref_name": "VALTORCITABINE", "inchikey": "VFCYZPOEGWLYRM-QCZKYFFMSA-N", "inchi": "InChI=1S/C14H22N4O5/c1-7(2)12(16)13(20)23-8-5-11(22-9(8)6-19)18-4-3-10(15)17-14(18)21/h3-4,7-9,11-12,19H,5-6,16H2,1-2H3,(H2,15,17,21)/t8-,9+,11+,12+/m1/s1", "smiles": "CC(C)[C@H](N)C(=O)O[C@@H]1C[C@@H](n2ccc(N)nc2=O)O[C@H]1CO" }, { "compound_id": 2128158, "pref_name": "SELADELPAR", "inchikey": "JWHYSEDOYMYMNM-QGZVFWFLSA-N", "inchi": "InChI=1S/C21H23F3O5S/c1-3-27-17(11-28-16-6-4-15(5-7-16)21(22,23)24)13-30-18-8-9-19(14(2)10-18)29-12-20(25)26/h4-10,17H,3,11-13H2,1-2H3,(H,25,26)/t17-/m1/s1", "smiles": "CCO[C@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1" }, { "compound_id": 2138243, "pref_name": "2-[2-CHLORO-4-(5-FLUORO-2-METHYL-BENZOYLAMINO)-BENZOYLAMINO]-BENZOIC ACID", "inchikey": "KQIRJHRSAQSCKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16ClFN2O4/c1-12-6-7-13(24)10-17(12)21(28)25-14-8-9-15(18(23)11-14)20(27)26-19-5-3-2-4-16(19)22(29)30/h2-11H,1H3,(H,25,28)(H,26,27)(H,29,30)", "smiles": "Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)O)c(Cl)c1" }, { "compound_id": 2124598, "pref_name": "MESNA", "inchikey": "ZNEWHQLOPFWXOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)", "smiles": "O=S(=O)(O)CCS" }, { "compound_id": 2320598, "pref_name": "BENZIODARONE", "inchikey": "CZCHIEJNWPNBDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12I2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3", "smiles": "CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1" }, { "compound_id": 2131962, "pref_name": "TEGOPRAZAN", "inchikey": "CLIQCDHNPDMGSL-HNNXBMFYSA-N", "inchi": "InChI=1S/C20H19F2N3O3/c1-10-23-14-6-11(20(26)25(2)3)7-17(19(14)24-10)28-15-4-5-27-16-9-12(21)8-13(22)18(15)16/h6-9,15H,4-5H2,1-3H3,(H,23,24)/t15-/m0/s1", "smiles": "Cc1nc2cc(C(=O)N(C)C)cc(O[C@H]3CCOc4cc(F)cc(F)c43)c2[nH]1" }, { "compound_id": 2128271, "pref_name": "SPIRADOLINE", "inchikey": "NYKCGQQJNVPOLU-ONTIZHBOSA-N", "inchi": "InChI=1S/C22H30Cl2N2O2/c1-25(21(27)14-16-5-6-17(23)18(24)13-16)19-7-9-22(8-4-12-28-22)15-20(19)26-10-2-3-11-26/h5-6,13,19-20H,2-4,7-12,14-15H2,1H3/t19-,20-,22-/m0/s1", "smiles": "CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1" }, { "compound_id": 2322044, "pref_name": "ETHYLENEDIAMINE", "inchikey": "PIICEJLVQHRZGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H8N2/c3-1-2-4/h1-4H2", "smiles": "NCCN" }, { "compound_id": 2319668, "pref_name": "ORGANON", "inchikey": "HDTXDTWVQLQAMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H35N3O3/c1-18(2)24(32-25-17-21(31-4)10-9-19(25)3)13-16-28-14-11-20(12-15-28)29-23-8-6-5-7-22(23)27-26(29)30/h5-10,17-18,20,24H,11-16H2,1-4H3,(H,27,30)", "smiles": "COc1ccc(C)c(OC(CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(C)C)c1" }, { "compound_id": 2323919, "pref_name": "FOSDENOPTERIN HYDROBROMIDE", "inchikey": "GGLKTKQOHMCQHF-UNHNTEMGSA-N", "inchi": "InChI=1S/C10H14N5O8P.BrH.2H2O/c11-9-14-6-3(7(16)15-9)12-4-8(13-6)22-2-1-21-24(19,20)23-5(2)10(4,17)18;;;/h2,4-5,8,12,17-18H,1H2,(H,19,20)(H4,11,13,14,15,16);1H;2*1H2/t2-,4-,5+,8-;;;/m1.../s1", "smiles": "Br.Nc1nc(=O)c2c([nH]1)N[C@@H]1O[C@@H]3COP(=O)(O)O[C@@H]3C(O)(O)[C@@H]1N2.O.O" }, { "compound_id": 2138007, "pref_name": "10,2-DIHYDROXYNORTRIPTYLINE", "inchikey": "AVWDSLYNHVKVAE-APSNUPSMSA-N", "inchi": "InChI=1S/C19H21NO2/c1-20-10-4-7-16-15-9-8-14(21)11-13(15)12-19(22)18-6-3-2-5-17(16)18/h2-3,5-9,11,19-22H,4,10,12H2,1H3/b16-7-", "smiles": "CNCC/C=C1/c2ccc(O)cc2CC(O)c2ccccc21" }, { "compound_id": 2126034, "pref_name": "BMS-919373", "inchikey": "XGKULQQVQWCASY-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20N6O2S/c26-34(32,33)20-13-18(14-27-16-20)24-30-22-11-6-10-21(17-7-2-1-3-8-17)23(22)25(31-24)29-15-19-9-4-5-12-28-19/h1-14,16H,15H2,(H2,26,32,33)(H,29,30,31)", "smiles": "NS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1" }, { "compound_id": 2323659, "pref_name": "FLUOXETINE HYDROCHLORIDE", "inchikey": "GIYXAJPCNFJEHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18F3NO.ClH/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20;/h2-10,16,21H,11-12H2,1H3;1H", "smiles": "CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1.Cl" }, { "compound_id": 2320529, "pref_name": "VIXOTRIGINE", "inchikey": "JESCETIFNOFKEU-SJORKVTESA-N", "inchi": "InChI=1S/C18H19FN2O2/c19-15-4-2-1-3-13(15)11-23-14-7-5-12(6-8-14)16-9-10-17(21-16)18(20)22/h1-8,16-17,21H,9-11H2,(H2,20,22)/t16-,17+/m1/s1", "smiles": "NC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1" }, { "compound_id": 2321360, "pref_name": "COLFOSCERIL PALMITATE", "inchikey": "KILNVBDSWZSGLL-KXQOOQHDSA-N", "inchi": "InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/t38-/m1/s1", "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC" }, { "compound_id": 2319430, "pref_name": "LEVAMLODIPINE", "inchikey": "HTIQEAQVCYTUBX-KRWDZBQOSA-N", "inchi": "InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3/t17-/m0/s1", "smiles": "CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl" }, { "compound_id": 2323613, "pref_name": ".ALPHA.-R-LIPOIC ACID CHOLINE ESTER CHLORIDE", "inchikey": "QMADNKDMPGZUKN-UTONKHPSSA-M", "inchi": "InChI=1S/C13H26NO2S2.ClH/c1-14(2,3)9-10-16-13(15)7-5-4-6-12-8-11-17-18-12;/h12H,4-11H2,1-3H3;1H/q+1;/p-1/t12-;/m1./s1", "smiles": "C[N+](C)(C)CCOC(=O)CCCC[C@@H]1CCSS1.[Cl-]" }, { "compound_id": 2124029, "pref_name": "FLUPHENAZINE HYDROCHLORIDE", "inchikey": "CUXQPMGPJPHNFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26F3N3OS.ClH/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29;/h1-2,4-7,16,29H,3,8-15H2;1H", "smiles": "Cl.OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1" }, { "compound_id": 2323797, "pref_name": "AZD-8418", "inchikey": "MCPBSUCAISQZQK-JTQLQIEISA-N", "inchi": "InChI=1S/C19H20ClN3O3/c1-10(11-4-5-11)23-9-13-6-12(7-14(20)17(13)19(23)25)16-8-15(21-26-16)18(24)22(2)3/h6-8,10-11H,4-5,9H2,1-3H3/t10-/m0/s1", "smiles": "C[C@@H](C1CC1)N1Cc2cc(-c3cc(C(=O)N(C)C)no3)cc(Cl)c2C1=O" }, { "compound_id": 2123578, "pref_name": "DALBAVANCIN HYDROCHLORIDE", "inchikey": "PEXPCJWLNBNBNT-AXKGEONOSA-N", "inchi": "InChI=1S/C88H100Cl2N10O28.ClH/c1-38(2)13-10-8-6-7-9-11-14-61(106)94-70-73(109)75(111)78(86(120)121)128-87(70)127-77-58-31-43-32-59(77)124-55-24-19-42(29-50(55)89)71(107)69-85(119)98-67(80(114)92-25-12-26-100(4)5)48-33-44(102)34-57(125-88-76(112)74(110)72(108)60(37-101)126-88)62(48)47-28-40(17-22-52(47)103)65(82(116)99-69)95-83(117)66(43)96-84(118)68-49-35-46(36-54(105)63(49)90)123-56-30-41(18-23-53(56)104)64(91-3)81(115)93-51(79(113)97-68)27-39-15-20-45(122-58)21-16-39;/h15-24,28-36,38,51,60,64-76,78,87-88,91,101-105,107-112H,6-14,25-27,37H2,1-5H3,(H,92,114)(H,93,115)(H,94,106)(H,95,117)(H,96,118)(H,97,113)(H,98,119)(H,99,116)(H,120,121);1H/t51-,60-,64-,65-,66-,67+,68+,69+,70-,71-,72-,73-,74+,75+,76+,78+,87-,88+;/m1./s1", "smiles": "CN[C@H]1C(=O)N[C@@H]2Cc3ccc(cc3)Oc3cc4cc(c3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3NC(=O)CCCCCCCCC(C)C)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc(O)cc1[C@@H](C(=O)NCCCN(C)C)NC3=O.Cl" }, { "compound_id": 2123822, "pref_name": "ENALAPRILAT", "inchikey": "LZFZMUMEGBBDTC-QEJZJMRPSA-N", "inchi": "InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1", "smiles": "C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O" }, { "compound_id": 2321248, "pref_name": "CGM-097", "inchikey": "CLRSLRWKONPSRQ-IIPSPAQQSA-N", "inchi": "InChI=1S/C38H47ClN4O4/c1-25(2)47-35-22-33-28(20-34(35)46-5)21-36(44)43(38(33)27-8-10-29(39)11-9-27)32-16-14-30(15-17-32)41(4)23-26-6-12-31(13-7-26)42-19-18-40(3)37(45)24-42/h8-11,14-17,20,22,25-26,31,38H,6-7,12-13,18-19,21,23-24H2,1-5H3/t26-,31-,38-/m0/s1", "smiles": "COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C[C@H]3CC[C@H](N4CCN(C)C(=O)C4)CC3)cc1)C(=O)C2" }, { "compound_id": 2320487, "pref_name": "XAMOTEROL FUMARATE", "inchikey": "QEDVGROSOZBGOZ-WXXKFALUSA-N", "inchi": "InChI=1S/2C16H25N3O5.C4H4O4/c2*20-13-1-3-15(4-2-13)24-12-14(21)11-17-5-6-18-16(22)19-7-9-23-10-8-19;5-3(6)1-2-4(7)8/h2*1-4,14,17,20-21H,5-12H2,(H,18,22);1-2H,(H,5,6)(H,7,8)/b;;2-1+", "smiles": "O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1.O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1.O=C(O)/C=C/C(=O)O" }, { "compound_id": 2323959, "pref_name": "CX-157", "inchikey": "PDIMOTRDGUQMNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8F4O4S/c15-8-1-3-12-10(5-8)22-11-6-9(21-7-14(16,17)18)2-4-13(11)23(12,19)20/h1-6H,7H2", "smiles": "O=S1(=O)c2ccc(F)cc2Oc2cc(OCC(F)(F)F)ccc21" }, { "compound_id": 2320100, "pref_name": "LITRONESIB", "inchikey": "YVAFBXLHPINSIK-QHCPKHFHSA-N", "inchi": "InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29)/t23-/m0/s1", "smiles": "CCNCCS(=O)(=O)NC[C@@]1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C" }, { "compound_id": 2319355, "pref_name": "2,2-DIMETHYLBUTYRATE", "inchikey": "VUAXHMVRKOTJKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O2/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8)", "smiles": "CCC(C)(C)C(=O)O" }, { "compound_id": 2321912, "pref_name": "PENBUTOLOL", "inchikey": "KQXKVJAGOJTNJS-HNNXBMFYSA-N", "inchi": "InChI=1S/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3/t15-/m0/s1", "smiles": "CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1" }, { "compound_id": 2127956, "pref_name": "PYRIDOSTIGMINE", "inchikey": "RVOLLAQWKVFTGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N2O2/c1-10(2)9(12)13-8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1", "smiles": "CN(C)C(=O)Oc1ccc[n+](C)c1" }, { "compound_id": 2320423, "pref_name": "LENACAPAVIR", "inchikey": "BRYXUCLEHAUSDY-WEWMWRJBSA-N", "inchi": "InChI=1S/C39H32ClF10N7O5S2/c1-36(2,63(3,59)60)10-9-21-5-6-22(23-7-8-26(40)30-32(23)57(17-37(43,44)45)54-35(30)55-64(4,61)62)31(51-21)27(13-18-11-19(41)14-20(42)12-18)52-28(58)16-56-34-29(33(53-56)39(48,49)50)24-15-25(24)38(34,46)47/h5-8,11-12,14,24-25,27H,13,15-17H2,1-4H3,(H,52,58)(H,54,55)/t24-,25+,27-/m0/s1", "smiles": "CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(CC(F)(F)F)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1)S(C)(=O)=O" }, { "compound_id": 2126679, "pref_name": "FAROPENEM", "inchikey": "HGGAKXAHAYOLDJ-FHZUQPTBSA-N", "inchi": "InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/t5-,6-,7+,11-/m1/s1", "smiles": "C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12" }, { "compound_id": 2123489, "pref_name": "CLINDAMYCIN PHOSPHATE", "inchikey": "UFUVLHLTWXBHGZ-MGZQPHGTSA-N", "inchi": "InChI=1S/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)/t9-,10+,11-,12+,13+,14-,15+,16+,18+/m0/s1", "smiles": "CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)N(C)C1" }, { "compound_id": 2123614, "pref_name": "DEMECARIUM BROMIDE", "inchikey": "YHKBUDZECQDYBR-UHFFFAOYSA-L", "inchi": "InChI=1S/C32H52N4O4.2BrH/c1-33(31(37)39-29-21-17-19-27(25-29)35(3,4)5)23-15-13-11-9-10-12-14-16-24-34(2)32(38)40-30-22-18-20-28(26-30)36(6,7)8;;/h17-22,25-26H,9-16,23-24H2,1-8H3;2*1H/q+2;;/p-2", "smiles": "CN(CCCCCCCCCCN(C)C(=O)Oc1cccc([N+](C)(C)C)c1)C(=O)Oc1cccc([N+](C)(C)C)c1.[Br-].[Br-]" }, { "compound_id": 2323964, "pref_name": "SEGESTERONE ACETATE", "inchikey": "CKFBRGLGTWAVLG-GOMYTPFNSA-N", "inchi": "InChI=1S/C23H30O4/c1-13-11-21-20-7-5-16-12-17(26)6-8-18(16)19(20)9-10-22(21,4)23(13,14(2)24)27-15(3)25/h12,18-21H,1,5-11H2,2-4H3/t18-,19+,20+,21-,22-,23-/m0/s1", "smiles": "C=C1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O" }, { "compound_id": 2126744, "pref_name": "FLUNARIZINE", "inchikey": "SMANXXCATUTDDT-QPJJXVBHSA-N", "inchi": "InChI=1S/C26H26F2N2/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21/h1-15,26H,16-20H2/b7-4+", "smiles": "Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1" }, { "compound_id": 2124475, "pref_name": "LEVOMETHADYL ACETATE HYDROCHLORIDE", "inchikey": "UXBPQRGCVJOTNT-COBSGTNCSA-N", "inchi": "InChI=1S/C23H31NO2.ClH/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21;/h7-16,18,22H,6,17H2,1-5H3;1H/t18-,22-;/m0./s1", "smiles": "CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1.Cl" }, { "compound_id": 2126269, "pref_name": "CITICOLINE", "inchikey": "RZZPDXZPRHQOCG-OJAKKHQRSA-N", "inchi": "InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1", "smiles": "C[N+](C)(C)CCOP(=O)(O)OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O" }, { "compound_id": 2123626, "pref_name": "DESLORATADINE", "inchikey": "JAUOIFJMECXRGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2", "smiles": "Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1" }, { "compound_id": 2123105, "pref_name": "AVANAFIL", "inchikey": "WEAJZXNPAWBCOA-INIZCTEOSA-N", "inchi": "InChI=1S/C23H26ClN7O3/c1-34-19-6-5-15(10-18(19)24)11-27-21-17(22(33)28-13-20-25-7-3-8-26-20)12-29-23(30-21)31-9-2-4-16(31)14-32/h3,5-8,10,12,16,32H,2,4,9,11,13-14H2,1H3,(H,28,33)(H,27,29,30)/t16-/m0/s1", "smiles": "COc1ccc(C/N=c2\\[nH]c(N3CCC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl" }, { "compound_id": 2322380, "pref_name": "DUVOGLUSTAT HYDROCHLORIDE", "inchikey": "ZJIHMALTJRDNQI-VFQQELCFSA-N", "inchi": "InChI=1S/C6H13NO4.ClH/c8-2-3-5(10)6(11)4(9)1-7-3;/h3-11H,1-2H2;1H/t3-,4+,5-,6-;/m1./s1", "smiles": "Cl.OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O" }, { "compound_id": 2321986, "pref_name": "ETHANE DIMETHANE SULFONATE", "inchikey": "QSQFARNGNIZGAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O6S2/c1-11(5,6)9-3-4-10-12(2,7)8/h3-4H2,1-2H3", "smiles": "CS(=O)(=O)OCCOS(C)(=O)=O" }, { "compound_id": 2138170, "pref_name": "10-HYDROXYNORTRIPTYLINE-N-GLUCURONIDE", "inchikey": "WLLXGTJCKXYPPT-FGNVECQLSA-N", "inchi": "InChI=1S/C25H29NO7/c1-26(24-22(30)20(28)21(29)23(33-24)25(31)32)12-6-11-16-15-8-3-2-7-14(15)13-19(27)18-10-5-4-9-17(16)18/h2-5,7-11,19-24,27-30H,6,12-13H2,1H3,(H,31,32)/b16-11-/t19?,20-,21-,22+,23-,24?/m0/s1", "smiles": "CN(CC/C=C1/c2ccccc2CC(O)c2ccccc21)C1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O" }, { "compound_id": 2128203, "pref_name": "SIMEPREVIR", "inchikey": "JTZZSQYMACOLNN-VDWJNHBNSA-N", "inchi": "InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46)/b10-8-/t23-,24-,27-,28-,38-/m1/s1", "smiles": "COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C" }, { "compound_id": 2128129, "pref_name": "SAPANISERTIB", "inchikey": "GYLDXIAOMVERTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N7O/c1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10/h3-7H,1-2H3,(H2,17,20)(H2,16,18,19)", "smiles": "CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21" }, { "compound_id": 2321415, "pref_name": "BACAMPICILLIN", "inchikey": "PFOLLRNADZZWEX-FFGRCDKISA-N", "inchi": "InChI=1S/C21H27N3O7S/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25)/t11?,13-,14-,15+,18-/m1/s1", "smiles": "CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C" }, { "compound_id": 2125792, "pref_name": "ANACETRAPIB", "inchikey": "MZZLGJHLQGUVPN-HAWMADMCSA-N", "inchi": "InChI=1S/C30H25F10NO3/c1-14(2)22-11-23(25(43-4)12-24(22)31)21-6-5-18(28(32,33)34)9-17(21)13-41-15(3)26(44-27(41)42)16-7-19(29(35,36)37)10-20(8-16)30(38,39)40/h5-12,14-15,26H,13H2,1-4H3/t15-,26-/m0/s1", "smiles": "COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C" }, { "compound_id": 2137905, "pref_name": "(S)-2-AMINO-5-((R)-1-(CARBOXYMETHYLAMINO)-1-OXO-3-(PHENETHYLCARBAMOTHIOYLTHIO)PROPAN-2-YLAMINO)-5-OXOPENTANOIC ACID", "inchikey": "WSGBVCNCZSZCGE-KBPBESRZSA-N", "inchi": "InChI=1S/C19H26N4O6S2/c20-13(18(28)29)6-7-15(24)23-14(17(27)22-10-16(25)26)11-31-19(30)21-9-8-12-4-2-1-3-5-12/h1-5,13-14H,6-11,20H2,(H,21,30)(H,22,27)(H,23,24)(H,25,26)(H,28,29)/t13-,14-/m0/s1", "smiles": "N[C@@H](CCC(=O)N[C@@H](CSC(=S)NCCc1ccccc1)C(=O)NCC(=O)O)C(=O)O" }, { "compound_id": 2320281, "pref_name": "TROXERUTIN", "inchikey": "IYVFNTXFRYQLRP-VVSTWUKXSA-N", "inchi": "InChI=1S/C33H42O19/c1-14-23(38)26(41)28(43)32(49-14)48-13-21-24(39)27(42)29(44)33(51-21)52-31-25(40)22-17(37)11-16(45-7-4-34)12-20(22)50-30(31)15-2-3-18(46-8-5-35)19(10-15)47-9-6-36/h2-3,10-12,14,21,23-24,26-29,32-39,41-44H,4-9,13H2,1H3/t14-,21+,23-,24+,26+,27-,28+,29+,32+,33-/m0/s1", "smiles": "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(OCCO)c(OCCO)c4)oc4cc(OCCO)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" }, { "compound_id": 2321595, "pref_name": "CLOBUTINOL", "inchikey": "KVHHQGIIZCJATJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22ClNO/c1-11(10-16(3)4)14(2,17)9-12-5-7-13(15)8-6-12/h5-8,11,17H,9-10H2,1-4H3", "smiles": "CC(CN(C)C)C(C)(O)Cc1ccc(Cl)cc1" }, { "compound_id": 2127092, "pref_name": "JTK-853", "inchikey": "JQLOVYLALGSISI-HXUWFJFHSA-N", "inchi": "InChI=1S/C28H23F7N6O4S2/c29-19-11-15(1-8-21(19)45-28(33,34)35)12-37-25(42)20-14-40(26-39-24-22(46-26)13-36-23(38-24)16-2-3-16)9-10-41(20)47(43,44)18-6-4-17(5-7-18)27(30,31)32/h1,4-8,11,13,16,20H,2-3,9-10,12,14H2,(H,37,42)/t20-/m1/s1", "smiles": "O=C(NCc1ccc(OC(F)(F)F)c(F)c1)[C@H]1CN(c2nc3nc(C4CC4)ncc3s2)CCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1" }, { "compound_id": 2128137, "pref_name": "SARPOGRELATE", "inchikey": "FFYNAVGJSYHHFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H31NO6/c1-25(2)16-21(31-24(28)14-13-23(26)27)17-30-22-10-5-4-8-19(22)12-11-18-7-6-9-20(15-18)29-3/h4-10,15,21H,11-14,16-17H2,1-3H3,(H,26,27)", "smiles": "COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1" }, { "compound_id": 2137879, "pref_name": "3'-HYDROXY-BUSPIRONE", "inchikey": "RQGHABOPJRYOEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H31N5O3/c27-17-4-5-21(14-17)15-18(28)26(19(29)16-21)9-2-1-8-24-10-12-25(13-11-24)20-22-6-3-7-23-20/h3,6-7,17,27H,1-2,4-5,8-16H2", "smiles": "O=C1CC2(CCC(O)C2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1" }, { "compound_id": 2125821, "pref_name": "APOMORPHINE", "inchikey": "VMWNQDUVQKEIOC-CYBMUJFWSA-N", "inchi": "InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1", "smiles": "CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3" }, { "compound_id": 2124134, "pref_name": "GUAIFENESIN", "inchikey": "HSRJKNPTNIJEKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3", "smiles": "COc1ccccc1OCC(O)CO" }, { "compound_id": 2324623, "pref_name": "AGI-134", "inchikey": "ZJYQGJWRGLACDM-UNBAAJOISA-N", "inchi": "InChI=1S/C70H126N3O26P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39-57(80)91-48-51(94-58(81)40-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)49-93-100(88,89)92-44-42-72-56(79)38-35-34-37-55(78)71-41-36-43-90-68-59(73-50(3)77)62(84)66(54(47-76)97-68)98-70-65(87)67(61(83)53(46-75)96-70)99-69-64(86)63(85)60(82)52(45-74)95-69/h18-21,51-54,59-70,74-76,82-87H,4-17,22-49H2,1-3H3,(H,71,78)(H,72,79)(H,73,77)(H,88,89)/b20-18-,21-19-/t51-,52-,53-,54-,59-,60+,61+,62-,63+,64-,65-,66-,67+,68-,69-,70+/m1/s1", "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCCCC(=O)NCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O)OC(=O)CCCCCCC/C=C\\CCCCCCCC" }, { "compound_id": 2128488, "pref_name": "TIVOZANIB", "inchikey": "SPMVMDHWKHCIDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19ClN4O5/c1-12-8-21(27-32-12)26-22(28)25-16-5-4-13(9-15(16)23)31-18-6-7-24-17-11-20(30-3)19(29-2)10-14(17)18/h4-11H,1-3H3,(H2,25,26,27,28)", "smiles": "COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC" }, { "compound_id": 2138275, "pref_name": "5-FLUOROURIDINE DIPHOSPHATE", "inchikey": "FOZCNVFQOJRHFF-UAKXSSHOSA-N", "inchi": "InChI=1S/C9H13FN2O12P2/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(23-8)2-22-26(20,21)24-25(17,18)19/h1,4-6,8,13-14H,2H2,(H,20,21)(H,11,15,16)(H2,17,18,19)/t4-,5-,6-,8-/m1/s1", "smiles": "O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1F" }, { "compound_id": 2324587, "pref_name": "DANUGLIPRON", "inchikey": "HYBAKUMPISVZQP-DEOSSOPVSA-N", "inchi": "InChI=1S/C31H30FN5O4/c32-25-14-20(16-33)4-5-23(25)19-41-30-3-1-2-26(35-30)21-8-11-36(12-9-21)18-29-34-27-7-6-22(31(38)39)15-28(27)37(29)17-24-10-13-40-24/h1-7,14-15,21,24H,8-13,17-19H2,(H,38,39)/t24-/m0/s1", "smiles": "N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1" }, { "compound_id": 2124898, "pref_name": "PASIREOTIDE DIASPARTATE", "inchikey": "NEEFMPSSNFRRNC-PPCPDXGKSA-N", "inchi": "InChI=1S/C58H66N10O9.2C4H7NO4/c59-27-13-12-22-46-52(69)64-47(30-38-23-25-42(26-24-38)76-36-39-16-6-2-7-17-39)53(70)66-49(31-37-14-4-1-5-15-37)57(74)68-35-43(77-58(75)61-29-28-60)33-50(68)55(72)67-51(40-18-8-3-9-19-40)56(73)65-48(54(71)63-46)32-41-34-62-45-21-11-10-20-44(41)45;2*5-2(4(8)9)1-3(6)7/h1-11,14-21,23-26,34,43,46-51,62H,12-13,22,27-33,35-36,59-60H2,(H,61,75)(H,63,71)(H,64,69)(H,65,73)(H,66,70)(H,67,72);2*2H,1,5H2,(H,6,7)(H,8,9)/t43-,46-,47-,48+,49-,50-,51-;2*2-/m000/s1", "smiles": "NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2C[C@H](OC(=O)NCCN)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O.N[C@@H](CC(=O)O)C(=O)O.N[C@@H](CC(=O)O)C(=O)O" }, { "compound_id": 2124817, "pref_name": "OLANZAPINE PAMOATE", "inchikey": "ZIMCQJVMPKQQPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16O6.C17H20N4S.H2O/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12;/h1-10,24-25H,11H2,(H,26,27)(H,28,29);3-6,11,19H,7-10H2,1-2H3;1H2", "smiles": "Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1.O.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O" }, { "compound_id": 2320695, "pref_name": "AT-406", "inchikey": "LSXUTRRVVSPWDZ-MKKUMYSQSA-N", "inchi": "InChI=1S/C32H43N5O4/c1-21(2)19-28(38)36-18-17-25-15-16-27(37(25)32(41)26(20-36)34-30(39)22(3)33-4)31(40)35-29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-14,21-22,25-27,29,33H,15-20H2,1-4H3,(H,34,39)(H,35,40)/t22-,25+,26-,27-/m0/s1", "smiles": "CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O" }, { "compound_id": 2137891, "pref_name": "1,4-DIDEOXY-1,4-IMINO-D-ARABINITOL", "inchikey": "OQEBIHBLFRADNM-UOWFLXDJSA-N", "inchi": "InChI=1S/C5H11NO3/c7-2-3-5(9)4(8)1-6-3/h3-9H,1-2H2/t3-,4-,5-/m1/s1", "smiles": "OC[C@H]1NC[C@@H](O)[C@@H]1O" }, { "compound_id": 2127830, "pref_name": "PICTILISIB", "inchikey": "LHNIIDJUOCFXAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27)", "smiles": "CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1" }, { "compound_id": 2321253, "pref_name": "POTASSIUM PHOSPHATE, MONOBASIC", "inchikey": "GNSKLFRGEWLPPA-UHFFFAOYSA-M", "inchi": "InChI=1S/K.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+1;/p-1", "smiles": "O=P([O-])(O)O.[K+]" }, { "compound_id": 2128359, "pref_name": "TANESPIMYCIN", "inchikey": "AYUNIORJHRXIBJ-TXHRRWQRSA-N", "inchi": "InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1", "smiles": "C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\\C=C(/C)C(=O)NC(=CC1=O)C2=O" }, { "compound_id": 2122980, "pref_name": "AMINOSALICYLIC ACID", "inchikey": "WUBBRNOQWQTFEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)", "smiles": "Nc1ccc(C(=O)O)c(O)c1" }, { "compound_id": 2322259, "pref_name": "IOXAGLATE SODIUM", "inchikey": "MBVDCEVFLAONHO-UHFFFAOYSA-M", "inchi": "InChI=1S/C24H21I6N5O8.Na/c1-7(37)35(3)20-17(29)10(21(39)31-2)13(25)11(18(20)30)23(41)33-6-8(38)34-19-15(27)9(22(40)32-4-5-36)14(26)12(16(19)28)24(42)43;/h36H,4-6H2,1-3H3,(H,31,39)(H,32,40)(H,33,41)(H,34,38)(H,42,43);/q;+1/p-1", "smiles": "CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)[O-])c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I.[Na+]" }, { "compound_id": 2124899, "pref_name": "PASIREOTIDE PAMOATE", "inchikey": "HSXBEUMRBMAVDP-NEOZNVFSSA-N", "inchi": "InChI=1S/C58H66N10O9.C23H16O6/c59-27-13-12-22-46-52(69)64-47(30-38-23-25-42(26-24-38)76-36-39-16-6-2-7-17-39)53(70)66-49(31-37-14-4-1-5-15-37)57(74)68-35-43(77-58(75)61-29-28-60)33-50(68)55(72)67-51(40-18-8-3-9-19-40)56(73)65-48(54(71)63-46)32-41-34-62-45-21-11-10-20-44(41)45;24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h1-11,14-21,23-26,34,43,46-51,62H,12-13,22,27-33,35-36,59-60H2,(H,61,75)(H,63,71)(H,64,69)(H,65,73)(H,66,70)(H,67,72);1-10,24-25H,11H2,(H,26,27)(H,28,29)/t43-,46-,47-,48+,49-,50-,51-;/m0./s1", "smiles": "NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2C[C@H](OC(=O)NCCN)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O" }, { "compound_id": 2128527, "pref_name": "TREHALOSE", "inchikey": "HDTRYLNUVZCQOY-LIZSDCNHSA-N", "inchi": "InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1", "smiles": "OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" }, { "compound_id": 2320299, "pref_name": "XANTHINOL NIACINATE", "inchikey": "GEPMAHVDJHFBJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21N5O4.C6H5NO2/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2;8-6(9)5-2-1-3-7-4-5/h8-9,19-20H,4-7H2,1-3H3;1-4H,(H,8,9)", "smiles": "CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.O=C(O)c1cccnc1" }, { "compound_id": 2321904, "pref_name": "LEXIBULIN", "inchikey": "MTJHLONVHHPNSI-IBGZPJMESA-N", "inchi": "InChI=1S/C24H30N6O2/c1-5-8-19(18-9-7-12-25-15-18)28-22-16(3)14-27-23(30-22)17-10-11-20(21(13-17)32-4)29-24(31)26-6-2/h7,9-15,19H,5-6,8H2,1-4H3,(H2,26,29,31)(H,27,28,30)/t19-/m0/s1", "smiles": "CCC[C@H](Nc1nc(-c2ccc(NC(=O)NCC)c(OC)c2)ncc1C)c1cccnc1" }, { "compound_id": 2321574, "pref_name": "PEXMETINIB", "inchikey": "LNMRSSIMGCDUTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H33FN6O3/c1-20-5-8-24(9-6-20)38-29(17-28(36-38)31(2,3)4)35-30(40)33-18-22-15-23(32)7-12-27(22)41-25-10-11-26-21(16-25)19-34-37(26)13-14-39/h5-12,15-17,19,39H,13-14,18H2,1-4H3,(H2,33,35,40)", "smiles": "Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)ccc2Oc2ccc3c(cnn3CCO)c2)cc1" }, { "compound_id": 2137725, "pref_name": "METABOLITE 3B", "inchikey": "ORDARUCFJJHRLQ-UGQOMJHJSA-N", "inchi": "InChI=1S/C24H23NO10/c26-16(27)11-10-15-25-17(21(34-15)13-4-2-1-3-5-13)12-6-8-14(9-7-12)33-24-20(30)18(28)19(29)22(35-24)23(31)32/h1-9,18-20,22,24,28-30H,10-11H2,(H,26,27)(H,31,32)/t18-,19-,20+,22-,24?/m0/s1", "smiles": "O=C(O)CCc1nc(-c2ccc(OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)c(-c2ccccc2)o1" }, { "compound_id": 2319199, "pref_name": "TRIMETREXATE", "inchikey": "NOYPYLRCIDNJJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)", "smiles": "COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC" }, { "compound_id": 2319959, "pref_name": "TBA-7371", "inchikey": "VDRYGTNDKXIPSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N5O3/c1-11-6-15-16(20-7-11)13(17(25)19-4-5-24)8-23(15)9-14-12(2)18(26-3)22-10-21-14/h6-8,10,24H,4-5,9H2,1-3H3,(H,19,25)", "smiles": "COc1ncnc(Cn2cc(C(=O)NCCO)c3ncc(C)cc32)c1C" }, { "compound_id": 2137742, "pref_name": "ETHINYL ESTRADIOL-17-O-SULFATE", "inchikey": "JHKCCDZKVDAGJH-SLHNCBLASA-N", "inchi": "InChI=1S/C20H24O5S/c1-3-20(25-26(22,23)24)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21H,4,6,8-11H2,2H3,(H,22,23,24)/t16-,17-,18+,19+,20+/m1/s1", "smiles": "C#C[C@]1(OS(=O)(=O)O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C" }, { "compound_id": 2324010, "pref_name": "NITRIC OXIDE", "inchikey": "MWUXSHHQAYIFBG-UHFFFAOYSA-N", "inchi": "InChI=1S/NO/c1-2", "smiles": "[N]=O" }, { "compound_id": 2318804, "pref_name": "PA-799", "inchikey": "JEGHXKRHKHPBJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19N7O3S/c1-26(23,24)22-3-2-11-12(10-8-17-14(16)18-9-10)19-15(20-13(11)22)21-4-6-25-7-5-21/h8-9H,2-7H2,1H3,(H2,16,17,18)", "smiles": "CS(=O)(=O)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21" }, { "compound_id": 2128352, "pref_name": "TALSACLIDINE", "inchikey": "XVFJONKUSLSKSW-JTQLQIEISA-N", "inchi": "InChI=1S/C10H15NO/c1-2-7-12-10-8-11-5-3-9(10)4-6-11/h1,9-10H,3-8H2/t10-/m0/s1", "smiles": "C#CCO[C@H]1CN2CCC1CC2" }, { "compound_id": 2138100, "pref_name": "PHENETHYL ISOCYANATE", "inchikey": "HACRKYQRZABURO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2", "smiles": "O=C=NCCc1ccccc1" }, { "compound_id": 2124747, "pref_name": "NEDOCROMIL SODIUM", "inchikey": "JQEKDNLKIVGXAU-UHFFFAOYSA-L", "inchi": "InChI=1S/C19H17NO7.2Na/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11;;/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26);;/q;2*+1/p-2", "smiles": "CCCc1c2oc(C(=O)[O-])cc(=O)c2cc2c(=O)cc(C(=O)[O-])n(CC)c12.[Na+].[Na+]" }, { "compound_id": 2324388, "pref_name": "PRAZIQUANTEL", "inchikey": "FSVJFNAIGNNGKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2", "smiles": "O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1" }, { "compound_id": 2126161, "pref_name": "CB-103", "inchikey": "WHIWGRCYMQLLAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2O/c1-15(2,3)11-4-7-13(8-5-11)18-14-9-6-12(16)10-17-14/h4-10H,16H2,1-3H3", "smiles": "CC(C)(C)c1ccc(Oc2ccc(N)cn2)cc1" }, { "compound_id": 2138352, "pref_name": "15-O-DESMETHYL TACROLIMUS (M-III)", "inchikey": "ZQRSWRVAAABQEF-XFIJPYNGSA-N", "inchi": "InChI=1S/C43H67NO12/c1-9-12-30-18-24(2)17-25(3)19-35(48)39-37(54-8)21-27(5)43(52,56-39)40(49)41(50)44-16-11-10-13-31(44)42(51)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)36(22-29)53-7/h9,18,20,25,27-33,35-39,45-46,48,52H,1,10-17,19,21-23H2,2-8H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32+,33-,35-,36+,37-,38+,39+,43+/m0/s1", "smiles": "C=CC[C@@H]1/C=C(\\C)C[C@H](C)C[C@H](O)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC" }, { "compound_id": 2123014, "pref_name": "AMPHOTERICIN B", "inchikey": "APKFDSVGJQXUKY-INPOYWNPSA-N", "inchi": "InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1", "smiles": "C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(=O)O)[C@H](C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@H]1C)O2" }, { "compound_id": 2127700, "pref_name": "PAROXETINE", "inchikey": "AHOUBRCZNHFOSL-YOEHRIQHSA-N", "inchi": "InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1", "smiles": "Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1" }, { "compound_id": 2138254, "pref_name": "16-O-DESMETHYL SIROLIMUS", "inchikey": "ZHYGVVKSAGDVDY-QQQXYHJWSA-N", "inchi": "InChI=1S/C50H77NO13/c1-29-15-11-10-12-16-30(2)40(53)27-37-20-18-35(7)50(60,64-37)47(57)48(58)51-22-14-13-17-38(51)49(59)63-42(32(4)25-36-19-21-39(52)43(26-36)61-8)28-41(54)31(3)24-34(6)45(56)46(62-9)44(55)33(5)23-29/h10-12,15-16,24,29,31-33,35-40,42-43,45-46,52-53,56,60H,13-14,17-23,25-28H2,1-9H3/b12-10+,15-11+,30-16+,34-24+/t29-,31-,32-,33-,35-,36+,37+,38+,39-,40+,42+,43-,45-,46+,50-/m1/s1", "smiles": "CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\\C)[C@@H](O)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O" }, { "compound_id": 2320739, "pref_name": "RELMAPIRAZIN", "inchikey": "XHNJXRDGTITISI-QWWZWVQMSA-N", "inchi": "InChI=1S/C12H16N6O8/c13-7-5(9(21)15-3(1-19)11(23)24)17-8(14)6(18-7)10(22)16-4(2-20)12(25)26/h3-4,19-20H,1-2H2,(H2,14,17)(H2,13,18)(H,15,21)(H,16,22)(H,23,24)(H,25,26)/t3-,4-/m1/s1", "smiles": "Nc1nc(C(=O)N[C@H](CO)C(=O)O)c(N)nc1C(=O)N[C@H](CO)C(=O)O" }, { "compound_id": 2324170, "pref_name": "MITOQUINONE CATION", "inchikey": "OIIMUKXVVLRCAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H44O4P/c1-29-33(35(39)37(41-3)36(40-2)34(29)38)27-19-8-6-4-5-7-9-20-28-42(30-21-13-10-14-22-30,31-23-15-11-16-24-31)32-25-17-12-18-26-32/h10-18,21-26H,4-9,19-20,27-28H2,1-3H3/q+1", "smiles": "COC1=C(OC)C(=O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C(C)C1=O" }, { "compound_id": 2126500, "pref_name": "DOMATINOSTAT", "inchikey": "PRXXYMVLYKJITB-IZZDOVSWSA-N", "inchi": "InChI=1S/C23H21N5O3S/c1-27-16-19(14-25-27)18-7-9-20(10-8-18)32(30,31)28-13-12-17(15-28)6-11-23(29)26-22-5-3-2-4-21(22)24/h2-16H,24H2,1H3,(H,26,29)/b11-6+", "smiles": "Cn1cc(-c2ccc(S(=O)(=O)n3ccc(/C=C/C(=O)Nc4ccccc4N)c3)cc2)cn1" }, { "compound_id": 2124987, "pref_name": "PIPECURONIUM BROMIDE", "inchikey": "TXWBOBJCRVVBJF-YTGGZNJNSA-L", "inchi": "InChI=1S/C35H62N4O4.2BrH/c1-24(40)42-32-21-26-9-10-27-28(35(26,4)23-31(32)37-15-19-39(7,8)20-16-37)11-12-34(3)29(27)22-30(33(34)43-25(2)41)36-13-17-38(5,6)18-14-36;;/h26-33H,9-23H2,1-8H3;2*1H/q+2;;/p-2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-;;/m0../s1", "smiles": "CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H](N3CC[N+](C)(C)CC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CC[N+](C)(C)CC1.[Br-].[Br-]" }, { "compound_id": 2322088, "pref_name": "MAGNESIUM ACETATE", "inchikey": "UEGPKNKPLBYCNK-UHFFFAOYSA-L", "inchi": "InChI=1S/2C2H4O2.Mg/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2", "smiles": "CC(=O)[O-].CC(=O)[O-].[Mg+2]" }, { "compound_id": 2123307, "pref_name": "CANAGLIFLOZIN", "inchikey": "RCCZPUWDQVUJAB-FVYJGOGTSA-N", "inchi": "InChI=1S/C24H25FO5S.H2O/c1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14;/h2-10,19,21-24,26-29H,11-12H2,1H3;1H2/t19-,21-,22+,23-,24+;/m1./s1", "smiles": "Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1.O" }, { "compound_id": 2126314, "pref_name": "CONIVAPTAN", "inchikey": "IKENVDNFQMCRTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H26N4O2/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37)", "smiles": "Cc1nc2c([nH]1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1-2" }, { "compound_id": 2125209, "pref_name": "SAXAGLIPTIN HYDROCHLORIDE", "inchikey": "TUAZNHHHYVBVBR-NHKADLRUSA-N", "inchi": "InChI=1S/C18H25N3O2.ClH/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17;/h10-15,23H,1-7,9,20H2;1H/t10?,11?,12-,13+,14+,15-,17?,18?;/m1./s1", "smiles": "Cl.N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2" }, { "compound_id": 2126211, "pref_name": "CERDULATINIB", "inchikey": "BGLPECHZZQDNCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27N7O3S/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25)", "smiles": "CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1" }, { "compound_id": 2127095, "pref_name": "KANAMYCIN", "inchikey": "SBUJHOSQTJFQJX-NOAMYHISSA-N", "inchi": "InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1", "smiles": "NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" }, { "compound_id": 2127493, "pref_name": "NBI-6024", "inchikey": "PHEWVCZHSBTZFX-DBCSJUPNSA-N", "inchi": "InChI=1S/C66H112N20O21/c1-30(2)21-43(81-54(96)36(12)75-58(100)42(17-19-49(91)92)80-65(107)52(34(9)10)86-63(105)45(23-32(5)6)84-61(103)46(24-38-25-70-29-74-38)83-56(98)39(67)28-87)60(102)76-37(13)55(97)82-44(22-31(3)4)62(104)85-51(33(7)8)64(106)77-35(11)53(95)72-26-47(88)78-41(16-18-48(89)90)59(101)79-40(15-14-20-71-66(68)69)57(99)73-27-50(93)94/h25,29-37,39-46,51-52,87H,14-24,26-28,67H2,1-13H3,(H,70,74)(H,72,95)(H,73,99)(H,75,100)(H,76,102)(H,77,106)(H,78,88)(H,79,101)(H,80,107)(H,81,96)(H,82,97)(H,83,98)(H,84,103)(H,85,104)(H,86,105)(H,89,90)(H,91,92)(H,93,94)(H4,68,69,71)/t35-,36-,37-,39-,40-,41-,42-,43-,44-,45-,46-,51-,52-/m0/s1", "smiles": "CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)C(C)C" }, { "compound_id": 2125341, "pref_name": "SUNITINIB MALATE", "inchikey": "LBWFXVZLPYTWQI-IPOVEDGCSA-N", "inchi": "InChI=1S/C22H27FN4O2.C4H6O5/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28;5-2(4(8)9)1-3(6)7/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28);2,5H,1H2,(H,6,7)(H,8,9)/b17-12-;/t;2-/m.0/s1", "smiles": "CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\\C(=O)Nc3ccc(F)cc32)c1C.O=C(O)C[C@H](O)C(=O)O" }, { "compound_id": 2132199, "pref_name": "CHLOROQUINE", "inchikey": "WHTVZRBIWZFKQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)", "smiles": "CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12" }, { "compound_id": 2126364, "pref_name": "CXL-1020", "inchikey": "RZRWBKKAFHXNEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO5S2/c1-14(10,11)6-4-2-3-5-7(6)15(12,13)8-9/h2-5,8-9H,1H3", "smiles": "CS(=O)(=O)c1ccccc1S(=O)(=O)NO" }, { "compound_id": 2320941, "pref_name": "SUFUGOLIX", "inchikey": "UCQSBGOFELXYIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H31F2N5O4S/c1-41(20-23-10-5-3-6-11-23)21-28-31-33(44)43(26-12-7-4-8-13-26)36(46)42(22-27-29(37)14-9-15-30(27)38)34(31)48-32(28)24-16-18-25(19-17-24)39-35(45)40-47-2/h3-19H,20-22H2,1-2H3,(H2,39,40,45)", "smiles": "CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1" }, { "compound_id": 2126611, "pref_name": "EPHEDRINE HYDROCHLORIDE", "inchikey": "BALXUFOVQVENIU-GNAZCLTHSA-N", "inchi": "InChI=1S/C10H15NO.ClH/c1-8(11-2)10(12)9-6-4-3-5-7-9;/h3-8,10-12H,1-2H3;1H/t8-,10-;/m0./s1", "smiles": "CN[C@@H](C)[C@H](O)c1ccccc1.Cl" }, { "compound_id": 2124093, "pref_name": "GEMCITABINE", "inchikey": "SDUQYLNIPVEERB-QPPQHZFASA-N", "inchi": "InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1", "smiles": "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1" }, { "compound_id": 2128695, "pref_name": "VORUCICLIB", "inchikey": "MRPGRAKIAJJGMM-OCCSQVGLSA-N", "inchi": "InChI=1S/C22H19ClF3NO5/c1-27-5-4-12(14(27)9-28)19-15(29)7-16(30)20-17(31)8-18(32-21(19)20)11-3-2-10(6-13(11)23)22(24,25)26/h2-3,6-8,12,14,28-30H,4-5,9H2,1H3/t12-,14+/m1/s1", "smiles": "CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(C(F)(F)F)cc4Cl)oc23)[C@@H]1CO" }, { "compound_id": 2128741, "pref_name": "ZUCLOPENTHIXOL", "inchikey": "WFPIAZLQTJBIFN-DVZOWYKESA-N", "inchi": "InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5-", "smiles": "OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1" }, { "compound_id": 2124700, "pref_name": "MONOCTANOIN", "inchikey": "YTORMSBGFMQNEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H36O5.C13H26O4.C11H22O4.C3H8O3/c1-3-5-7-9-11-13-18(21)23-16-17(15-20)24-19(22)14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-13(16)17-11-12(15)10-14;1-2-3-4-5-6-7-11(14)15-9-10(13)8-12;4-1-3(6)2-5/h17,20H,3-16H2,1-2H3;12,14-15H,2-11H2,1H3;10,12-13H,2-9H2,1H3;3-6H,1-2H2", "smiles": "CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC.CCCCCCCC(=O)OCC(O)CO.CCCCCCCCCC(=O)OCC(O)CO.OCC(O)CO" }, { "compound_id": 2324088, "pref_name": "MEPIVACAINE", "inchikey": "INWLQCZOYSRPNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18)", "smiles": "Cc1cccc(C)c1NC(=O)C1CCCCN1C" }, { "compound_id": 2126755, "pref_name": "FLUTICASONE", "inchikey": "MGNNYOODZCAHBA-GQKYHHCASA-N", "inchi": "InChI=1S/C22H27F3O4S/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)30-10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)SCF" }, { "compound_id": 2124154, "pref_name": "HALOTHANE", "inchikey": "BCQZXOMGPXTTIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H", "smiles": "FC(F)(F)C(Cl)Br" }, { "compound_id": 2126140, "pref_name": "CARBOCYSTEINE", "inchikey": "GBFLZEXEOZUWRN-VKHMYHEASA-N", "inchi": "InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1", "smiles": "N[C@@H](CSCC(=O)O)C(=O)O" }, { "compound_id": 2125054, "pref_name": "PREGABALIN", "inchikey": "AYXYPKUFHZROOJ-ZETCQYMHSA-N", "inchi": "InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1", "smiles": "CC(C)C[C@H](CN)CC(=O)O" }, { "compound_id": 2320350, "pref_name": "EXEPORFINIUM CHLORIDE", "inchikey": "KJLHJQGDBJNMPU-XRFOENPRSA-L", "inchi": "InChI=1S/C44H50N6O2.2ClH/c1-49(2,3)25-7-27-51-37-17-9-31(10-18-37)43-39-21-13-33(45-39)29-35-15-23-41(47-35)44(42-24-16-36(48-42)30-34-14-22-40(43)46-34)32-11-19-38(20-12-32)52-28-8-26-50(4,5)6;;/h9-24,29-30,45,48H,7-8,25-28H2,1-6H3;2*1H/q+2;;/p-2/b33-29-,34-30-,35-29-,36-30-,43-39-,43-40-,44-41-,44-42-;;", "smiles": "C[N+](C)(C)CCCOc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(OCCC[N+](C)(C)C)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1.[Cl-].[Cl-]" }, { "compound_id": 2127738, "pref_name": "PENTAMIDINE", "inchikey": "XDRYMKDFEDOLFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)", "smiles": "N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1" }, { "compound_id": 2126645, "pref_name": "ESTRIOL", "inchikey": "PROQIPRRNZUXQM-ZXXIGWHRSA-N", "inchi": "InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1", "smiles": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O" }, { "compound_id": 2319648, "pref_name": "ORILOTIMOD", "inchikey": "CATMPQFFVNKDEY-DGCLKSJQSA-N", "inchi": "InChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)/t11-,13-/m1/s1", "smiles": "N[C@H](CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O" }, { "compound_id": 2123418, "pref_name": "CHLOROTHIAZIDE", "inchikey": "JBMKAUGHUNFTOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13)", "smiles": "NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O" }, { "compound_id": 2127923, "pref_name": "PROMESTRIENE", "inchikey": "IUWKNLFTJBHTSD-AANPDWTMSA-N", "inchi": "InChI=1S/C22H32O2/c1-4-13-24-16-6-8-17-15(14-16)5-7-19-18(17)11-12-22(2)20(19)9-10-21(22)23-3/h6,8,14,18-21H,4-5,7,9-13H2,1-3H3/t18-,19-,20+,21+,22+/m1/s1", "smiles": "CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC)CC[C@@H]12" }, { "compound_id": 2127093, "pref_name": "K-134", "inchikey": "ULGNGSQNNMKROG-WOJBJXKFSA-N", "inchi": "InChI=1S/C22H29N3O4/c26-20-5-2-1-4-19(20)25(16-7-8-16)22(28)23-12-3-13-29-17-9-10-18-15(14-17)6-11-21(27)24-18/h6,9-11,14,16,19-20,26H,1-5,7-8,12-13H2,(H,23,28)(H,24,27)/t19-,20-/m1/s1", "smiles": "O=C(NCCCOc1ccc2[nH]c(=O)ccc2c1)N(C1CC1)[C@@H]1CCCC[C@H]1O" }, { "compound_id": 2324208, "pref_name": "TEPRENONE", "inchikey": "DJAHKBBSJCDSOZ-AJLBTXRUSA-N", "inchi": "InChI=1S/2C23H38O/c2*1-19(2)11-7-12-20(3)13-8-14-21(4)15-9-16-22(5)17-10-18-23(6)24/h2*11,13,15,17H,7-10,12,14,16,18H2,1-6H3/b20-13+,21-15+,22-17+;20-13+,21-15+,22-17-", "smiles": "CC(=O)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C.CC(=O)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C" }, { "compound_id": 2124985, "pref_name": "PINDOLOL", "inchikey": "JZQKKSLKJUAGIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3", "smiles": "CC(C)NCC(O)COc1cccc2[nH]ccc12" }, { "compound_id": 2320021, "pref_name": "ILX23-7553", "inchikey": "JKFZMIQMKFWJAY-RQJQXFIZSA-N", "inchi": "InChI=1S/C27H38O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-12,18,22,24-25,28-30H,2,7-9,13,15-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,24+,25+,27-/m1/s1", "smiles": "C=C1/C(=C\\C=C2/CCC[C@]3(C)C([C@H](C)CC#CC(C)(C)O)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O" }, { "compound_id": 2320282, "pref_name": "ACORAFLOXACIN HYDROCHLORIDE", "inchikey": "RDXCNSOGHLLWDV-YFMOEUEHSA-N", "inchi": "InChI=1S/C21H23F2N3O4.ClH/c1-30-20-17-13(19(27)14(21(28)29)10-26(17)12-4-5-12)7-15(22)18(20)25-6-2-3-11(9-25)16(23)8-24;/h7,10,12H,2-6,8-9,24H2,1H3,(H,28,29);1H/b16-11+;", "smiles": "COc1c(N2CCC/C(=C(\\F)CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl" }, { "compound_id": 2128395, "pref_name": "TEFINOSTAT", "inchikey": "GLNWREBYRLDPQP-MHZLTWQESA-N", "inchi": "InChI=1S/C28H37N3O5/c32-25(14-6-1-2-7-15-26(33)31-35)30-23-18-16-21(17-19-23)20-29-27(22-10-4-3-5-11-22)28(34)36-24-12-8-9-13-24/h3-5,10-11,16-19,24,27,29,35H,1-2,6-9,12-15,20H2,(H,30,32)(H,31,33)/t27-/m0/s1", "smiles": "O=C(CCCCCCC(=O)Nc1ccc(CN[C@H](C(=O)OC2CCCC2)c2ccccc2)cc1)NO" }, { "compound_id": 2125252, "pref_name": "SODIUM BICARBONATE", "inchikey": "UIIMBOGNXHQVGW-UHFFFAOYSA-M", "inchi": "InChI=1S/CH2O3.Na/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1", "smiles": "O=C([O-])O.[Na+]" }, { "compound_id": 2128476, "pref_name": "TIRABRUTINIB", "inchikey": "SEJLPXCPMNSRAM-GOSISDBHSA-N", "inchi": "InChI=1S/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28)/t18-/m1/s1", "smiles": "CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1" }, { "compound_id": 2127483, "pref_name": "NAPHAZOLINE", "inchikey": "CNIIGCLFLJGOGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14/h1-7H,8-10H2,(H,15,16)", "smiles": "c1ccc2c(CC3=NCCN3)cccc2c1" }, { "compound_id": 2127640, "pref_name": "ORTATAXEL", "inchikey": "BWKDAMBGCPRVPI-ZQRPHVBESA-N", "inchi": "InChI=1S/C44H57NO17/c1-20(2)17-25(45-38(53)61-40(6,7)8)29(49)37(52)57-30-21(3)28-31(56-22(4)46)33(50)42(11)26(48)18-27-43(19-55-27,60-23(5)47)32(42)35(58-36(51)24-15-13-12-14-16-24)44(41(28,9)10)34(30)59-39(54)62-44/h12-16,20,25-27,29-32,34-35,48-49H,17-19H2,1-11H3,(H,45,53)/t25-,26-,27+,29+,30+,31+,32-,34-,35-,42+,43-,44+/m0/s1", "smiles": "CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]23OC(=O)O[C@H]2[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C" }, { "compound_id": 2322132, "pref_name": "ELSULFAVIRINE", "inchikey": "ULTDEARCBRNRGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H17BrCl2FN3O5S/c1-2-21(32)31-37(34,35)17-4-6-20(19(27)11-17)30-22(33)9-14-3-5-18(25)24(23(14)28)36-16-8-13(12-29)7-15(26)10-16/h3-8,10-11H,2,9H2,1H3,(H,30,33)(H,31,32)", "smiles": "CCC(=O)NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Br)c(Oc3cc(Cl)cc(C#N)c3)c2F)c(Cl)c1" }, { "compound_id": 2323729, "pref_name": "GAMOLENIC ACID", "inchikey": "VZCCETWTMQHEPK-QNEBEIHSSA-N", "inchi": "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-", "smiles": "CCCCC/C=C\\C/C=C\\C/C=C\\CCCCC(=O)O" }, { "compound_id": 2126624, "pref_name": "ERDOSTEINE", "inchikey": "QGFORSXNKQLDNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO4S2/c10-6(3-14-4-7(11)12)9-5-1-2-15-8(5)13/h5H,1-4H2,(H,9,10)(H,11,12)", "smiles": "O=C(O)CSCC(=O)NC1CCSC1=O" }, { "compound_id": 2124230, "pref_name": "HYDROXYZINE HYDROCHLORIDE", "inchikey": "ANOMHKZSQFYSBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27ClN2O2.2ClH/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25;;/h1-9,21,25H,10-17H2;2*1H", "smiles": "Cl.Cl.OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1" }, { "compound_id": 2320639, "pref_name": "NEOSTIGMINE BROMIDE", "inchikey": "LULNWZDBKTWDGK-UHFFFAOYSA-M", "inchi": "InChI=1S/C12H19N2O2.BrH/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5;/h6-9H,1-5H3;1H/q+1;/p-1", "smiles": "CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.[Br-]" }, { "compound_id": 2324921, "pref_name": "GSK2982772", "inchikey": "LYPAFUINURXJSG-AWEZNQCLSA-N", "inchi": "InChI=1S/C20H19N5O3/c1-25-15-9-5-6-10-16(15)28-12-14(20(25)27)21-19(26)18-22-17(23-24-18)11-13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3,(H,21,26)(H,22,23,24)/t14-/m0/s1", "smiles": "CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccccc21" }, { "compound_id": 2128106, "pref_name": "RUPATADINE", "inchikey": "WUZYKBABMWJHDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26ClN3/c1-18-13-19(16-28-15-18)17-30-11-8-20(9-12-30)25-24-7-6-23(27)14-22(24)5-4-21-3-2-10-29-26(21)25/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3", "smiles": "Cc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1" }, { "compound_id": 2321447, "pref_name": "STANOLONE", "inchikey": "NVKAWKQGWWIWPM-ABEVXSGRSA-N", "inchi": "InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O" }, { "compound_id": 2124220, "pref_name": "HYDROGEN PEROXIDE", "inchikey": "MHAJPDPJQMAIIY-UHFFFAOYSA-N", "inchi": "InChI=1S/H2O2/c1-2/h1-2H", "smiles": "OO" }, { "compound_id": 2324486, "pref_name": "EBVACICLIB", "inchikey": "QIEKHLDZKRQLLN-FOIQADDNSA-N", "inchi": "InChI=1S/C20H27F2N5O4S/c1-20(29)7-3-4-15(20)27-17-12(10-14(16(21)22)18(27)28)11-23-19(25-17)24-13-5-8-26(9-6-13)32(2,30)31/h10-11,13,15-16,29H,3-9H2,1-2H3,(H,23,24,25)/t15-,20-/m1/s1", "smiles": "C[C@@]1(O)CCC[C@H]1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21" }, { "compound_id": 2123127, "pref_name": "BACAMPICILLIN HYDROCHLORIDE", "inchikey": "IWVTXAGTHUECPN-ANBBSHPLSA-N", "inchi": "InChI=1S/C21H27N3O7S.ClH/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12;/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25);1H/t11?,13-,14-,15+,18-;/m1./s1", "smiles": "CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C.Cl" }, { "compound_id": 2319967, "pref_name": "VABORBACTAM", "inchikey": "IOOWNWLVCOUUEX-WPRPVWTQSA-N", "inchi": "InChI=1S/C12H16BNO5S/c15-11(7-9-2-1-5-20-9)14-10-4-3-8(6-12(16)17)19-13(10)18/h1-2,5,8,10,18H,3-4,6-7H2,(H,14,15)(H,16,17)/t8-,10-/m0/s1", "smiles": "O=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2cccs2)B(O)O1" }, { "compound_id": 2319437, "pref_name": "TANIBORBACTAM", "inchikey": "PFZUWUXKQPRWAL-PXCJXSSVSA-N", "inchi": "InChI=1S/C19H28BN3O5/c21-8-9-22-14-6-4-12(5-7-14)10-17(24)23-16-11-13-2-1-3-15(19(25)26)18(13)28-20(16)27/h1-3,12,14,16,22,27H,4-11,21H2,(H,23,24)(H,25,26)/t12?,14?,16-/m0/s1", "smiles": "NCCNC1CCC(CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1" }, { "compound_id": 2126445, "pref_name": "DEXLOXIGLUMIDE", "inchikey": "QNQZBKQEIFTHFZ-GOSISDBHSA-N", "inchi": "InChI=1S/C21H30Cl2N2O5/c1-3-4-5-11-25(12-6-13-30-2)21(29)18(9-10-19(26)27)24-20(28)15-7-8-16(22)17(23)14-15/h7-8,14,18H,3-6,9-13H2,1-2H3,(H,24,28)(H,26,27)/t18-/m1/s1", "smiles": "CCCCCN(CCCOC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1" }, { "compound_id": 2125103, "pref_name": "PYRITHIONE ZINC", "inchikey": "PICXIOQBANWBIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/2C5H4NOS.Zn/c2*7-6-4-2-1-3-5(6)8;/h2*1-4H;/q2*-1;+2", "smiles": "[O-]n1ccccc1=S.[O-]n1ccccc1=S.[Zn+2]" }, { "compound_id": 2123213, "pref_name": "BIVALIRUDIN", "inchikey": "OIRCOABEOLEUMC-GEJPAHFPSA-N", "inchi": "InChI=1S/C98H138N24O33/c1-5-52(4)82(96(153)122-39-15-23-70(122)92(149)114-60(30-34-79(134)135)85(142)111-59(29-33-78(132)133)86(143)116-64(43-55-24-26-56(123)27-25-55)89(146)118-67(97(154)155)40-51(2)3)119-87(144)61(31-35-80(136)137)112-84(141)58(28-32-77(130)131)113-88(145)63(42-54-18-10-7-11-19-54)117-90(147)66(45-81(138)139)110-76(129)50-107-83(140)65(44-71(100)124)109-75(128)49-106-73(126)47-104-72(125)46-105-74(127)48-108-91(148)68-21-13-38-121(68)95(152)62(20-12-36-103-98(101)102)115-93(150)69-22-14-37-120(69)94(151)57(99)41-53-16-8-6-9-17-53/h6-11,16-19,24-27,51-52,57-70,82,123H,5,12-15,20-23,28-50,99H2,1-4H3,(H2,100,124)(H,104,125)(H,105,127)(H,106,126)(H,107,140)(H,108,148)(H,109,128)(H,110,129)(H,111,142)(H,112,141)(H,113,145)(H,114,149)(H,115,150)(H,116,143)(H,117,147)(H,118,146)(H,119,144)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H,138,139)(H,154,155)(H4,101,102,103)/t52-,57+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,82-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O" }, { "compound_id": 2137952, "pref_name": "4',5-DIHYDROXY-DICLOFENAC", "inchikey": "DRZFITWJHHNHAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11Cl2NO4/c15-10-5-9(19)6-11(16)14(10)17-12-2-1-8(18)3-7(12)4-13(20)21/h1-3,5-6,17-19H,4H2,(H,20,21)", "smiles": "O=C(O)Cc1cc(O)ccc1Nc1c(Cl)cc(O)cc1Cl" }, { "compound_id": 2125595, "pref_name": "VERTEPORFIN", "inchikey": "NJLRKAMQPVVOIU-IXZGEAKMSA-N", "inchi": "InChI=1S/2C41H42N4O8/c1-9-23-20(2)29-17-34-27-13-10-26(39(49)52-7)38(40(50)53-8)41(27,5)35(45-34)19-30-22(4)24(11-14-36(46)47)32(44-30)18-33-25(12-15-37(48)51-6)21(3)28(43-33)16-31(23)42-29;1-9-23-20(2)29-17-34-27-13-10-26(39(49)52-7)38(40(50)53-8)41(27,5)35(45-34)19-30-22(4)25(12-15-37(48)51-6)33(44-30)18-32-24(11-14-36(46)47)21(3)28(43-32)16-31(23)42-29/h2*9-10,13,16-19,38,42,44H,1,11-12,14-15H2,2-8H3,(H,46,47)/b2*28-16-,29-17-,30-19-,31-16-,32-18-,33-18-,34-17-,35-19-", "smiles": "C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)c(CCC(=O)OC)c4C)C1(C)C3=CC=C(C(=O)OC)C1C(=O)OC.C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)OC)c(CCC(=O)O)c4C)C1(C)C3=CC=C(C(=O)OC)C1C(=O)OC" }, { "compound_id": 2125575, "pref_name": "VALPROIC ACID", "inchikey": "NIJJYAXOARWZEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)", "smiles": "CCCC(CCC)C(=O)O" }, { "compound_id": 2124656, "pref_name": "METOCURINE IODIDE", "inchikey": "DIGFQJFCDPKEPF-OIUSMDOTSA-L", "inchi": "InChI=1S/C40H48N2O6.2HI/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36;;/h9-14,21-24,31-32H,15-20H2,1-8H3;2*1H/q+2;;/p-2/t31-,32+;;/m0../s1", "smiles": "COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)[C@H]3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3.[I-].[I-]" }, { "compound_id": 2321563, "pref_name": "CLOMACRAN", "inchikey": "JFRLWWDJCFYFSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21ClN2/c1-21(2)11-5-7-14-15-6-3-4-8-17(15)20-18-10-9-13(19)12-16(14)18/h3-4,6,8-10,12,14,20H,5,7,11H2,1-2H3", "smiles": "CN(C)CCCC1c2ccccc2Nc2ccc(Cl)cc21" }, { "compound_id": 2319081, "pref_name": "L-EFLORNITHINE HYDROCHLORIDE", "inchikey": "VKDGNNYJFSHYKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12F2N2O2.ClH/c7-4(8)6(10,5(11)12)2-1-3-9;/h4H,1-3,9-10H2,(H,11,12);1H", "smiles": "Cl.NCCCC(N)(C(=O)O)C(F)F" }, { "compound_id": 2137985, "pref_name": "2-[(DIPHENYLMETHYL)SULFONYL] ACETIC ACID", "inchikey": "XTXZDQKYJIHOMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O4S/c16-14(17)11-20(18,19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17)", "smiles": "O=C(O)CS(=O)(=O)C(c1ccccc1)c1ccccc1" }, { "compound_id": 2323660, "pref_name": "GPI-1485", "inchikey": "FOPALECPEUVCTL-QMMMGPOBSA-N", "inchi": "InChI=1S/C12H19NO4/c1-4-12(2,3)9(14)10(15)13-7-5-6-8(13)11(16)17/h8H,4-7H2,1-3H3,(H,16,17)/t8-/m0/s1", "smiles": "CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)O" }, { "compound_id": 2126757, "pref_name": "FLUVOXAMINE", "inchikey": "CJOFXWAVKWHTFT-XSFVSMFZSA-N", "inchi": "InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+", "smiles": "COCCCC/C(=N\\OCCN)c1ccc(C(F)(F)F)cc1" }, { "compound_id": 2320981, "pref_name": "PRENYLAMINE", "inchikey": "IFFPICMESYHZPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27N/c1-20(19-21-11-5-2-6-12-21)25-18-17-24(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,20,24-25H,17-19H2,1H3", "smiles": "CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1" }, { "compound_id": 2129251, "pref_name": "IODOHIPPURATE", "inchikey": "CORFWQGVBFFZHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8INO3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)", "smiles": "O=C(O)CNC(=O)c1ccccc1I" }, { "compound_id": 2319540, "pref_name": "MEQUITAZINE", "inchikey": "HOKDBMAJZXIPGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2", "smiles": "c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2" }, { "compound_id": 2123439, "pref_name": "CHLORPROMAZINE HYDROCHLORIDE", "inchikey": "FBSMERQALIEGJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19ClN2S.ClH/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20;/h3-4,6-9,12H,5,10-11H2,1-2H3;1H", "smiles": "CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21.Cl" }, { "compound_id": 2122978, "pref_name": "AMINOSALICYLATE SODIUM", "inchikey": "GMUQJDAYXZXBOT-UHFFFAOYSA-M", "inchi": "InChI=1S/C7H7NO3.Na.2H2O/c8-4-1-2-5(7(10)11)6(9)3-4;;;/h1-3,9H,8H2,(H,10,11);;2*1H2/q;+1;;/p-1", "smiles": "Nc1ccc(C(=O)[O-])c(O)c1.O.O.[Na+]" }, { "compound_id": 2123357, "pref_name": "CEFOTAXIME SODIUM", "inchikey": "AZZMGZXNTDTSME-JUZDKLSSSA-M", "inchi": "InChI=1S/C16H17N5O7S2.Na/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8;/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26);/q;+1/p-1/b20-9-;/t10-,14-;/m1./s1", "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1.[Na+]" }, { "compound_id": 2320024, "pref_name": "BOMBESIN", "inchikey": "QXZBMSIDSOZZHK-DOPDSADYSA-N", "inchi": "InChI=1S/C71H110N24O18S/c1-34(2)24-47(92-62(105)43(14-11-22-79-71(76)77)89-64(107)45(15-18-52(72)96)90-63(106)44-17-20-55(99)85-44)61(104)81-31-56(100)87-51(28-54(74)98)69(112)91-46(16-19-53(73)97)65(108)94-49(26-38-29-80-41-13-10-9-12-40(38)41)66(109)84-37(7)60(103)95-58(36(5)6)70(113)82-32-57(101)86-50(27-39-30-78-33-83-39)68(111)93-48(25-35(3)4)67(110)88-42(59(75)102)21-23-114-8/h9-10,12-13,29-30,33-37,42-51,58,80H,11,14-28,31-32H2,1-8H3,(H2,72,96)(H2,73,97)(H2,74,98)(H2,75,102)(H,78,83)(H,81,104)(H,82,113)(H,84,109)(H,85,99)(H,86,101)(H,87,100)(H,88,110)(H,89,107)(H,90,106)(H,91,112)(H,92,105)(H,93,111)(H,94,108)(H,95,103)(H4,76,77,79)/t37-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,58-/m0/s1", "smiles": "CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(C)C)C(N)=O" }, { "compound_id": 2320587, "pref_name": "URB-597", "inchikey": "ROFVXGGUISEHAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2O3/c21-19(23)16-8-4-6-14(12-16)15-7-5-11-18(13-15)25-20(24)22-17-9-2-1-3-10-17/h4-8,11-13,17H,1-3,9-10H2,(H2,21,23)(H,22,24)", "smiles": "NC(=O)c1cccc(-c2cccc(OC(=O)NC3CCCCC3)c2)c1" }, { "compound_id": 2319681, "pref_name": "ISAVUCONAZONIUM", "inchikey": "RSWOJTICKMKTER-QXLBVTBOSA-N", "inchi": "InChI=1S/C35H35F2N8O5S/c1-22(33-42-30(18-51-33)25-9-7-24(15-38)8-10-25)35(48,28-14-27(36)11-12-29(28)37)19-45-21-44(20-41-45)23(2)50-34(47)43(4)32-26(6-5-13-40-32)17-49-31(46)16-39-3/h5-14,18,20-23,39,48H,16-17,19H2,1-4H3/q+1/t22-,23?,35+/m0/s1", "smiles": "CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1" }, { "compound_id": 2319704, "pref_name": "AZD-8848", "inchikey": "FEFIBEHSXLKJGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H43N7O5/c1-3-4-16-41-28-32-26(30)25-27(33-28)36(29(38)31-25)13-7-12-35(11-6-10-34-14-17-40-18-15-34)21-23-9-5-8-22(19-23)20-24(37)39-2/h5,8-9,19H,3-4,6-7,10-18,20-21H2,1-2H3,(H,31,38)(H2,30,32,33)", "smiles": "CCCCOc1nc(N)c2[nH]c(=O)n(CCCN(CCCN3CCOCC3)Cc3cccc(CC(=O)OC)c3)c2n1" }, { "compound_id": 2125048, "pref_name": "PREDNISOLONE ACETATE", "inchikey": "LRJOMUJRLNCICJ-JZYPGELDSA-N", "inchi": "InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1", "smiles": "CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C" }, { "compound_id": 2319613, "pref_name": "BICTEGRAVIR SODIUM", "inchikey": "WJNFBIVCQMPPJC-FQYDJHLKSA-M", "inchi": "InChI=1S/C21H18F3N3O5.Na/c22-9-3-14(23)12(15(24)4-9)6-25-20(30)13-7-26-8-16-27(10-1-2-11(5-10)32-16)21(31)17(26)19(29)18(13)28;/h3-4,7,10-11,16,29H,1-2,5-6,8H2,(H,25,30);/q;+1/p-1/t10-,11+,16+;/m0./s1", "smiles": "O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c([O-])c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2.[Na+]" }, { "compound_id": 2124894, "pref_name": "PARICALCITOL", "inchikey": "BPKAHTKRCLCHEA-UBFJEZKGSA-N", "inchi": "InChI=1S/C27H44O3/c1-18(8-9-19(2)26(3,4)30)24-12-13-25-21(7-6-14-27(24,25)5)11-10-20-15-22(28)17-23(29)16-20/h8-11,18-19,22-25,28-30H,6-7,12-17H2,1-5H3/b9-8+,21-11+/t18-,19+,22-,23-,24-,25+,27-/m1/s1", "smiles": "C[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C)C(C)(C)O" }, { "compound_id": 2123462, "pref_name": "CILOSTAZOL", "inchikey": "RRGUKTPIGVIEKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27N5O2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h10-11,14,16H,1-9,12-13H2,(H,21,26)", "smiles": "O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1" }, { "compound_id": 2124628, "pref_name": "METHOTREXATE SODIUM", "inchikey": "DASQOOZCTWOQPA-GXKRWWSZSA-L", "inchi": "InChI=1S/C20H22N8O5.2Na/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30;;/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27);;/q;2*+1/p-2/t13-;;/m0../s1", "smiles": "CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1.[Na+].[Na+]" }, { "compound_id": 2123030, "pref_name": "APALUTAMIDE", "inchikey": "HJBWBFZLDZWPHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15F4N5O2S/c1-27-17(31)13-4-3-11(8-15(13)22)30-19(33)29(18(32)20(30)5-2-6-20)12-7-14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10H,2,5-6H2,1H3,(H,27,31)", "smiles": "CNC(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F" }, { "compound_id": 2126737, "pref_name": "FLUCICLATIDE", "inchikey": "VXFFXZSNVKXXIB-SCSBXPEDSA-N", "inchi": "InChI=1S/C75H115FN18O27S3/c76-52-13-11-51(12-14-52)39-87-121-45-65(100)83-19-23-113-27-31-117-34-36-118-35-33-116-30-26-112-22-18-82-64(99)44-120-43-62(97)80-15-5-4-9-54-70(106)93-58-47-123-124-48-59(94-72(108)56(38-67(102)103)89-61(96)40-86-68(104)53(90-73(58)109)10-6-16-85-75(78)79)74(110)91-55(37-50-7-2-1-3-8-50)71(107)92-57(46-122-49-66(101)88-54)69(105)84-20-24-114-28-32-115-29-25-111-21-17-81-63(98)42-119-41-60(77)95/h1-3,7-8,11-14,39,53-59H,4-6,9-10,15-38,40-49H2,(H2,77,95)(H,80,97)(H,81,98)(H,82,99)(H,83,100)(H,84,105)(H,86,104)(H,88,101)(H,89,96)(H,90,109)(H,91,110)(H,92,107)(H,93,106)(H,94,108)(H,102,103)(H4,78,79,85)/b87-39+/t53-,54-,55-,56-,57-,58-,59-/m0/s1", "smiles": "N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NCCOCCOCCOCCNC(=O)COCC(N)=O)CSCC(=O)N[C@@H](CCCCNC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCNC(=O)CO/N=C/c1ccc(F)cc1)C(=O)N2" }, { "compound_id": 2123604, "pref_name": "DECAMETHONIUM BROMIDE", "inchikey": "HLXQFVXURMXRPU-UHFFFAOYSA-L", "inchi": "InChI=1S/C16H38N2.2BrH/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6;;/h7-16H2,1-6H3;2*1H/q+2;;/p-2", "smiles": "C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C.[Br-].[Br-]" }, { "compound_id": 2126729, "pref_name": "FISPEMIFENE", "inchikey": "NKZTZAQIKKGTDB-QPLCGJKRSA-N", "inchi": "InChI=1S/C26H27ClO3/c27-16-15-25(21-7-3-1-4-8-21)26(22-9-5-2-6-10-22)23-11-13-24(14-12-23)30-20-19-29-18-17-28/h1-14,28H,15-20H2/b26-25-", "smiles": "OCCOCCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1" }, { "compound_id": 2319892, "pref_name": "BILB-1941", "inchikey": "JBSNALXXNTWUEC-SFQUDFHCSA-N", "inchi": "InChI=1S/C34H34N4O4/c1-38-28-21-24(13-16-26(28)30(23-7-2-3-8-23)31(38)27-9-4-5-20-35-27)32(41)37-34(18-6-19-34)33(42)36-25-14-10-22(11-15-25)12-17-29(39)40/h4-5,9-17,20-21,23H,2-3,6-8,18-19H2,1H3,(H,36,42)(H,37,41)(H,39,40)/b17-12+", "smiles": "Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCC3)cc21" }, { "compound_id": 2127224, "pref_name": "LIVOLETIDE", "inchikey": "JXPWLIYXIWGWSA-CLBRJLNISA-N", "inchi": "InChI=1S/C40H63N15O13/c1-19(2)31-38(67)51-23(8-11-29(42)58)34(63)53-26(17-56)39(68)55-14-4-6-27(55)37(66)50-24(9-12-30(59)60)33(62)52-25(15-20-16-45-18-47-20)36(65)49-22(7-10-28(41)57)32(61)48-21(35(64)54-31)5-3-13-46-40(43)44/h16,18-19,21-27,31,56H,3-15,17H2,1-2H3,(H2,41,57)(H2,42,58)(H,45,47)(H,48,61)(H,49,65)(H,50,66)(H,51,67)(H,52,62)(H,53,63)(H,54,64)(H,59,60)(H4,43,44,46)/t21-,22-,23-,24-,25-,26-,27-,31-/m0/s1", "smiles": "CC(C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O" }, { "compound_id": 2124149, "pref_name": "HALOFANTRINE HYDROCHLORIDE", "inchikey": "WANGFTDWOFGECH-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H30Cl2F3NO.ClH/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23;/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3;1H", "smiles": "CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12.Cl" }, { "compound_id": 2318966, "pref_name": "BUTYLSCOPOLAMINE BROMIDE", "inchikey": "HOZOZZFCZRXYEK-GSWUYBTGSA-M", "inchi": "InChI=1S/C21H30NO4.BrH/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14;/h5-9,15-20,23H,3-4,10-13H2,1-2H3;1H/q+1;/p-1/t15-,16-,17-,18+,19-,20+,22?;/m1./s1", "smiles": "CCCC[N+]1(C)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21.[Br-]" }, { "compound_id": 2127564, "pref_name": "NONIVAMIDE", "inchikey": "RGOVYLWUIBMPGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27NO3/c1-3-4-5-6-7-8-9-17(20)18-13-14-10-11-15(19)16(12-14)21-2/h10-12,19H,3-9,13H2,1-2H3,(H,18,20)", "smiles": "CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1" }, { "compound_id": 2137698, "pref_name": "4-HYDROXYMETHYL AMBRISENTAN", "inchikey": "PDUAYPFMBRYSNN-LJQANCHMSA-N", "inchi": "InChI=1S/C22H22N2O5/c1-15-13-18(14-25)24-21(23-15)29-19(20(26)27)22(28-2,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-13,19,25H,14H2,1-2H3,(H,26,27)/t19-/m1/s1", "smiles": "COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(CO)n1)C(=O)O" }, { "compound_id": 2127650, "pref_name": "OSIMERTINIB", "inchikey": "DUYJMQONPNNFPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)", "smiles": "C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C" }, { "compound_id": 2323903, "pref_name": "FIGOPITANT", "inchikey": "HUTHJVYJUPXHDF-DEOSSOPVSA-N", "inchi": "InChI=1S/C27H31F6N3O/c1-34(10-9-20-15-22(26(28,29)30)17-23(16-20)27(31,32)33)25(37)24(21-5-3-2-4-6-21)36-13-11-35(12-14-36)18-19-7-8-19/h2-6,15-17,19,24H,7-14,18H2,1H3/t24-/m0/s1", "smiles": "CN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H](c1ccccc1)N1CCN(CC2CC2)CC1" }, { "compound_id": 2319707, "pref_name": "ISOETHARINE", "inchikey": "HUYWAWARQUIQLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,13-17H,4H2,1-3H3", "smiles": "CCC(NC(C)C)C(O)c1ccc(O)c(O)c1" }, { "compound_id": 2122888, "pref_name": "AFATINIB DIMALEATE", "inchikey": "USNRYVNRPYXCSP-JUGPPOIOSA-N", "inchi": "InChI=1S/C24H25ClFN5O3.2C4H4O4/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15;2*5-3(6)1-2-4(7)8/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29);2*1-2H,(H,5,6)(H,7,8)/b4-3+;2*2-1-/t16-;;/m0../s1", "smiles": "CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1.O=C(O)/C=C\\C(=O)O.O=C(O)/C=C\\C(=O)O" }, { "compound_id": 2320165, "pref_name": "AMMONIA N 13", "inchikey": "QGZKDVFQNNGYKY-BJUDXGSMSA-N", "inchi": "InChI=1S/H3N/h1H3/i1-1", "smiles": "[13NH3]" }, { "compound_id": 2322309, "pref_name": "ETHYL PYRUVATE", "inchikey": "XXRCUYVCPSWGCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3", "smiles": "CCOC(=O)C(C)=O" }, { "compound_id": 2124351, "pref_name": "IOPROMIDE", "inchikey": "DGAIEPBNLOQYER-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29)", "smiles": "COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I" }, { "compound_id": 2324311, "pref_name": "PIPERINE", "inchikey": "MXXWOMGUGJBKIW-YPCIICBESA-N", "inchi": "InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+", "smiles": "O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1" }, { "compound_id": 2321818, "pref_name": "ETHYLENE", "inchikey": "VGGSQFUCUMXWEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4/c1-2/h1-2H2", "smiles": "C=C" }, { "compound_id": 2321864, "pref_name": "MK-0533", "inchikey": "STWITCBWQHTJFJ-XMMPIXPASA-N", "inchi": "InChI=1S/C28H24F3NO6/c1-4-24(27(34)35)37-20-7-5-6-18(14-20)32-16(2)25(26(33)17-8-10-19(36-3)11-9-17)22-13-12-21(15-23(22)32)38-28(29,30)31/h5-15,24H,4H2,1-3H3,(H,34,35)/t24-/m1/s1", "smiles": "CC[C@@H](Oc1cccc(-n2c(C)c(C(=O)c3ccc(OC)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O" }, { "compound_id": 2323802, "pref_name": "AZD-8165", "inchikey": "YUHNXUAATAMVKD-PZJWPPBQSA-N", "inchi": "InChI=1S/C23H21ClFN7O4/c1-2-20(33)36-21(14-3-6-17(25)7-4-14)23(35)32-19(9-10-28-32)22(34)26-12-15-11-16(24)5-8-18(15)31-13-27-29-30-31/h3-8,10-11,13,19,21H,2,9,12H2,1H3,(H,26,34)/t19-,21+/m0/s1", "smiles": "CCC(=O)O[C@@H](C(=O)N1N=CC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1)c1ccc(F)cc1" }, { "compound_id": 2321300, "pref_name": "NOMIFENSINE", "inchikey": "XXPANQJNYNUNES-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3", "smiles": "CN1Cc2c(N)cccc2C(c2ccccc2)C1" }, { "compound_id": 2127980, "pref_name": "QUIZARTINIB", "inchikey": "CVWXJKQAOSCOAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H32N6O4S/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,33,36)", "smiles": "CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1" }, { "compound_id": 2125225, "pref_name": "SELINEXOR", "inchikey": "DEVSOMFAQLZNKR-RJRFIUFISA-N", "inchi": "InChI=1S/C17H11F6N7O/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15-26-9-30(29-15)4-1-14(31)28-27-13-8-24-2-3-25-13/h1-9H,(H,25,27)(H,28,31)/b4-1-", "smiles": "O=C(/C=C\\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1cnccn1" }, { "compound_id": 2319788, "pref_name": "ENCAINIDE HYDROCHLORIDE", "inchikey": "OJIIZIWOLTYOBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N2O2.ClH/c1-24-16-6-5-8-19(24)13-10-17-7-3-4-9-21(17)23-22(25)18-11-14-20(26-2)15-12-18;/h3-4,7,9,11-12,14-15,19H,5-6,8,10,13,16H2,1-2H3,(H,23,25);1H", "smiles": "COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1.Cl" }, { "compound_id": 2137870, "pref_name": "M3", "inchikey": "AGXRTZITFWDMAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2O3/c17-13(18)9-16-14(19)11-6-4-10(5-7-11)12-3-1-2-8-15-12/h1-8H,9H2,(H,16,19)(H,17,18)", "smiles": "O=C(O)CNC(=O)c1ccc(-c2ccccn2)cc1" }, { "compound_id": 2318738, "pref_name": "OCTENIDINE", "inchikey": "ZVXNYZWXUADSRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H62N4/c1-3-5-7-9-15-19-27-37-35-23-31-39(32-24-35)29-21-17-13-11-12-14-18-22-30-40-33-25-36(26-34-40)38-28-20-16-10-8-6-4-2/h23-26,31-34H,3-22,27-30H2,1-2H3", "smiles": "CCCCCCCCN=c1ccn(CCCCCCCCCCn2ccc(=NCCCCCCCC)cc2)cc1" }, { "compound_id": 2318953, "pref_name": "DYCLONINE", "inchikey": "BZEWSEKUUPWQDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H27NO2/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19/h7-10H,2-6,11-15H2,1H3", "smiles": "CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1" }, { "compound_id": 2125050, "pref_name": "PREDNISOLONE SODIUM PHOSPHATE", "inchikey": "VJZLQIPZNBPASX-OJJGEMKLSA-L", "inchi": "InChI=1S/C21H29O8P.2Na/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19;;/h5,7,9,14-16,18,23,25H,3-4,6,8,10-11H2,1-2H3,(H2,26,27,28);;/q;2*+1/p-2/t14-,15-,16-,18+,19-,20-,21-;;/m0../s1", "smiles": "C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+]" }, { "compound_id": 2124726, "pref_name": "NALOXONE HYDROCHLORIDE", "inchikey": "RGPDIGOSVORSAK-STHHAXOLSA-N", "inchi": "InChI=1S/C19H21NO4.ClH/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11;/h2-4,14,17,21,23H,1,5-10H2;1H/t14-,17+,18+,19-;/m1./s1", "smiles": "C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.Cl" }, { "compound_id": 2320053, "pref_name": "GALLOPAMIL", "inchikey": "XQLWNAFCTODIRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H40N2O5/c1-20(2)28(19-29,22-17-25(33-6)27(35-8)26(18-22)34-7)13-9-14-30(3)15-12-21-10-11-23(31-4)24(16-21)32-5/h10-11,16-18,20H,9,12-15H2,1-8H3", "smiles": "COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC" }, { "compound_id": 2324336, "pref_name": "FISOGATINIB", "inchikey": "MGZKYOAQVGSSGC-DLBZAZTESA-N", "inchi": "InChI=1S/C24H24Cl2N4O4/c1-4-20(31)28-16-7-8-34-12-17(16)30-24-27-11-14-9-13(5-6-15(14)29-24)21-22(25)18(32-2)10-19(33-3)23(21)26/h4-6,9-11,16-17H,1,7-8,12H2,2-3H3,(H,28,31)(H,27,29,30)/t16-,17+/m0/s1", "smiles": "C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1" }, { "compound_id": 2127189, "pref_name": "LEVOKETOCONAZOLE", "inchikey": "XMAYWYJOQHXEEK-ZEQKJWHPSA-N", "inchi": "InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1", "smiles": "CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1" }, { "compound_id": 2123946, "pref_name": "ETOPOSIDE PHOSPHATE", "inchikey": "LIQODXNTTZAGID-OCBXBXKTSA-N", "inchi": "InChI=1S/C29H33O16P/c1-11-38-9-20-27(42-11)23(30)24(31)29(43-20)44-25-14-7-17-16(40-10-41-17)6-13(14)21(22-15(25)8-39-28(22)32)12-4-18(36-2)26(19(5-12)37-3)45-46(33,34)35/h4-7,11,15,20-25,27,29-31H,8-10H2,1-3H3,(H2,33,34,35)/t11-,15+,20-,21-,22+,23-,24-,25-,27-,29+/m1/s1", "smiles": "COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OP(=O)(O)O" }, { "compound_id": 2138326, "pref_name": "ETHINYL ESTRADIOL-3-O-GLUCURONIDE", "inchikey": "DYBBEZHAELJFKW-RYOJVZDYSA-N", "inchi": "InChI=1S/C26H32O8/c1-3-26(32)11-9-18-17-6-4-13-12-14(5-7-15(13)16(17)8-10-25(18,26)2)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h1,5,7,12,16-22,24,27-29,32H,4,6,8-11H2,2H3,(H,30,31)/t16-,17-,18+,19+,20+,21-,22+,24?,25+,26+/m1/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)ccc4[C@H]3CC[C@@]21C" }, { "compound_id": 2127432, "pref_name": "MORICIZINE", "inchikey": "FUBVWMNBEHXPSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N3O4S/c1-2-29-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)30-20)21(26)9-10-24-11-13-28-14-12-24/h3-8,15H,2,9-14H2,1H3,(H,23,27)", "smiles": "CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2" }, { "compound_id": 2126544, "pref_name": "EFAPROXIRAL", "inchikey": "BNFRJXLZYUTIII-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)", "smiles": "Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1" }, { "compound_id": 2127867, "pref_name": "PLINABULIN", "inchikey": "UNRCMCRRFYFGFX-TYPNBTCFSA-N", "inchi": "InChI=1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9-,15-10-", "smiles": "CC(C)(C)c1[nH]cnc1/C=c1\\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O" }, { "compound_id": 2320903, "pref_name": "FARAMPATOR", "inchikey": "XFVRBYKKGGDPAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N3O2/c16-12(15-6-2-1-3-7-15)9-4-5-10-11(8-9)14-17-13-10/h4-5,8H,1-3,6-7H2", "smiles": "O=C(c1ccc2nonc2c1)N1CCCCC1" }, { "compound_id": 2320233, "pref_name": "PROPOXYPHENE", "inchikey": "XLMALTXPSGQGBX-GCJKJVERSA-N", "inchi": "InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22+/m1/s1", "smiles": "CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C" }, { "compound_id": 2124410, "pref_name": "LABETALOL HYDROCHLORIDE", "inchikey": "WQVZLXWQESQGIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N2O3.ClH/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24;/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24);1H", "smiles": "CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1.Cl" }, { "compound_id": 2125250, "pref_name": "SODIUM ACETATE", "inchikey": "VMHLLURERBWHNL-UHFFFAOYSA-M", "inchi": "InChI=1S/C2H4O2.Na/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1", "smiles": "CC(=O)[O-].[Na+]" }, { "compound_id": 2127193, "pref_name": "LEVOSIMENDAN", "inchikey": "WHXMKTBCFHIYNQ-SECBINFHSA-N", "inchi": "InChI=1S/C14H12N6O/c1-9-6-13(21)19-20-14(9)10-2-4-11(5-3-10)17-18-12(7-15)8-16/h2-5,9,17H,6H2,1H3,(H,19,21)/t9-/m1/s1", "smiles": "C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1" }, { "compound_id": 2131083, "pref_name": "SIBUTRAMINE", "inchikey": "UNAANXDKBXWMLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26ClN/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14/h6-9,13,16H,5,10-12H2,1-4H3", "smiles": "CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1" }, { "compound_id": 2128244, "pref_name": "SODIUM SULFIDE", "inchikey": "ZGHLCBJZQLNUAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/2Na.9H2O.S/h;;9*1H2;/q2*+1;;;;;;;;;;-2", "smiles": "O.O.O.O.O.O.O.O.O.[Na+].[Na+].[S-2]" }, { "compound_id": 2125515, "pref_name": "TRIAMCINOLONE DIACETATE", "inchikey": "XGMPVBXKDAHORN-RBWIMXSLSA-N", "inchi": "InChI=1S/C25H31FO8/c1-13(27)33-12-20(31)25(32)21(34-14(2)28)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30,32H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22-,23-,24-,25+/m0/s1", "smiles": "CC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C" }, { "compound_id": 2320961, "pref_name": "BETULINIC ACID", "inchikey": "QGJZLNKBHJESQX-FZFNOLFKSA-N", "inchi": "InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1", "smiles": "C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12" }, { "compound_id": 2125062, "pref_name": "PROCAINE HYDROCHLORIDE", "inchikey": "HCBIBCJNVBAKAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20N2O2.ClH/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;/h5-8H,3-4,9-10,14H2,1-2H3;1H", "smiles": "CCN(CC)CCOC(=O)c1ccc(N)cc1.Cl" }, { "compound_id": 2123697, "pref_name": "DIETHYLSTILBESTROL", "inchikey": "RGLYKWWBQGJZGM-ISLYRVAYSA-N", "inchi": "InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+", "smiles": "CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1" }, { "compound_id": 2126684, "pref_name": "FASUDIL HYDROCHLORIDE", "inchikey": "LFVPBERIVUNMGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N3O2S.ClH/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14;/h1,3-5,7,11,15H,2,6,8-10H2;1H", "smiles": "Cl.O=S(=O)(c1cccc2cnccc12)N1CCCNCC1" }, { "compound_id": 2324040, "pref_name": "CALCIUM HYDROXIDE", "inchikey": "AXCZMVOFGPJBDE-UHFFFAOYSA-L", "inchi": "InChI=1S/Ca.2H2O/h;2*1H2/q+2;;/p-2", "smiles": "[Ca+2].[OH-].[OH-]" }, { "compound_id": 2319992, "pref_name": "U-50488 METHANE SULFONATE", "inchikey": "VQLPLYSROCPWFF-QZTJIDSGSA-N", "inchi": "InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1", "smiles": "CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCC1" }, { "compound_id": 2319152, "pref_name": "POZANICLINE", "inchikey": "YRVIKLBSVVNSHF-JTQLQIEISA-N", "inchi": "InChI=1S/C11H16N2O/c1-9-11(5-3-6-12-9)14-8-10-4-2-7-13-10/h3,5-6,10,13H,2,4,7-8H2,1H3/t10-/m0/s1", "smiles": "Cc1ncccc1OC[C@@H]1CCCN1" }, { "compound_id": 2318751, "pref_name": "DAGROCORAT", "inchikey": "QJJBNCHSWFGXML-KEKPKEOLSA-N", "inchi": "InChI=1S/C29H29F3N2O2/c1-19-25(8-5-15-33-19)34-26(35)22-10-12-24-21(16-22)9-11-23-18-28(36,29(30,31)32)14-13-27(23,24)17-20-6-3-2-4-7-20/h2-8,10,12,15-16,23,36H,9,11,13-14,17-18H2,1H3,(H,34,35)/t23-,27+,28-/m1/s1", "smiles": "Cc1ncccc1NC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](O)(C(F)(F)F)CC[C@@]21Cc1ccccc1" }, { "compound_id": 2322070, "pref_name": "BIRICODAR", "inchikey": "CGVWPQOFHSAKRR-NDEPHWFRSA-N", "inchi": "InChI=1S/C34H41N3O7/c1-41-29-20-26(21-30(42-2)32(29)43-3)31(38)33(39)37-19-5-4-16-28(37)34(40)44-27(14-6-10-24-12-8-17-35-22-24)15-7-11-25-13-9-18-36-23-25/h8-9,12-13,17-18,20-23,27-28H,4-7,10-11,14-16,19H2,1-3H3/t28-/m0/s1", "smiles": "COc1cc(C(=O)C(=O)N2CCCC[C@H]2C(=O)OC(CCCc2cccnc2)CCCc2cccnc2)cc(OC)c1OC" }, { "compound_id": 2321446, "pref_name": "CARBETAPENTANE", "inchikey": "CFJMRBQWBDQYMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3", "smiles": "CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1" }, { "compound_id": 2320269, "pref_name": "DIHYDROXYACETONE", "inchikey": "RXKJFZQQPQGTFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2", "smiles": "O=C(CO)CO" }, { "compound_id": 2320221, "pref_name": "FENAMIC ACID ", "inchikey": "ZWJINEZUASEZBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,14H,(H,15,16)", "smiles": "O=C(O)c1ccccc1Nc1ccccc1" }, { "compound_id": 2124769, "pref_name": "NICOTINE", "inchikey": "SNICXCGAKADSCV-JTQLQIEISA-N", "inchi": "InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1", "smiles": "CN1CCC[C@H]1c1cccnc1" }, { "compound_id": 2127759, "pref_name": "PF-00446687", "inchikey": "WHPJOAUPIZDJNX-AGGGUQDCSA-N", "inchi": "InChI=1S/C28H36F2N2O2/c1-18-14-31(15-19(2)28(18,34)20-9-7-6-8-10-20)26(33)24-17-32(27(3,4)5)16-23(24)22-12-11-21(29)13-25(22)30/h6-13,18-19,23-24,34H,14-17H2,1-5H3/t18-,19+,23-,24+,28-/m0/s1", "smiles": "C[C@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@@H](C)[C@]1(O)c1ccccc1" }, { "compound_id": 2126281, "pref_name": "CLINDAMYCIN", "inchikey": "KDLRVYVGXIQJDK-AWPVFWJPSA-N", "inchi": "InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9-,10+,11-,12+,13-,14+,15+,16+,18+/m0/s1", "smiles": "CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1" }, { "compound_id": 2128172, "pref_name": "SEMUSTINE", "inchikey": "FVLVBPDQNARYJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18ClN3O2/c1-8-2-4-9(5-3-8)12-10(15)14(13-16)7-6-11/h8-9H,2-7H2,1H3,(H,12,15)", "smiles": "CC1CCC(NC(=O)N(CCCl)N=O)CC1" }, { "compound_id": 2322408, "pref_name": "OXI-4503", "inchikey": "GSOXMQLWUDQTNT-WAYWQWQTSA-N", "inchi": "InChI=1S/C18H22O12P2/c1-25-13-8-7-12(16(29-31(19,20)21)18(13)30-32(22,23)24)6-5-11-9-14(26-2)17(28-4)15(10-11)27-3/h5-10H,1-4H3,(H2,19,20,21)(H2,22,23,24)/b6-5-", "smiles": "COc1cc(/C=C\\c2ccc(OC)c(OP(=O)(O)O)c2OP(=O)(O)O)cc(OC)c1OC" }, { "compound_id": 2321581, "pref_name": "CESIUM", "inchikey": "TVFDJXOCXUVLDH-UHFFFAOYSA-N", "inchi": "InChI=1S/Cs", "smiles": "[Cs]" }, { "compound_id": 2320246, "pref_name": "BETAZOLE", "inchikey": "JXDFEQONERDKSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)", "smiles": "NCCc1cc[nH]n1" }, { "compound_id": 2123083, "pref_name": "ATAZANAVIR", "inchikey": "AXRYRYVKAWYZBR-GASGPIRDSA-N", "inchi": "InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1", "smiles": "COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C" }, { "compound_id": 2319790, "pref_name": "ABIVERTINIB", "inchikey": "UOFYSRZSLXWIQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26FN7O2/c1-3-23(35)29-17-5-4-6-19(15-17)36-25-20-9-10-28-24(20)31-26(32-25)30-18-7-8-22(21(27)16-18)34-13-11-33(2)12-14-34/h3-10,15-16H,1,11-14H2,2H3,(H,29,35)(H2,28,30,31,32)", "smiles": "C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1" }, { "compound_id": 2127872, "pref_name": "POLIHEXANIDE", "inchikey": "VAZJLPXFVQHDFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19N5/c1-2-3-4-5-6-12-8(11)13-7(9)10/h2-6H2,1H3,(H6,9,10,11,12,13)", "smiles": "CCCCCCNC(=N)NC(=N)N" }, { "compound_id": 2125930, "pref_name": "BEDAQUILINE", "inchikey": "QUIJNHUBAXPXFS-XLJNKUFUSA-N", "inchi": "InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1", "smiles": "COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12" }, { "compound_id": 2128578, "pref_name": "TYRAMINE", "inchikey": "DZGWFCGJZKJUFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2", "smiles": "NCCc1ccc(O)cc1" }, { "compound_id": 2126496, "pref_name": "DOLASETRON", "inchikey": "UKTAZPQNNNJVKR-KJGYPYNMSA-N", "inchi": "InChI=1S/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2/t11-,12-,13+,14+", "smiles": "O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12" }, { "compound_id": 2125307, "pref_name": "STREPTOMYCIN SULFATE", "inchikey": "CFCMMYICHMLDCC-RMIBZTJPSA-N", "inchi": "InChI=1S/C21H39N7O12.H2O4S/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35;1-5(2,3)4/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28);(H2,1,2,3,4)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+;/m0./s1", "smiles": "CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](N=C(N)N)[C@H](O)[C@@H](N=C(N)N)[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O.O=S(=O)(O)O" }, { "compound_id": 2321611, "pref_name": "Y-39983", "inchikey": "JTVBXQAYBIJXRP-SNVBAGLBSA-N", "inchi": "InChI=1S/C16H16N4O/c1-10(17)11-2-4-12(5-3-11)16(21)20-14-7-9-19-15-13(14)6-8-18-15/h2-10H,17H2,1H3,(H2,18,19,20,21)/t10-/m1/s1", "smiles": "C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1" }, { "compound_id": 2319780, "pref_name": "RUBIDIUM CHLORIDE", "inchikey": "FGDZQCVHDSGLHJ-UHFFFAOYSA-M", "inchi": "InChI=1S/ClH.Rb/h1H;/q;+1/p-1", "smiles": "[Cl-].[Rb+]" }, { "compound_id": 2124519, "pref_name": "LORLATINIB", "inchikey": "IIXWYSCJSQVBQM-LLVKDONJSA-N", "inchi": "InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1", "smiles": "C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21" }, { "compound_id": 2127353, "pref_name": "METRONIDAZOLE BENZOATE", "inchikey": "CUUCCLJJOWSASK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N3O4/c1-10-14-9-12(16(18)19)15(10)7-8-20-13(17)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3", "smiles": "Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1" }, { "compound_id": 2126663, "pref_name": "EVACETRAPIB", "inchikey": "IHIUGIVXARLYHP-YBXDKENTSA-N", "inchi": "InChI=1S/C31H36F6N6O2/c1-18-11-19(2)27-25(12-18)26(5-4-10-42(27)16-20-6-8-22(9-7-20)28(44)45)43(29-38-40-41(3)39-29)17-21-13-23(30(32,33)34)15-24(14-21)31(35,36)37/h11-15,20,22,26H,4-10,16-17H2,1-3H3,(H,44,45)/t20-,22-,26-/m0/s1", "smiles": "Cc1cc(C)c2c(c1)[C@@H](N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCCN2C[C@H]1CC[C@H](C(=O)O)CC1" }, { "compound_id": 2320352, "pref_name": "CDC-801", "inchikey": "DDYUBCCTNHWSQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24N2O5/c1-29-19-11-10-14(12-20(19)30-15-6-2-3-7-15)18(13-21(24)26)25-22(27)16-8-4-5-9-17(16)23(25)28/h4-5,8-12,15,18H,2-3,6-7,13H2,1H3,(H2,24,26)", "smiles": "COc1ccc(C(CC(N)=O)N2C(=O)c3ccccc3C2=O)cc1OC1CCCC1" }, { "compound_id": 2126562, "pref_name": "ELIPRODIL", "inchikey": "GGUSQTSTQSHJAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23ClFNO/c21-18-5-3-17(4-6-18)20(24)14-23-11-9-16(10-12-23)13-15-1-7-19(22)8-2-15/h1-8,16,20,24H,9-14H2", "smiles": "OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1" }, { "compound_id": 2324732, "pref_name": "BI-187004", "inchikey": "VVZNCSHIBODHMZ-UZLBHIALSA-N", "inchi": "InChI=1S/C21H18N4O/c22-11-13-3-4-14-10-20-16(17(14)8-13)2-1-7-25(20)21(26)15-5-6-18-19(9-15)24-12-23-18/h3-6,8-9,12,16,20H,1-2,7,10H2,(H,23,24)/t16-,20+/m1/s1", "smiles": "N#Cc1ccc2c(c1)[C@H]1CCCN(C(=O)c3ccc4[nH]cnc4c3)[C@H]1C2" }, { "compound_id": 2123554, "pref_name": "CYCLACILLIN", "inchikey": "HGBLNBBNRORJKI-WCABBAIRSA-N", "inchi": "InChI=1S/C15H23N3O4S/c1-14(2)9(12(20)21)18-10(19)8(11(18)23-14)17-13(22)15(16)6-4-3-5-7-15/h8-9,11H,3-7,16H2,1-2H3,(H,17,22)(H,20,21)/t8-,9+,11-/m1/s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@H]1C(=O)O" }, { "compound_id": 2323905, "pref_name": "IBUPROFEN LYSINE", "inchikey": "IHHXIUAEPKVVII-ZSCHJXSPSA-N", "inchi": "InChI=1S/C13H18O2.C6H14N2O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;7-4-2-1-3-5(8)6(9)10/h4-7,9-10H,8H2,1-3H3,(H,14,15);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1", "smiles": "CC(C)Cc1ccc(C(C)C(=O)O)cc1.NCCCC[C@H](N)C(=O)O" }, { "compound_id": 2321115, "pref_name": "PF-4191834", "inchikey": "DVNQWYLVSNPCJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N3O2S/c1-25-20(9-12-24-25)16-5-7-18(8-6-16)28-19-4-2-3-17(15-19)22(21(23)26)10-13-27-14-11-22/h2-9,12,15H,10-11,13-14H2,1H3,(H2,23,26)", "smiles": "Cn1nccc1-c1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1" }, { "compound_id": 2127386, "pref_name": "MITOLACTOL", "inchikey": "VFKZTMPDYBFSTM-GUCUJZIJSA-N", "inchi": "InChI=1S/C6H12Br2O4/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,9-12H,1-2H2/t3-,4+,5+,6-", "smiles": "O[C@H](CBr)[C@H](O)[C@H](O)[C@@H](O)CBr" }, { "compound_id": 2321886, "pref_name": "TRIPARANOL", "inchikey": "SYHDSBBKRLVLFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H32ClNO2/c1-4-29(5-2)18-19-31-26-16-12-24(13-17-26)27(30,23-10-6-21(3)7-11-23)20-22-8-14-25(28)15-9-22/h6-17,30H,4-5,18-20H2,1-3H3", "smiles": "CCN(CC)CCOc1ccc(C(O)(Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1" }, { "compound_id": 2130429, "pref_name": "OGLUFANIDE DISODIUM", "inchikey": "GDLPAGOVHZLZEK-JBUFHSOLSA-L", "inchi": "InChI=1S/C16H19N3O5.2Na/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12;;/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24);;/q;2*+1/p-2/t11-,13-;;/m0../s1", "smiles": "N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[Na+].[Na+]" }, { "compound_id": 2321292, "pref_name": "BEPRIDIL", "inchikey": "UIEATEWHFDRYRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3", "smiles": "CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1" }, { "compound_id": 2128545, "pref_name": "TRIHEPTANOIN", "inchikey": "PJHKBYALYHRYSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H44O6/c1-4-7-10-13-16-22(25)28-19-21(30-24(27)18-15-12-9-6-3)20-29-23(26)17-14-11-8-5-2/h21H,4-20H2,1-3H3", "smiles": "CCCCCCC(=O)OCC(COC(=O)CCCCCC)OC(=O)CCCCCC" }, { "compound_id": 2319205, "pref_name": "REMOXIPRIDE HYDROCHLORIDE", "inchikey": "WCPXLMIPGMFZMY-MERQFXBCSA-N", "inchi": "InChI=1S/C16H23BrN2O3.ClH/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3;/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20);1H/t11-;/m0./s1", "smiles": "CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC.Cl" }, { "compound_id": 2124716, "pref_name": "NABUMETONE", "inchikey": "BLXXJMDCKKHMKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16O2/c1-11(16)3-4-12-5-6-14-10-15(17-2)8-7-13(14)9-12/h5-10H,3-4H2,1-2H3", "smiles": "COc1ccc2cc(CCC(C)=O)ccc2c1" }, { "compound_id": 2124527, "pref_name": "LUBIPROSTONE", "inchikey": "WGFOBBZOWHGYQH-MXHNKVEKSA-N", "inchi": "InChI=1S/C20H32F2O5/c1-2-3-11-19(21,22)20(26)12-10-15-14(16(23)13-17(15)27-20)8-6-4-5-7-9-18(24)25/h14-15,17,26H,2-13H2,1H3,(H,24,25)/t14-,15-,17-,20-/m1/s1", "smiles": "CCCCC(F)(F)[C@@]1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)O)O1" }, { "compound_id": 2122863, "pref_name": "ACETOPHENAZINE MALEATE", "inchikey": "NUKVZKPNSKJGBK-SPIKMXEPSA-N", "inchi": "InChI=1S/C23H29N3O2S.2C4H4O4/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27;2*5-3(6)1-2-4(7)8/h2-3,5-8,17,27H,4,9-16H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-", "smiles": "CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2.O=C(O)/C=C\\C(=O)O.O=C(O)/C=C\\C(=O)O" }, { "compound_id": 2123118, "pref_name": "AZELAIC ACID", "inchikey": "BDJRBEYXGGNYIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)", "smiles": "O=C(O)CCCCCCCC(=O)O" }, { "compound_id": 2323628, "pref_name": "ALBUTEROL SULFATE", "inchikey": "OVICLFZZVQVVFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21NO3.H2O4S/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15;1-5(2,3)4/h4-6,12,14-17H,7-8H2,1-3H3;(H2,1,2,3,4)", "smiles": "CC(C)(C)NCC(O)c1ccc(O)c(CO)c1.O=S(=O)(O)O" }, { "compound_id": 2319298, "pref_name": "PIMAGEDINE", "inchikey": "HAMNKKUPIHEESI-UHFFFAOYSA-N", "inchi": "InChI=1S/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)", "smiles": "NN=C(N)N" }, { "compound_id": 2128331, "pref_name": "TAK-653", "inchikey": "PXJBHEHFVQVDDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N3O3S/c1-14-13-22-11-12-26(23,24)21-19(22)18(20-14)15-7-9-17(10-8-15)25-16-5-3-2-4-6-16/h7-10,13,16H,2-6,11-12H2,1H3", "smiles": "CC1=CN2CCS(=O)(=O)N=C2C(c2ccc(OC3CCCCC3)cc2)=N1" }, { "compound_id": 2318951, "pref_name": "T-817 MALEATE", "inchikey": "RLUCYBFCLXANSO-BTJKTKAUSA-N", "inchi": "InChI=1S/C16H21NO2S.C4H4O4/c18-15-11-17(12-15)6-1-7-19-8-4-13-2-3-16-14(10-13)5-9-20-16;5-3(6)1-2-4(7)8/h2-3,5,9-10,15,18H,1,4,6-8,11-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1-", "smiles": "O=C(O)/C=C\\C(=O)O.OC1CN(CCCOCCc2ccc3sccc3c2)C1" }, { "compound_id": 2126409, "pref_name": "DAVUNETIDE", "inchikey": "DWLTUUXCVGVRAV-XWRHUKJGSA-N", "inchi": "InChI=1S/C36H60N10O12/c1-6-18(4)28(35(56)46-14-8-9-23(46)31(52)41-21(36(57)58)11-12-25(38)48)44-30(51)22(16-47)42-33(54)27(17(2)3)43-32(53)24-10-7-13-45(24)34(55)19(5)40-29(50)20(37)15-26(39)49/h17-24,27-28,47H,6-16,37H2,1-5H3,(H2,38,48)(H2,39,49)(H,40,50)(H,41,52)(H,42,54)(H,43,53)(H,44,51)(H,57,58)/t18-,19-,20-,21-,22-,23-,24-,27-,28-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](N)CC(N)=O)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O" }, { "compound_id": 2321315, "pref_name": "FLUOROMISONIDAZOLE", "inchikey": "HIIJZYSUEJYLMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8FN3O3/c7-3-5(11)4-9-2-1-8-6(9)10(12)13/h1-2,5,11H,3-4H2", "smiles": "O=[N+]([O-])c1nccn1CC(O)CF" }, { "compound_id": 2124440, "pref_name": "LASMIDITAN", "inchikey": "XEDHVZKDSYZQBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18F3N3O2/c1-25-7-5-11(6-8-25)18(26)15-3-2-4-16(23-15)24-19(27)17-13(21)9-12(20)10-14(17)22/h2-4,9-11H,5-8H2,1H3,(H,23,24,27)", "smiles": "CN1CCC(C(=O)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1" }, { "compound_id": 2324792, "pref_name": "AVOTACICLIB", "inchikey": "VFVAQKKPFOPZEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N7O/c14-12-16-5-3-8(19-12)7-1-2-10(21)11(18-7)9-4-6-17-13(15)20-9/h1-6,21H,(H2,14,16,19)(H2,15,17,20)", "smiles": "Nc1nccc(-c2ccc(O)c(-c3ccnc(N)n3)n2)n1" }, { "compound_id": 2126332, "pref_name": "CP-461", "inchikey": "NVCAMOJXQVJSOM-XKZIYDEJSA-N", "inchi": "InChI=1S/C25H21FN2O/c1-17-22(13-18-9-11-27-12-10-18)21-8-7-20(26)14-24(21)23(17)15-25(29)28-16-19-5-3-2-4-6-19/h2-14H,15-16H2,1H3,(H,28,29)/b22-13-", "smiles": "CC1=C(CC(=O)NCc2ccccc2)c2cc(F)ccc2/C1=C\\c1ccncc1" }, { "compound_id": 2138302, "pref_name": "NORETHINDRONE GLUCURONIDE", "inchikey": "CQOHDQNOAACQBL-DICQVBLLSA-N", "inchi": "InChI=1S/C26H34O8/c1-3-26(34-24-21(30)19(28)20(29)22(33-24)23(31)32)11-9-18-17-6-4-13-12-14(27)5-7-15(13)16(17)8-10-25(18,26)2/h1,12,15-22,24,28-30H,4-11H2,2H3,(H,31,32)/t15-,16+,17+,18-,19+,20+,21-,22+,24?,25-,26+/m0/s1", "smiles": "C#C[C@@]1(OC2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C" }, { "compound_id": 2128394, "pref_name": "TEDUGLUTIDE", "inchikey": "CILIXQOJUNDIDU-ASQIGDHWSA-N", "inchi": 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"smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC" }, { "compound_id": 2137931, "pref_name": "2-OXOTICLOPIDINE", "inchikey": "DJZQIXWGIZIETJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14ClNOS/c15-12-4-2-1-3-10(12)8-16-6-5-13-11(9-16)7-14(17)18-13/h1-4,7,13H,5-6,8-9H2", "smiles": "O=C1C=C2CN(Cc3ccccc3Cl)CCC2S1" }, { "compound_id": 2131045, "pref_name": "TENOFOVIR DISOPROXIL", "inchikey": "JFVZFKDSXNQEJW-CQSZACIVSA-N", "inchi": "InChI=1S/C19H30N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22)/t14-/m1/s1", "smiles": "CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C" }, { "compound_id": 2324382, "pref_name": "RESOLVIN E1", "inchikey": "AOPOCGPBAIARAV-OTBJXLELSA-N", "inchi": "InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,18+,19-/m1/s1", "smiles": "CC[C@@H](O)/C=C/C=C\\C[C@@H](O)/C=C/C=C/C=C\\[C@@H](O)CCCC(=O)O" }, { "compound_id": 2126469, "pref_name": "DIETHYLHOMOSPERMINE", "inchikey": "QXOCYGPVDXDFLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H38N4/c1-3-17-11-5-7-13-19-15-9-10-16-20-14-8-6-12-18-4-2/h17-20H,3-16H2,1-2H3", "smiles": "CCNCCCCNCCCCNCCCCNCC" }, { "compound_id": 2319536, "pref_name": ".ALPHA.-PYRROLIDINONONANOPHENONE", "inchikey": "RYJXAZXFWIWTOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H29NO/c1-2-3-4-5-9-14-18(20-15-10-11-16-20)19(21)17-12-7-6-8-13-17/h6-8,12-13,18H,2-5,9-11,14-16H2,1H3", "smiles": "CCCCCCCC(C(=O)c1ccccc1)N1CCCC1" }, { "compound_id": 2324946, "pref_name": "DARIDOREXANT", "inchikey": "NBGABHGMJVIVBW-QHCPKHFHSA-N", "inchi": "InChI=1S/C23H23ClN6O2/c1-14-17(24)6-7-18-20(14)28-22(27-18)23(2)9-4-12-29(23)21(31)16-13-15(32-3)5-8-19(16)30-25-10-11-26-30/h5-8,10-11,13H,4,9,12H2,1-3H3,(H,27,28)/t23-/m0/s1", "smiles": "COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1" }, { "compound_id": 2320967, "pref_name": "NETOGLITAZONE", "inchikey": "PKWDZWYVIHVNKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16FNO3S/c22-18-4-2-1-3-16(18)12-26-17-8-7-14-9-13(5-6-15(14)11-17)10-19-20(24)23-21(25)27-19/h1-9,11,19H,10,12H2,(H,23,24,25)", "smiles": "O=C1NC(=O)C(Cc2ccc3cc(OCc4ccccc4F)ccc3c2)S1" }, { "compound_id": 2127615, "pref_name": "OMIGANAN", "inchikey": "MVPAMLBUDIFYGK-BHDRXCTLSA-N", "inchi": "InChI=1S/C90H127N27O12/c1-5-51(4)75(92)85(127)113-68(41-50(2)3)80(122)109-67(32-18-38-102-90(98)99)79(121)114-71(44-54-48-105-62-27-12-8-23-58(54)62)86(128)116-39-19-34-74(116)84(126)112-70(43-53-47-104-61-26-11-7-22-57(53)61)82(124)115-72(45-55-49-106-63-28-13-9-24-59(55)63)87(129)117-40-20-33-73(117)83(125)111-69(42-52-46-103-60-25-10-6-21-56(52)60)81(123)110-66(31-17-37-101-89(96)97)78(120)108-65(30-16-36-100-88(94)95)77(119)107-64(76(93)118)29-14-15-35-91/h6-13,21-28,46-51,64-75,103-106H,5,14-20,29-45,91-92H2,1-4H3,(H2,93,118)(H,107,119)(H,108,120)(H,109,122)(H,110,123)(H,111,125)(H,112,126)(H,113,127)(H,114,121)(H,115,124)(H4,94,95,100)(H4,96,97,101)(H4,98,99,102)/t51-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-/m0/s1", "smiles": "CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O" }, { "compound_id": 2324435, "pref_name": "DOLCANATIDE", "inchikey": "WGEWYYPHYMGJNT-HLHYUOOASA-N", "inchi": "InChI=1S/C65H106N18O27S4/c1-25(2)15-35-56(99)80-41(60(103)82-49(28(7)8)65(109)110)24-114-111-21-38(58(101)77-37(64(107)108)16-26(3)4)72-44(87)20-70-62(105)50(30(10)84)83-61(104)40(78-51(94)29(9)71-63(106)48(27(5)6)81-53(96)32(67)18-43(69)86)23-113-112-22-39(59(102)74-33(54(97)76-35)11-13-45(88)89)79-55(98)34(12-14-46(90)91)73-57(100)36(19-47(92)93)75-52(95)31(66)17-42(68)85/h25-41,48-50,84H,11-24,66-67H2,1-10H3,(H2,68,85)(H2,69,86)(H,70,105)(H,71,106)(H,72,87)(H,73,100)(H,74,102)(H,75,95)(H,76,97)(H,77,101)(H,78,94)(H,79,98)(H,80,99)(H,81,96)(H,82,103)(H,83,104)(H,88,89)(H,90,91)(H,92,93)(H,107,108)(H,109,110)/t29-,30+,31+,32-,33-,34-,35-,36-,37+,38-,39-,40-,41-,48-,49-,50-/m0/s1", "smiles": "CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](N)CC(N)=O)CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(N)=O)C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(=O)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC1=O" }, { "compound_id": 2124123, "pref_name": "GONADORELIN HYDROCHLORIDE", "inchikey": "UPRWQSQENCASAD-HBBGHHHDSA-N", "inchi": "InChI=1S/C55H75N17O13.ClH/c1-29(2)19-38(49(80)67-37(9-5-17-60-55(57)58)54(85)72-18-6-10-43(72)53(84)62-25-44(56)75)66-46(77)26-63-47(78)39(20-30-11-13-33(74)14-12-30)68-52(83)42(27-73)71-50(81)40(21-31-23-61-35-8-4-3-7-34(31)35)69-51(82)41(22-32-24-59-28-64-32)70-48(79)36-15-16-45(76)65-36;/h3-4,7-8,11-14,23-24,28-29,36-43,61,73-74H,5-6,9-10,15-22,25-27H2,1-2H3,(H2,56,75)(H,59,64)(H,62,84)(H,63,78)(H,65,76)(H,66,77)(H,67,80)(H,68,83)(H,69,82)(H,70,79)(H,71,81)(H4,57,58,60);1H/t36-,37-,38-,39-,40-,41-,42-,43-;/m0./s1", "smiles": "CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O.Cl" }, { "compound_id": 2128446, "pref_name": "TEZOSENTAN", "inchikey": "TUYWTLTWNJOZNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H27N9O6S/c1-16(2)18-8-9-22(29-15-18)43(38,39)34-26-23(42-21-7-5-4-6-20(21)40-3)27(41-13-12-37)31-24(30-26)17-10-11-28-19(14-17)25-32-35-36-33-25/h4-11,14-16,37H,12-13H2,1-3H3,(H,30,31,34)(H,32,33,35,36)", "smiles": "COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ccnc(-c3nn[nH]n3)c2)nc1OCCO" }, { "compound_id": 2123873, "pref_name": "ERYTHROMYCIN STEARATE", "inchikey": "YAVZHCFFUATPRK-YZPBMOCRSA-N", "inchi": "InChI=1S/C37H67NO13.C18H36O2/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3;2-17H2,1H3,(H,19,20)/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-;/m1./s1", "smiles": "CCCCCCCCCCCCCCCCCC(=O)O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O" }, { "compound_id": 2124964, "pref_name": "PHENOXYBENZAMINE HYDROCHLORIDE", "inchikey": "VBCPVIWPDJVHAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22ClNO.ClH/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17;/h2-11,16H,12-15H2,1H3;1H", "smiles": "CC(COc1ccccc1)N(CCCl)Cc1ccccc1.Cl" }, { "compound_id": 2123936, "pref_name": "ETHOTOIN", "inchikey": "SZQIFWWUIBRPBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O2/c1-2-13-10(14)9(12-11(13)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,15)", "smiles": "CCN1C(=O)NC(c2ccccc2)C1=O" }, { "compound_id": 2124201, "pref_name": "HYDROCORTISONE ACETATE", "inchikey": "ALEXXDVDDISNDU-JZYPGELDSA-N", "inchi": "InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1", "smiles": "CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C" }, { "compound_id": 2320018, "pref_name": "IPODATE", "inchikey": "YQNFBOJPTAXAKV-OMCISZLKSA-N", "inchi": "InChI=1S/C12H13I3N2O2/c1-17(2)6-16-12-9(14)5-8(13)7(11(12)15)3-4-10(18)19/h5-6H,3-4H2,1-2H3,(H,18,19)/b16-6+", "smiles": "CN(C)/C=N/c1c(I)cc(I)c(CCC(=O)O)c1I" }, { "compound_id": 2124795, "pref_name": "NORETHINDRONE", "inchikey": "VIKNJXKGJWUCNN-XGXHKTLJSA-N", "inchi": "InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C" }, { "compound_id": 2127263, "pref_name": "LURASIDONE", "inchikey": "PQXKDMSYBGKCJA-CVTJIBDQSA-N", "inchi": "InChI=1S/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2/t18-,19+,20-,21-,24+,25-/m0/s1", "smiles": "O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1" }, { "compound_id": 2123139, "pref_name": "BALOXAVIR MARBOXIL", "inchikey": "RZVPBGBYGMDSBG-GGAORHGYSA-N", "inchi": "InChI=1S/C27H23F2N3O7S/c1-36-27(35)39-14-38-25-19(33)8-9-31-24(25)26(34)30-10-11-37-12-21(30)32(31)23-15-6-7-18(28)22(29)17(15)13-40-20-5-3-2-4-16(20)23/h2-9,21,23H,10-14H2,1H3/t21-,23+/m1/s1", "smiles": "COC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3c1ccc(F)c3F)[C@@H]1COCCN1C2=O" }, { "compound_id": 2128228, "pref_name": "SODIUM BUTYRATE", "inchikey": "MFBOGIVSZKQAPD-UHFFFAOYSA-M", "inchi": "InChI=1S/C4H8O2.Na/c1-2-3-4(5)6;/h2-3H2,1H3,(H,5,6);/q;+1/p-1", "smiles": "CCCC(=O)[O-].[Na+]" }, { "compound_id": 2126656, "pref_name": "ETIPREDNOL DICLOACETATE", "inchikey": "QAIOVDNCIZSSSF-RFAJLIJZSA-N", "inchi": "InChI=1S/C24H30Cl2O6/c1-4-31-21(30)24(32-20(29)19(25)26)10-8-16-15-6-5-13-11-14(27)7-9-22(13,2)18(15)17(28)12-23(16,24)3/h7,9,11,15-19,28H,4-6,8,10,12H2,1-3H3/t15-,16-,17-,18+,22-,23-,24-/m0/s1", "smiles": "CCOC(=O)[C@@]1(OC(=O)C(Cl)Cl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C" }, { "compound_id": 2124050, "pref_name": "FORMOTEROL FUMARATE", "inchikey": "RATSWNOMCHFQGJ-XODSYJLDSA-N", "inchi": "InChI=1S/2C19H24N2O4.C4H4O4.2H2O/c2*1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22;5-3(6)1-2-4(7)8;;/h2*3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22);1-2H,(H,5,6)(H,7,8);2*1H2/b;;2-1+;;", "smiles": "COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1.COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1.O.O.O=C(O)/C=C/C(=O)O" }, { "compound_id": 2319188, "pref_name": "METHANTHELINE", "inchikey": "GZHFODJQISUKAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26NO3/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20/h6-13,20H,4-5,14-15H2,1-3H3/q+1", "smiles": "CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21" }, { "compound_id": 2124867, "pref_name": "OXYMORPHONE HYDROCHLORIDE", "inchikey": "BCGJBQBWUGVESK-KCTCKCTRSA-N", "inchi": "InChI=1S/C17H19NO4.ClH/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9;/h2-3,12,15,19,21H,4-8H2,1H3;1H/t12-,15+,16+,17-;/m1./s1", "smiles": "CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.Cl" }, { "compound_id": 2323811, "pref_name": "ZIBOTENTAN", "inchikey": "FJHHZXWJVIEFGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N6O4S/c1-12-10-21-17(19(23-12)28-2)25-30(26,27)15-4-3-9-20-16(15)13-5-7-14(8-6-13)18-24-22-11-29-18/h3-11H,1-2H3,(H,21,25)", "smiles": "COc1nc(C)cnc1NS(=O)(=O)c1cccnc1-c1ccc(-c2nnco2)cc1" }, { "compound_id": 2319775, "pref_name": "ESTRONE SULFURIC ACID", "inchikey": "JKKFKPJIXZFSSB-CBZIJGRNSA-N", "inchi": "InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1", "smiles": "C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O" }, { "compound_id": 2127941, "pref_name": "PRX-08066", "inchikey": "RPYIKXHIQXRXEM-WLHGVMLRSA-N", "inchi": "InChI=1S/C19H17ClFN5S.C4H4O4/c20-17-8-15-18(23-11-24-19(15)27-17)25-14-3-5-26(6-4-14)10-12-1-2-16(21)13(7-12)9-22;5-3(6)1-2-4(7)8/h1-2,7-8,11,14H,3-6,10H2,(H,23,24,25);1-2H,(H,5,6)(H,7,8)/b;2-1+", "smiles": "N#Cc1cc(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)ccc1F.O=C(O)/C=C/C(=O)O" }, { "compound_id": 2319098, "pref_name": "CHLOROGUANIDE HYDROCHLORIDE", "inchikey": "SARMGXPVOFNNNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16ClN5.ClH/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9;/h3-7H,1-2H3,(H5,13,14,15,16,17);1H", "smiles": "CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1.Cl" }, { "compound_id": 2319185, "pref_name": "ANDOLAST", "inchikey": "VXEBMQZDPONDFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11N9O/c25-15(11-3-1-9(2-4-11)13-17-21-22-18-13)16-12-7-5-10(6-8-12)14-19-23-24-20-14/h1-8H,(H,16,25)(H,17,18,21,22)(H,19,20,23,24)", "smiles": "O=C(Nc1ccc(-c2nn[nH]n2)cc1)c1ccc(-c2nn[nH]n2)cc1" }, { "compound_id": 2123414, "pref_name": "CHLOROPROCAINE HYDROCHLORIDE", "inchikey": "SZKQYDBPUCZLRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19ClN2O2.ClH/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14;/h5-6,9H,3-4,7-8,15H2,1-2H3;1H", "smiles": "CCN(CC)CCOC(=O)c1ccc(N)cc1Cl.Cl" }, { "compound_id": 2126046, "pref_name": "BMS-986142", "inchikey": "ZRYMMWAJAFUANM-INIZCTEOSA-N", "inchi": "InChI=1S/C32H30F2N4O4/c1-15-17(7-6-10-24(15)38-30(40)19-8-5-9-21(33)28(19)37(4)31(38)41)25-22(34)14-20(29(35)39)27-26(25)18-12-11-16(32(2,3)42)13-23(18)36-27/h5-10,14,16,36,42H,11-13H2,1-4H3,(H2,35,39)/t16-/m0/s1", "smiles": "Cc1c(-c2c(F)cc(C(N)=O)c3[nH]c4c(c23)CC[C@H](C(C)(C)O)C4)cccc1-n1c(=O)c2cccc(F)c2n(C)c1=O" }, { "compound_id": 2126166, "pref_name": "CC-401", "inchikey": "XDJCLCLBSGGNKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N6O/c1-2-9-28(10-3-1)11-12-29-18-6-4-5-16(13-18)21-19-14-17(22-23-15-24-27-22)7-8-20(19)25-26-21/h4-8,13-15H,1-3,9-12H2,(H,25,26)(H,23,24,27)", "smiles": "c1cc(OCCN2CCCCC2)cc(-c2n[nH]c3ccc(-c4nnc[nH]4)cc23)c1" }, { "compound_id": 2124383, "pref_name": "ISOPROTERENOL SULFATE", "inchikey": "CUQPTVCVZLUXJB-UHFFFAOYSA-N", "inchi": "InChI=1S/2C11H17NO3.H2O4S.2H2O/c2*1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;1-5(2,3)4;;/h2*3-5,7,11-15H,6H2,1-2H3;(H2,1,2,3,4);2*1H2", "smiles": "CC(C)NCC(O)c1ccc(O)c(O)c1.CC(C)NCC(O)c1ccc(O)c(O)c1.O.O.O=S(=O)(O)O" }, { "compound_id": 2126189, "pref_name": "CEFTIZOXIME", "inchikey": "NNULBSISHYWZJU-LLKWHZGFSA-N", "inchi": "InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/b17-7-/t8-,11-/m1/s1", "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1" }, { "compound_id": 2137972, "pref_name": "RITONAVIR_M7 (R1)", "inchikey": "SQANVQYLDPEULW-QJANCWQKSA-N", "inchi": "InChI=1S/C36H46N6O5S2/c1-23(2)32(42-35(45)38-18-28-21-48-34(40-28)24(3)4)33(44)39-27(15-25-11-7-5-8-12-25)17-31(43)30(16-26-13-9-6-10-14-26)41-36(46)47-20-29-19-37-22-49-29/h5-14,19,21-24,27,30-32,43H,15-18,20H2,1-4H3,(H,39,44)(H,41,46)(H2,38,42,45)/t27-,30-,31-,32-/m0/s1", "smiles": "CC(C)c1nc(CNC(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1" }, { "compound_id": 2123649, "pref_name": "DEXMEDETOMIDINE HYDROCHLORIDE", "inchikey": "VPNGEIHDPSLNMU-MERQFXBCSA-N", "inchi": "InChI=1S/C13H16N2.ClH/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13;/h4-8,11H,1-3H3,(H,14,15);1H/t11-;/m0./s1", "smiles": "Cc1cccc([C@H](C)c2c[nH]cn2)c1C.Cl" }, { "compound_id": 2129937, "pref_name": "RIBOFLAVIN 5'-PHOSPHATE", "inchikey": "FVTCRASFADXXNN-SCRDCRAPSA-N", "inchi": "InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1", "smiles": "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C" }, { "compound_id": 2133986, "pref_name": "DIPHENHYDRAMINE", "inchikey": "ZZVUWRFHKOJYTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3", "smiles": "CN(C)CCOC(c1ccccc1)c1ccccc1" }, { "compound_id": 2318757, "pref_name": "LEVAMLODIPINE MALEATE", "inchikey": "TZNOWAJJWCGILX-HNUXRKMMSA-N", "inchi": "InChI=1S/C20H25ClN2O5.C4H4O4/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21;5-3(6)1-2-4(7)8/h5-8,17,23H,4,9-11,22H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t17-;/m0./s1", "smiles": "CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl.O=C(O)/C=C\\C(=O)O" }, { "compound_id": 2125625, "pref_name": "ZINC CHLORIDE", "inchikey": "JIAARYAFYJHUJI-UHFFFAOYSA-L", "inchi": "InChI=1S/2ClH.Zn/h2*1H;/q;;+2/p-2", "smiles": "[Cl-].[Cl-].[Zn+2]" }, { "compound_id": 2128232, "pref_name": "SODIUM GLYCIDIDAZOLE", "inchikey": "FWYUJENICVGSJH-UHFFFAOYSA-M", "inchi": "InChI=1S/C18H23N7O10.Na/c1-12-19-7-14(24(30)31)22(12)3-5-34-17(28)10-21(9-16(26)27)11-18(29)35-6-4-23-13(2)20-8-15(23)25(32)33;/h7-8H,3-6,9-11H2,1-2H3,(H,26,27);/q;+1/p-1", "smiles": "Cc1ncc([N+](=O)[O-])n1CCOC(=O)CN(CC(=O)[O-])CC(=O)OCCn1c([N+](=O)[O-])cnc1C.[Na+]" }, { "compound_id": 2138204, "pref_name": "4-(4-CHLOROPHENYL)-4-HYDROXY-PIPERIDINE", "inchikey": "LZAYOZUFUAMFLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14ClNO/c12-10-3-1-9(2-4-10)11(14)5-7-13-8-6-11/h1-4,13-14H,5-8H2", "smiles": "OC1(c2ccc(Cl)cc2)CCNCC1" }, { "compound_id": 2138194, "pref_name": "MODAFINIL SULFONE", "inchikey": "ZESNOWZYHYRSRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NO3S/c16-14(17)11-20(18,19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)", "smiles": "NC(=O)CS(=O)(=O)C(c1ccccc1)c1ccccc1" }, { "compound_id": 2123266, "pref_name": "CABERGOLINE", "inchikey": "KORNTPPJEAJQIU-KJXAQDMKSA-N", "inchi": "InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/t19-,21-,23-/m1/s1", "smiles": "C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21" }, { "compound_id": 2126592, "pref_name": "ENMD-2076", "inchikey": "BLQYVHBZHAISJM-CMDGGOBGSA-N", "inchi": "InChI=1S/C21H25N7/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H2,22,23,24,25,26)/b9-8+", "smiles": "Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1" }, { "compound_id": 2125091, "pref_name": "PRUCALOPRIDE SUCCINATE", "inchikey": "QZRSNVSQLGRAID-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26ClN3O3.C4H6O4/c1-24-9-2-6-22-7-3-12(4-8-22)21-18(23)14-11-15(19)16(20)13-5-10-25-17(13)14;5-3(6)1-2-4(7)8/h11-12H,2-10,20H2,1H3,(H,21,23);1-2H2,(H,5,6)(H,7,8)", "smiles": "COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1.O=C(O)CCC(=O)O" }, { "compound_id": 2323972, "pref_name": "TELBIVUDINE", "inchikey": "IQFYYKKMVGJFEH-CSMHCCOUSA-N", "inchi": "InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m1/s1", "smiles": "Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O" }, { "compound_id": 2321478, "pref_name": "ZOMEPIRAC SODIUM", "inchikey": "SEEXPXUCHVGZGU-UHFFFAOYSA-M", "inchi": "InChI=1S/C15H14ClNO3.Na/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10;/h3-7H,8H2,1-2H3,(H,18,19);/q;+1/p-1", "smiles": "Cc1cc(CC(=O)[O-])n(C)c1C(=O)c1ccc(Cl)cc1.[Na+]" }, { "compound_id": 2138105, "pref_name": "4-(4-CHLOROPHENYL)-1-[4-(4-FLUOROPHENYL)-4-OXOBUTYL]-DIHYDROPYRIDINE", "inchikey": "DSJNJIDZTWNZND-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19ClFNO/c22-19-7-3-16(4-8-19)17-11-14-24(15-12-17)13-1-2-21(25)18-5-9-20(23)10-6-18/h3-12,14-15,17H,1-2,13H2", "smiles": "O=C(CCCN1C=CC(c2ccc(Cl)cc2)C=C1)c1ccc(F)cc1" }, { "compound_id": 2322285, "pref_name": "ORILOTIMOD POTASSIUM", "inchikey": "JBUWHGCMOSDECA-LOCPCMAASA-M", "inchi": "InChI=1S/C16H19N3O5.K/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12;/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24);/q;+1/p-1/t11-,13-;/m1./s1", "smiles": "N[C@H](CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-])C(=O)[O-].[H+].[K+]" }, { "compound_id": 2324924, "pref_name": "TNO-155", "inchikey": "UCJZOKGUEJUNIO-IINYFYTJSA-N", "inchi": "InChI=1S/C18H24ClN7OS/c1-10-14(20)18(9-27-10)3-6-26(7-4-18)12-8-24-17(16(22)25-12)28-11-2-5-23-15(21)13(11)19/h2,5,8,10,14H,3-4,6-7,9,20H2,1H3,(H2,21,23)(H2,22,25)/t10-,14+/m0/s1", "smiles": "C[C@@H]1OCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC2)[C@@H]1N" }, { "compound_id": 2126248, "pref_name": "CICLOPIROX OLAMINE", "inchikey": "MBRHNTMUYWQHMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO2.C2H7NO/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10;3-1-2-4/h7-8,10,15H,2-6H2,1H3;4H,1-3H2", "smiles": "Cc1cc(C2CCCCC2)n(O)c(=O)c1.NCCO" }, { "compound_id": 2128069, "pref_name": "RIVIPANSEL", "inchikey": "VXBNTHRZPJLRSS-PTCSXESPSA-N", "inchi": "InChI=1S/C58H74N6O31S3/c1-27-45(69)47(71)48(72)56(90-27)95-49-35(62-53(74)36-23-41(66)64-58(78)63-36)19-31(20-37(49)92-57-51(94-55(77)29-10-6-3-7-11-29)50(46(70)39(24-65)93-57)91-38(54(75)76)16-28-8-4-2-5-9-28)52(73)60-13-12-59-42(67)25-88-14-15-89-26-43(68)61-34-21-32(96(79,80)81)17-30-18-33(97(82,83)84)22-40(44(30)34)98(85,86)87/h3,6-7,10-11,17-18,21-23,27-28,31,35,37-39,45-51,56-57,65,69-72H,2,4-5,8-9,12-16,19-20,24-26H2,1H3,(H,59,67)(H,60,73)(H,61,68)(H,62,74)(H,75,76)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H2,63,64,66,78)/t27-,31+,35-,37+,38-,39+,45+,46-,47+,48-,49+,50-,51+,56-,57+/m0/s1", "smiles": "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(=O)c3cc(=O)[nH]c(=O)[nH]3)C[C@@H](C(=O)NCCNC(=O)COCCOCC(=O)Nc3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c34)C[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)O)[C@H]2OC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O" }, { "compound_id": 2126063, "pref_name": "BQ-123", "inchikey": "VYCMAAOURFJIHD-AOYLRGCGSA-N", "inchi": "InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/t21-,22+,23-,24-,26+/m0/s1", "smiles": "CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O" }, { "compound_id": 2319465, "pref_name": "PIVAMPICILLIN", "inchikey": "ZEMIJUDPLILVNQ-JTOWHCCKSA-N", "inchi": "InChI=1S/C22H29N3O6S/c1-21(2,3)20(29)31-11-30-19(28)15-22(4,5)32-18-14(17(27)25(15)18)24-16(26)13(23)12-9-7-6-8-10-12/h6-10,13-15,18H,11,23H2,1-5H3,(H,24,26)/t13-,14+,15-,18+/m0/s1", "smiles": "CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@@H](N)c3ccccc3)[C@H]2SC1(C)C" }, { "compound_id": 2125401, "pref_name": "TEGASEROD MALEATE", "inchikey": "CPDDZSSEAVLMRY-FEQFWAPWSA-N", "inchi": "InChI=1S/C16H23N5O.C4H4O4/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15;5-3(6)1-2-4(7)8/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21);1-2H,(H,5,6)(H,7,8)/b20-11+;2-1-", "smiles": "CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12.O=C(O)/C=C\\C(=O)O" }, { "compound_id": 2123258, "pref_name": "BUSPIRONE HYDROCHLORIDE", "inchikey": "RICLFGYGYQXUFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H31N5O2.ClH/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20;/h5,8-9H,1-4,6-7,10-17H2;1H", "smiles": "Cl.O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1" }, { "compound_id": 2128493, "pref_name": "TOCLADESINE", "inchikey": "CLLFEJLEDNXZNR-UUOKFMHZSA-N", "inchi": "InChI=1S/C10H11ClN5O6P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-5(17)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,17H,1H2,(H,18,19)(H2,12,13,14)/t3-,5-,6-,9-/m1/s1", "smiles": "Nc1ncnc2c1nc(Cl)n2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O" }, { "compound_id": 2321053, "pref_name": "MIPSAGARGIN", "inchikey": "UPYNTAIBQVNPIH-ODMLWHIESA-N", "inchi": "InChI=1S/C66H100N6O27/c1-8-10-11-17-20-24-51(81)96-55-53-52(37(4)54(55)97-62(91)36(3)9-2)56-66(94,65(7,93)63(92)98-56)44(35-64(53,6)99-38(5)73)95-50(80)23-21-18-15-13-12-14-16-19-22-33-68-48(77)34-39(67)57(82)72-43(61(89)90)27-31-47(76)70-41(59(85)86)25-29-45(74)69-40(58(83)84)26-30-46(75)71-42(60(87)88)28-32-49(78)79/h9,39-44,53-56,93-94H,8,10-35,67H2,1-7H3,(H,68,77)(H,69,74)(H,70,76)(H,71,75)(H,72,82)(H,78,79)(H,83,84)(H,85,86)(H,87,88)(H,89,90)/b36-9-/t39-,40-,41-,42-,43-,44-,53+,54-,55-,56-,64-,65+,66+/m0/s1", "smiles": "C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@@H](OC(=O)CCCCCCCCCCCNC(=O)C[C@H](N)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C[C@](C)(OC(C)=O)[C@H]2[C@@H]1OC(=O)CCCCCCC" }, { "compound_id": 2319492, "pref_name": "AVIBACTAM SODIUM", "inchikey": "RTCIKUMODPANKX-JBUOLDKXSA-M", "inchi": "InChI=1S/C7H11N3O6S.Na/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15;/h4-5H,1-3H2,(H2,8,11)(H,13,14,15);/q;+1/p-1/t4-,5+;/m1./s1", "smiles": "NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]" }, { "compound_id": 2124067, "pref_name": "FUROSEMIDE", "inchikey": "ZZUFCTLCJUWOSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)", "smiles": "NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl" }, { "compound_id": 2123785, "pref_name": "ECONAZOLE NITRATE", "inchikey": "DDXORDQKGIZAME-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15Cl3N2O.HNO3/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21;2-1(3)4/h1-9,12,18H,10-11H2;(H,2,3,4)", "smiles": "Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O" }, { "compound_id": 2128570, "pref_name": "TUCARESOL", "inchikey": "XEDONBRPTABQFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O5/c16-8-12-13(17)2-1-3-14(12)20-9-10-4-6-11(7-5-10)15(18)19/h1-8,17H,9H2,(H,18,19)", "smiles": "O=Cc1c(O)cccc1OCc1ccc(C(=O)O)cc1" }, { "compound_id": 2128000, "pref_name": "RAVIDASVIR", "inchikey": "LCHMHYPWGWYXEL-ZYADHFCISA-N", "inchi": "InChI=1S/C42H50N8O6/c1-23(2)35(47-41(53)55-5)39(51)49-17-7-9-33(49)37-43-22-32(46-37)29-14-13-25-19-26(11-12-27(25)20-29)28-15-16-30-31(21-28)45-38(44-30)34-10-8-18-50(34)40(52)36(24(3)4)48-42(54)56-6/h11-16,19-24,33-36H,7-10,17-18H2,1-6H3,(H,43,46)(H,44,45)(H,47,53)(H,48,54)/t33-,34-,35-,36-/m0/s1", "smiles": "COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)ccc3c2)[nH]1)C(C)C" }, { "compound_id": 2318657, "pref_name": "OXETHAZAINE", "inchikey": "FTLDJPRFCGDUFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3", "smiles": "CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1" }, { "compound_id": 2321722, "pref_name": "FORIGERIMOD ACETATE", "inchikey": "AAYJNPGTWYJOET-VURLEEIPSA-N", "inchi": "InChI=1S/C117H181N34O32PS.C2H4O2/c1-9-64(5)94(149-97(161)75(120)24-18-47-128-115(121)122)112(176)144-85(56-71-57-127-62-133-71)106(170)139-80(44-51-185-8)103(167)148-93(63(3)4)110(174)143-83(54-69-32-38-73(154)39-33-69)105(169)146-87(60-152)108(172)138-77(25-14-16-45-118)100(164)137-78(28-20-49-130-117(125)126)101(165)147-88(61-183-184(180,181)182)99(163)132-58-90(156)135-81(26-15-17-46-119)113(177)151-50-21-29-89(151)109(173)140-76(27-19-48-129-116(123)124)98(162)131-59-91(157)136-82(53-68-30-36-72(153)37-31-68)104(168)134-66(7)96(160)142-84(52-67-22-12-11-13-23-67)107(171)150-95(65(6)10-2)111(175)141-79(42-43-92(158)159)102(166)145-86(114(178)179)55-70-34-40-74(155)41-35-70;1-2(3)4/h11-13,22-23,30-41,57,62-66,75-89,93-95,152-155H,9-10,14-21,24-29,42-56,58-61,118-120H2,1-8H3,(H,127,133)(H,131,162)(H,132,163)(H,134,168)(H,135,156)(H,136,157)(H,137,164)(H,138,172)(H,139,170)(H,140,173)(H,141,175)(H,142,160)(H,143,174)(H,144,176)(H,145,166)(H,146,169)(H,147,165)(H,148,167)(H,149,161)(H,150,171)(H,158,159)(H,178,179)(H4,121,122,128)(H4,123,124,129)(H4,125,126,130)(H2,180,181,182);1H3,(H,3,4)/t64-,65-,66-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,93-,94-,95-;/m0./s1", "smiles": "CC(=O)O.CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](COP(=O)(O)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC)C(C)C" }, { "compound_id": 2127633, "pref_name": "ORANTINIB", "inchikey": "NHFDRBXTEDBWCZ-ZROIWOOFSA-N", "inchi": "InChI=1S/C18H18N2O3/c1-10-12(7-8-17(21)22)11(2)19-16(10)9-14-13-5-3-4-6-15(13)20-18(14)23/h3-6,9,19H,7-8H2,1-2H3,(H,20,23)(H,21,22)/b14-9-", "smiles": "Cc1[nH]c(/C=C2\\C(=O)Nc3ccccc32)c(C)c1CCC(=O)O" }, { "compound_id": 2124357, "pref_name": "IOVERSOL", "inchikey": "AMDBBAQNWSUWGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24I3N3O9/c19-13-11(17(32)22-3-8(29)5-26)14(20)16(24(1-2-25)10(31)7-28)15(21)12(13)18(33)23-4-9(30)6-27/h8-9,25-30H,1-7H2,(H,22,32)(H,23,33)", "smiles": "O=C(NCC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(N(CCO)C(=O)CO)c1I" }, { "compound_id": 2125344, "pref_name": "SUVOREXANT", "inchikey": "JYTNQNCOQXFQPK-MRXNPFEDSA-N", "inchi": "InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3/t16-/m1/s1", "smiles": "Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1" }, { "compound_id": 2324256, "pref_name": "LISINOPRIL", "inchikey": "RLAWWYSOJDYHDC-BZSNNMDCSA-N", "inchi": "InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1", "smiles": "NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O" }, { "compound_id": 2320171, "pref_name": "CINOXATE", "inchikey": "CMDKPGRTAQVGFQ-RMKNXTFCSA-N", "inchi": "InChI=1S/C14H18O4/c1-3-17-10-11-18-14(15)9-6-12-4-7-13(16-2)8-5-12/h4-9H,3,10-11H2,1-2H3/b9-6+", "smiles": "CCOCCOC(=O)/C=C/c1ccc(OC)cc1" }, { "compound_id": 2128505, "pref_name": "TOREMIFENE", "inchikey": "XFCLJVABOIYOMF-QPLCGJKRSA-N", "inchi": "InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-", "smiles": "CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1" }, { "compound_id": 2321910, "pref_name": "BISOCTRIZOLE", "inchikey": "FQUNFJULCYSSOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C41H50N6O2/c1-38(2,3)24-40(7,8)28-20-26(36(48)34(22-28)46-42-30-15-11-12-16-31(30)43-46)19-27-21-29(41(9,10)25-39(4,5)6)23-35(37(27)49)47-44-32-17-13-14-18-33(32)45-47/h11-18,20-23,48-49H,19,24-25H2,1-10H3", "smiles": "CC(C)(C)CC(C)(C)c1cc(Cc2cc(C(C)(C)CC(C)(C)C)cc(-n3nc4ccccc4n3)c2O)c(O)c(-n2nc3ccccc3n2)c1" }, { "compound_id": 2324526, "pref_name": "SUVECALTAMIDE", "inchikey": "IQIKXZMPPBEWAD-CQSZACIVSA-N", "inchi": "InChI=1S/C20H23F3N2O2/c1-13(2)16-6-4-15(5-7-16)10-19(26)25-14(3)18-9-8-17(11-24-18)27-12-20(21,22)23/h4-9,11,13-14H,10,12H2,1-3H3,(H,25,26)/t14-/m1/s1", "smiles": "CC(C)c1ccc(CC(=O)N[C@H](C)c2ccc(OCC(F)(F)F)cn2)cc1" }, { "compound_id": 2319499, "pref_name": "RESEQUINIL", "inchikey": "JQOFKKWHXGQABB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N4O3/c1-10-20-17(22-25-10)14-9-13-15(21-18(14)23)6-7-19-16(13)11-4-3-5-12(8-11)24-2/h3-9H,1-2H3,(H,21,23)", "smiles": "COc1cccc(-c2nccc3[nH]c(=O)c(-c4noc(C)n4)cc23)c1" }, { "compound_id": 2124876, "pref_name": "OZENOXACIN", "inchikey": "XPIJWUTXQAGSLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21N3O3/c1-11-8-13(9-23-20(11)22-3)15-6-7-16-18(12(15)2)24(14-4-5-14)10-17(19(16)25)21(26)27/h6-10,14H,4-5H2,1-3H3,(H,22,23)(H,26,27)", "smiles": "CNc1ncc(-c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C)cc1C" }, { "compound_id": 2123846, "pref_name": "EPIRUBICIN HYDROCHLORIDE", "inchikey": "MWWSFMDVAYGXBV-FGBSZODSSA-N", "inchi": "InChI=1S/C27H29NO11.ClH/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34;/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3;1H/t10-,13-,15-,17-,22-,27-;/m0./s1", "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1.Cl" }, { "compound_id": 2127484, "pref_name": "NAPROXCINOD", "inchikey": "AKFJWRDCWYYTIG-ZDUSSCGKSA-N", "inchi": "InChI=1S/C18H21NO6/c1-13(18(20)24-9-3-4-10-25-19(21)22)14-5-6-16-12-17(23-2)8-7-15(16)11-14/h5-8,11-13H,3-4,9-10H2,1-2H3/t13-/m0/s1", "smiles": "COc1ccc2cc([C@H](C)C(=O)OCCCCO[N+](=O)[O-])ccc2c1" }, { "compound_id": 2138134, "pref_name": "SALICYL ACID ACYL GLUCURONIDE", "inchikey": "IXVVXKRKCLJCKA-XFVPOMSTSA-N", "inchi": "InChI=1S/C13H14O9/c14-6-4-2-1-3-5(6)12(20)22-13-9(17)7(15)8(16)10(21-13)11(18)19/h1-4,7-10,13-17H,(H,18,19)/t7-,8-,9+,10-,13?/m0/s1", "smiles": "O=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1O" }, { "compound_id": 2127190, "pref_name": "LEVOMILNACIPRAN", "inchikey": "GJJFMKBJSRMPLA-DZGCQCFKSA-N", "inchi": "InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/t13-,15+/m0/s1", "smiles": "CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN" }, { "compound_id": 2319422, "pref_name": "EFATUTAZONE HYDROCHLORIDE", "inchikey": "WFIOHOJEIMQCEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26N4O4S.2ClH/c1-15-10-20(11-16(2)25(15)28)35-19-8-9-21-22(13-19)31(3)24(29-21)14-34-18-6-4-17(5-7-18)12-23-26(32)30-27(33)36-23;;/h4-11,13,23H,12,14,28H2,1-3H3,(H,30,32,33);2*1H", "smiles": "Cc1cc(Oc2ccc3nc(COc4ccc(CC5SC(=O)NC5=O)cc4)n(C)c3c2)cc(C)c1N.Cl.Cl" }, { "compound_id": 2126839, "pref_name": "GEPOTIDACIN", "inchikey": "PZFAZQUREQIODZ-LJQANCHMSA-N", "inchi": "InChI=1S/C24H28N6O3/c31-22-4-3-20-24-29(22)15-19(30(24)23(32)13-27-20)14-28-7-5-17(6-8-28)25-11-18-10-16-2-1-9-33-21(16)12-26-18/h3-4,10,12-13,17,19,25H,1-2,5-9,11,14-15H2/t19-/m1/s1", "smiles": "O=c1ccc2ncc(=O)n3c2n1C[C@H]3CN1CCC(NCc2cc3c(cn2)OCCC3)CC1" }, { "compound_id": 2319126, "pref_name": "SETOGEPRAM", "inchikey": "PEGQOIGYZLJMIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-2-3-4-6-11-7-5-8-12(9-11)10-13(14)15/h5,7-9H,2-4,6,10H2,1H3,(H,14,15)", "smiles": "CCCCCc1cccc(CC(=O)O)c1" }, { "compound_id": 2126413, "pref_name": "DEGARELIX", "inchikey": "MEUCPCLKGZSHTA-XYAYPHGZSA-N", "inchi": "InChI=1S/C82H103ClN18O16/c1-45(2)35-60(72(107)92-59(16-9-10-33-87-46(3)4)80(115)101-34-12-17-68(101)79(114)88-47(5)70(84)105)93-74(109)63(38-51-23-30-58(31-24-51)91-81(85)116)95-76(111)64(39-50-21-28-57(29-22-50)90-71(106)66-42-69(104)100-82(117)99-66)97-78(113)67(44-102)98-77(112)65(41-53-13-11-32-86-43-53)96-75(110)62(37-49-19-26-56(83)27-20-49)94-73(108)61(89-48(6)103)40-52-18-25-54-14-7-8-15-55(54)36-52/h7-8,11,13-15,18-32,36,43,45-47,59-68,87,102H,9-10,12,16-17,33-35,37-42,44H2,1-6H3,(H2,84,105)(H,88,114)(H,89,103)(H,90,106)(H,92,107)(H,93,109)(H,94,108)(H,95,111)(H,96,110)(H,97,113)(H,98,112)(H3,85,91,116)(H2,99,100,104,117)/t47-,59+,60+,61-,62-,63-,64+,65-,66+,67+,68+/m1/s1", "smiles": "CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O" }, { "compound_id": 2321131, "pref_name": "TETRAHYDROFOLATE", "inchikey": "MSTNYGQPCMXVAQ-NEPJUHHUSA-N", "inchi": "InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11-,12+/m1/s1", "smiles": "Nc1nc(=O)c2c([nH]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2" }, { "compound_id": 2320915, "pref_name": "CORTIVAZOL", "inchikey": "RKHQGWMMUURILY-UHRZLXHJSA-N", "inchi": "InChI=1S/C32H38N2O5/c1-18-11-23-25-12-19(2)32(38,28(37)17-39-20(3)35)31(25,5)15-27(36)29(23)30(4)14-21-16-33-34(26(21)13-24(18)30)22-9-7-6-8-10-22/h6-11,13,16,19,23,25,27,29,36,38H,12,14-15,17H2,1-5H3/t19-,23+,25+,27+,29-,30+,31+,32+/m1/s1", "smiles": "CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C=C(C)C4=Cc5c(cnn5-c5ccccc5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C" }, { "compound_id": 2127947, "pref_name": "PTEROSTILBENE", "inchikey": "VLEUZFDZJKSGMX-ONEGZZNKSA-N", "inchi": "InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+", "smiles": "COc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1" }, { "compound_id": 2322230, "pref_name": "GSK-2636771", "inchikey": "XTKLTGBKIDQGQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22F3N3O3/c1-13-15(4-3-5-18(13)22(23,24)25)12-28-14(2)26-20-17(21(29)30)10-16(11-19(20)28)27-6-8-31-9-7-27/h3-5,10-11H,6-9,12H2,1-2H3,(H,29,30)", "smiles": "Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F" }, { "compound_id": 2320030, "pref_name": "PM-00104", "inchikey": "VPAHZSUNBOYNQY-DLVGLDQCSA-N", "inchi": "InChI=1S/C37H38F3N3O8/c1-17-11-21-13-25-36(47)43-24(30(42(25)4)28(21)31(46)32(17)48-5)14-23-29(35-34(49-16-50-35)18(2)33(23)51-19(3)44)26(43)15-41-27(45)10-9-20-7-6-8-22(12-20)37(38,39)40/h6-12,24-26,30,36,46-47H,13-16H2,1-5H3,(H,41,45)/b10-9+/t24-,25-,26-,30-,36-/m0/s1", "smiles": "COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CNC(=O)/C=C/c4cccc(C(F)(F)F)c4)N3[C@@H](O)[C@H](C2)N1C)OCO5" }, { "compound_id": 2124101, "pref_name": "GILTERITINIB FUMARATE", "inchikey": "UJOUWHLYTQFUCU-WXXKFALUSA-N", "inchi": "InChI=1S/2C29H44N8O3.C4H4O4/c2*1-4-23-28(31-20-9-17-40-18-10-20)34-29(26(33-23)27(30)38)32-21-5-6-24(25(19-21)39-3)37-11-7-22(8-12-37)36-15-13-35(2)14-16-36;5-3(6)1-2-4(7)8/h2*5-6,19-20,22H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34);1-2H,(H,5,6)(H,7,8)/b;;2-1+", "smiles": "CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1.CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1.O=C(O)/C=C/C(=O)O" }, { "compound_id": 2133375, "pref_name": "CASOPITANT", "inchikey": "XGGTZCKQRWXCHW-WMTVXVAQSA-N", "inchi": "InChI=1S/C30H35F7N4O2/c1-18-13-24(31)5-6-26(18)27-17-25(40-11-9-39(10-12-40)20(3)42)7-8-41(27)28(43)38(4)19(2)21-14-22(29(32,33)34)16-23(15-21)30(35,36)37/h5-6,13-16,19,25,27H,7-12,17H2,1-4H3/t19-,25+,27-/m1/s1", "smiles": "CC(=O)N1CCN([C@H]2CCN(C(=O)N(C)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)CC1" }, { "compound_id": 2324951, "pref_name": "SHR-4640", "inchikey": "QGBWIYLNOBYNDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12BrNO2S/c15-9-2-3-11-10(8-9)12(4-7-16-11)19-14(13(17)18)5-1-6-14/h2-4,7-8H,1,5-6H2,(H,17,18)", "smiles": "O=C(O)C1(Sc2ccnc3ccc(Br)cc23)CCC1" }, { "compound_id": 2132629, "pref_name": "TENOFOVIR", "inchikey": "SGOIRFVFHAKUTI-ZCFIWIBFSA-N", "inchi": "InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1", "smiles": "C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O" }, { "compound_id": 2137672, "pref_name": "SULFENIC ACID INTERMEDIATE", "inchikey": "GRUGUUKMIXOMMR-XFXZXTDPSA-N", "inchi": "InChI=1S/C18H20FNO4S/c19-14-4-2-1-3-13(14)17(18(23)11-5-6-11)20-8-7-15(25-24)12(10-20)9-16(21)22/h1-4,9,11,15,17,24H,5-8,10H2,(H,21,22)/b12-9-", "smiles": "O=C(O)/C=C1/CN(C(C(=O)C2CC2)c2ccccc2F)CCC1SO" }, { "compound_id": 2318800, "pref_name": "MOFAROTENE", "inchikey": "OUQPTBCOEKUHBH-LSDHQDQOSA-N", "inchi": "InChI=1S/C29H39NO2/c1-22(24-8-11-26-27(21-24)29(4,5)13-12-28(26,2)3)20-23-6-9-25(10-7-23)32-19-16-30-14-17-31-18-15-30/h6-11,20-21H,12-19H2,1-5H3/b22-20+", "smiles": "C/C(=C\\c1ccc(OCCN2CCOCC2)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C" }, { "compound_id": 2123396, "pref_name": "CHENODIOL", "inchikey": "RUDATBOHQWOJDD-BSWAIDMHSA-N", "inchi": "InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1", "smiles": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O" }, { "compound_id": 2322182, "pref_name": "7-KETO DEHYDROEPIANDROSTERONE", "inchikey": "KPRGOTLNGIBVFL-VYLIMTTQSA-N", "inchi": "InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-14,17,20H,3-9H2,1-2H3/t12-,13?,14?,17?,18-,19-/m0/s1", "smiles": "C[C@]12CCC3C(C(=O)C=C4C[C@@H](O)CC[C@@]43C)C1CCC2=O" }, { "compound_id": 2324046, "pref_name": "LEVOMEFOLATE CALCIUM", "inchikey": "VWBBRFHSPXRJQD-QNTKWALQSA-L", "inchi": "InChI=1S/C20H25N7O6.Ca/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29;/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31);/q;+2/p-2/t12-,13-;/m0./s1", "smiles": "CN1c2c([nH]c(N)nc2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1.[Ca+2]" }, { "compound_id": 2324791, "pref_name": "IRSENONTRINE", "inchikey": "CKJDCNZBABIEBZ-HNNXBMFYSA-N", "inchi": "InChI=1S/C22H22N4O3/c1-12-9-23-22(28-3)13(2)19(12)14-4-5-16-18(8-14)25-21(27)17-10-24-26(20(16)17)15-6-7-29-11-15/h4-5,8-10,15H,6-7,11H2,1-3H3,(H,25,27)/t15-/m0/s1", "smiles": "COc1ncc(C)c(-c2ccc3c(c2)[nH]c(=O)c2cnn([C@H]4CCOC4)c23)c1C" }, { "compound_id": 2324440, "pref_name": "DEBRISOQUIN", "inchikey": "JWPGJSVJDAJRLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-4H,5-7H2,(H3,11,12)", "smiles": "N=C(N)N1CCc2ccccc2C1" }, { "compound_id": 2321199, "pref_name": "THEOPHYLLINE GLYCINATE", "inchikey": "HXSKWEQQPCKYIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N4O2.C2H5NO2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2(4)5/h3H,1-2H3,(H,8,9);1,3H2,(H,4,5)", "smiles": "Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCC(=O)O" }, { "compound_id": 2128273, "pref_name": "SQUALAMINE LACTATE", "inchikey": "ZPYIELFRIYUVQP-BHBJEIPNSA-N", "inchi": "InChI=1S/C34H65N3O5S.C3H6O3.H2O/c1-23(2)31(42-43(39,40)41)12-9-24(3)27-10-11-28-32-29(14-16-34(27,28)5)33(4)15-13-26(21-25(33)22-30(32)38)37-20-8-19-36-18-7-6-17-35;1-2(4)3(5)6;/h23-32,36-38H,6-22,35H2,1-5H3,(H,39,40,41);2,4H,1H3,(H,5,6);1H2/t24-,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-;2-;/m10./s1", "smiles": "CC(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](NCCCNCCCCN)C[C@@H]1C[C@H]3O)OS(=O)(=O)O.C[C@H](O)C(=O)O.O" }, { "compound_id": 2127158, "pref_name": "LEFAMULIN", "inchikey": "KPVIXBKIJXZQJX-FCEONZPQSA-N", "inchi": "InChI=1S/C28H45NO5S/c1-6-26(4)14-22(34-23(32)15-35-21-8-7-18(29)13-20(21)31)27(5)16(2)9-11-28(17(3)25(26)33)12-10-19(30)24(27)28/h6,16-18,20-22,24-25,31,33H,1,7-15,29H2,2-5H3/t16-,17+,18-,20-,21-,22-,24+,25+,26-,27+,28+/m1/s1", "smiles": "C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@@H](N)C[C@H]2O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O" }, { "compound_id": 2132067, "pref_name": "FENOTEROL", "inchikey": "LSLYOANBFKQKPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3", "smiles": "CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1" }, { "compound_id": 2319977, "pref_name": "CLEBOPRIDE", "inchikey": "BVPWJMCABCPUQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24ClN3O2/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25)", "smiles": "COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1" }, { "compound_id": 2319781, "pref_name": "ARGININE GLUTAMATE", "inchikey": "RVEWUBJVAHOGKA-WOYAITHZSA-N", "inchi": "InChI=1S/C6H14N4O2.C5H9NO4/c7-4(5(11)12)2-1-3-10-6(8)9;6-3(5(9)10)1-2-4(7)8/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);3H,1-2,6H2,(H,7,8)(H,9,10)/t4-;3-/m00/s1", "smiles": "N=C(N)NCCC[C@H](N)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O" }, { "compound_id": 2324883, "pref_name": "GOVORESTAT", "inchikey": "ORQGHAJIWGGFJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H10F3N3O3S2/c18-17(19,20)8-1-2-13-12(3-8)21-14(28-13)5-23-16(26)10-7-27-6-9(10)11(22-23)4-15(24)25/h1-3,6-7H,4-5H2,(H,24,25)", "smiles": "O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2cscc12" }, { "compound_id": 2125254, "pref_name": "SODIUM CHLORIDE", "inchikey": "FAPWRFPIFSIZLT-UHFFFAOYSA-M", "inchi": "InChI=1S/ClH.Na/h1H;/q;+1/p-1", "smiles": "[Cl-].[Na+]" }, { "compound_id": 2321271, "pref_name": "PIPOTIAZINE PALMITATE", "inchikey": "KTOYYUONFQWSMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H63N3O4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-40(44)47-32-27-34-25-30-42(31-26-34)28-19-29-43-36-20-17-18-21-38(36)48-39-24-23-35(33-37(39)43)49(45,46)41(2)3/h17-18,20-21,23-24,33-34H,4-16,19,22,25-32H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCC(=O)OCCC1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1" }, { "compound_id": 2320338, "pref_name": "OCTINOXATE", "inchikey": "YBGZDTIWKVFICR-JLHYYAGUSA-N", "inchi": "InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+", "smiles": "CCCCC(CC)COC(=O)/C=C/c1ccc(OC)cc1" }, { "compound_id": 2124665, "pref_name": "METYRAPONE", "inchikey": "FJLBFSROUSIWMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3", "smiles": "CC(C)(C(=O)c1cccnc1)c1cccnc1" }, { "compound_id": 2127892, "pref_name": "PRADEFOVIR MESYLATE", "inchikey": "JXQUAHHUSMJUFV-HZPZRMRQSA-N", "inchi": "InChI=1S/C17H19ClN5O4P.CH4O3S/c18-13-3-1-2-12(8-13)14-4-6-26-28(24,27-14)11-25-7-5-23-10-22-15-16(19)20-9-21-17(15)23;1-5(2,3)4/h1-3,8-10,14H,4-7,11H2,(H2,19,20,21);1H3,(H,2,3,4)/t14-,28+;/m0./s1", "smiles": "CS(=O)(=O)O.Nc1ncnc2c1ncn2CCOC[P@@]1(=O)OCC[C@@H](c2cccc(Cl)c2)O1" }, { "compound_id": 2123505, "pref_name": "CLOTRIMAZOLE", "inchikey": "VNFPBHJOKIVQEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H", "smiles": "Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1" }, { "compound_id": 2126675, "pref_name": "FALDAPREVIR", "inchikey": "LLGDPTDZOVKFDU-XUHJSTDZSA-N", "inchi": "InChI=1S/C40H49BrN6O9S/c1-8-21-17-40(21,36(51)52)46-34(49)27-15-23(18-47(27)35(50)32(39(4,5)6)44-38(53)56-22-11-9-10-12-22)55-29-16-25(26-19-57-37(43-26)45-33(48)20(2)3)42-31-24(29)13-14-28(54-7)30(31)41/h8,13-14,16,19-23,27,32H,1,9-12,15,17-18H2,2-7H3,(H,44,53)(H,46,49)(H,51,52)(H,43,45,48)/t21-,23-,27+,32-,40-/m1/s1", "smiles": "C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(=O)C(C)C)n3)nc3c(Br)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O" }, { "compound_id": 2318933, "pref_name": "CARMOTEROL", "inchikey": "IHOXNOQMRZISPV-YJYMSZOUSA-N", "inchi": "InChI=1S/C21H24N2O4/c1-13(11-14-3-5-15(27-2)6-4-14)22-12-19(25)16-7-9-18(24)21-17(16)8-10-20(26)23-21/h3-10,13,19,22,24-25H,11-12H2,1-2H3,(H,23,26)/t13-,19+/m1/s1", "smiles": "COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1" }, { "compound_id": 2128208, "pref_name": "SIPONIMOD", "inchikey": "KIHYPELVXPAIDH-HNSNBQBZSA-N", "inchi": "InChI=1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36)/b33-19+", "smiles": "CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1" }, { "compound_id": 2125483, "pref_name": "TOLAZOLINE HYDROCHLORIDE", "inchikey": "RHTNTTODYGNRSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2.ClH/c1-2-4-9(5-3-1)8-10-11-6-7-12-10;/h1-5H,6-8H2,(H,11,12);1H", "smiles": "Cl.c1ccc(CC2=NCCN2)cc1" }, { "compound_id": 2322192, "pref_name": "TOLRESTAT", "inchikey": "LUBHDINQXIHVLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)", "smiles": "COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F" }, { "compound_id": 2137947, "pref_name": "6-THIOURIC ACID", "inchikey": "SXHQUGJSTGOXMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4N4O2S/c10-4-6-1-2(7-4)8-5(11)9-3(1)12/h(H4,6,7,8,9,10,11,12)", "smiles": "O=c1[nH]c(=S)c2[nH]c(=O)[nH]c2[nH]1" }, { "compound_id": 2128310, "pref_name": "SURUFATINIB", "inchikey": "TTZSNFLLYPYKIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N6O3S/c1-17-13-19-15-21(7-8-22(19)27-17)33-23-9-10-25-24(29-23)28-20-6-4-5-18(14-20)16-34(31,32)26-11-12-30(2)3/h4-10,13-15,26-27H,11-12,16H2,1-3H3,(H,25,28,29)", "smiles": "Cc1cc2cc(Oc3ccnc(Nc4cccc(CS(=O)(=O)NCCN(C)C)c4)n3)ccc2[nH]1" }, { "compound_id": 2125872, "pref_name": "ATRACURIUM", "inchikey": "YXSLJKQTIDHPOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C53H72N2O12/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2", "smiles": "COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC" }, { "compound_id": 2132781, "pref_name": "SODIUM SULFATE", "inchikey": "PMZURENOXWZQFD-UHFFFAOYSA-L", "inchi": "InChI=1S/2Na.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2", "smiles": "O=S(=O)([O-])[O-].[Na+].[Na+]" }, { "compound_id": 2123520, "pref_name": "CODEINE SULFATE", "inchikey": "BOLDZXRCJAJADM-AAXBYHQXSA-N", "inchi": "InChI=1S/2C18H21NO3.H2O4S.3H2O/c2*1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;1-5(2,3)4;;;/h2*3-6,11-13,17,20H,7-9H2,1-2H3;(H2,1,2,3,4);3*1H2/t2*11-,12+,13-,17-,18-;;;;/m00..../s1", "smiles": "COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314.COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314.O.O.O.O=S(=O)(O)O" }, { "compound_id": 2125314, "pref_name": "SUFENTANIL CITRATE", "inchikey": "OJCZPLDERGDQRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30N2O2S.C6H8O7/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-10,17H,3,11-16,18H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)", "smiles": "CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O" }, { "compound_id": 2122898, "pref_name": "ALBUTEROL", "inchikey": "NDAUXUAQIAJITI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3", "smiles": "CC(C)(C)NCC(O)c1ccc(O)c(CO)c1" }, { "compound_id": 2318828, "pref_name": "SILYBIN A", "inchikey": "SEBFKMXJBCUCAI-HKTJVKLFSA-N", "inchi": "InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1", "smiles": "COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O" }, { "compound_id": 2126884, "pref_name": "GRISEOFULVIN", "inchikey": "DDUHZTYCFQRHIY-RBHXEPJQSA-N", "inchi": "InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1", "smiles": "COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O" }, { "compound_id": 2124653, "pref_name": "METHYSERGIDE MALEATE", "inchikey": "LWYXFDXUMVEZKS-ZVFOLQIPSA-N", "inchi": "InChI=1S/C21H27N3O2.C4H4O4/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14;5-3(6)1-2-4(7)8/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26);1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,15+,19-;/m1./s1", "smiles": "CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1.O=C(O)/C=C\\C(=O)O" }, { "compound_id": 2126978, "pref_name": "IFERANSERIN", "inchikey": "UXIPFQUBOVWAQW-UEBLJOKOSA-N", "inchi": "InChI=1S/C23H28N2O/c1-25-18-8-7-12-21(25)16-15-20-11-5-6-13-22(20)24-23(26)17-14-19-9-3-2-4-10-19/h2-6,9-11,13-14,17,21H,7-8,12,15-16,18H2,1H3,(H,24,26)/b17-14+/t21-/m0/s1", "smiles": "CN1CCCC[C@H]1CCc1ccccc1NC(=O)/C=C/c1ccccc1" }, { "compound_id": 2319076, "pref_name": "PHENIRAMINE", "inchikey": "IJHNSHDBIRRJRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3", "smiles": "CN(C)CCC(c1ccccc1)c1ccccn1" }, { "compound_id": 2124830, "pref_name": "OMEGA-3-ACID ETHYL ESTERS", "inchikey": "DTMGIJFHGGCSLO-FIAQIACWSA-N", "inchi": "InChI=1S/C24H36O2.C22H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,17-18,20-21H,3-4,7,10,13,16,19,22-23H2,1-2H3;5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-21H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-;6-5-,9-8-,12-11-,15-14-,18-17-", "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)OCC.CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OCC" }, { "compound_id": 2321908, "pref_name": "RETASPIMYCIN HYDROCHLORIDE", "inchikey": "PURWEMRGCTWJGM-JCGAPIOVSA-N", "inchi": "InChI=1S/C31H47N3O8.ClH/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35;/h8-11,15-17,19,23-25,27-29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38);1H/b11-9-,18-10+,20-15+;/t17-,19+,23?,24+,25+,27-,28?,29+;/m1./s1", "smiles": "C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\\C=C(/C)C(=O)NC(=CC1O)C2O.Cl" }, { "compound_id": 2127295, "pref_name": "MARIZOMIB", "inchikey": "NGWSFRIPKNWYAO-SHTIJGAHSA-N", "inchi": "InChI=1S/C15H20ClNO4/c1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h3,5,9-11,18H,2,4,6-8H2,1H3,(H,17,19)/t9-,10+,11+,14+,15+/m1/s1", "smiles": "C[C@@]12OC(=O)[C@]1([C@@H](O)[C@@H]1C=CCCC1)NC(=O)[C@@H]2CCCl" }, { "compound_id": 2322396, "pref_name": "SCIO-323", "inchikey": "JBNWDYGOTHQHOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H30FN3O4/c1-29(2)27(34)25(32)22-16-30(3)23-15-24(35-4)21(14-20(22)23)26(33)31-11-9-18(10-12-31)13-17-5-7-19(28)8-6-17/h5-8,14-16,18H,9-13H2,1-4H3", "smiles": "COc1cc2c(cc1C(=O)N1CCC(Cc3ccc(F)cc3)CC1)c(C(=O)C(=O)N(C)C)cn2C" }, { "compound_id": 2322096, "pref_name": "CAMPHOR", "inchikey": "DSSYKIVIOFKYAU-XCBNKYQSSA-N", "inchi": "InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1", "smiles": "CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2" }, { "compound_id": 2320035, "pref_name": "MESCALINE", "inchikey": "RHCSKNNOAZULRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3", "smiles": "COc1cc(CCN)cc(OC)c1OC" }, { "compound_id": 2124028, "pref_name": "FLUPHENAZINE ENANTHATE", "inchikey": "LRWSFOSWNAQHHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H38F3N3O2S/c1-2-3-4-5-11-28(36)37-21-20-34-18-16-33(17-19-34)14-8-15-35-24-9-6-7-10-26(24)38-27-13-12-23(22-25(27)35)29(30,31)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3", "smiles": "CCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1" }, { "compound_id": 2127374, "pref_name": "MIPOMERSEN", "inchikey": "TZRFSLHOCZEXCC-HIVFKXHNSA-N", "inchi": 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"smiles": "COCCO[C@H]1[C@@H](O)[C@H](COP(=O)(O)S[C@H]2[C@H](COP(=O)(O)S[C@H]3[C@H](COP(=O)(O)S[C@H]4[C@H](COP(=O)(O)S[C@H]5[C@@H](OCCOC)[C@H](n6cnc7c(=O)[nH]c(N)nc76)O[C@@H]5COP(=O)(O)S[C@H]5C[C@H](n6cc(C)c(N)nc6=O)O[C@@H]5COP(=O)(O)S[C@H]5C[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@@H]5COP(=O)(O)S[C@H]5C[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@@H]5COP(=O)(O)S[C@H]5C[C@H](n6cc(C)c(N)nc6=O)O[C@@H]5COP(=O)(O)S[C@H]5C[C@H](n6cnc7c(=O)[nH]c(N)nc76)O[C@@H]5COP(=O)(O)S[C@H]5C[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@@H]5COP(=O)(O)S[C@H]5C[C@H](n6cc(C)c(N)nc6=O)O[C@@H]5COP(=O)(O)S[C@H]5C[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@@H]5COP(=O)(O)S[C@H]5C[C@H](n6cnc7c(=O)[nH]c(N)nc76)O[C@@H]5COP(=O)(O)S[C@H]5C[C@H](n6cnc7c(N)ncnc76)O[C@@H]5COP(=O)(O)S[C@H]5[C@@H](OCCOC)[C@H](n6cc(C)c(N)nc6=O)O[C@@H]5COP(=O)(O)S[C@H]5[C@@H](OCCOC)[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@@H]5COP(=O)(O)S[C@H]5[C@@H](OCCOC)[C@H](n6cc(C)c(N)nc6=O)O[C@@H]5COP(=O)(O)S[C@H]5[C@@H](OCCOC)[C@H](n6cc(C)c(N)nc6=O)O[C@@H]5COP(=O)(O)S[C@H]5[C@@H](OCCOC)[C@H](n6cnc7c(=O)[nH]c(N)nc76)O[C@@H]5CO)O[C@H](n5cc(C)c(N)nc5=O)[C@H]4OCCOC)O[C@H](n4cnc5c(N)ncnc54)[C@H]3OCCOC)O[C@H](n3cc(C)c(N)nc3=O)[C@H]2OCCOC)O[C@@H]1n1cc(C)c(N)nc1=O" 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"CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1" }, { "compound_id": 2127969, "pref_name": "QUERCETIN", "inchikey": "REFJWTPEDVJJIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H", "smiles": "O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12" }, { "compound_id": 2126481, "pref_name": "DINACICLIB", "inchikey": "PIMQWRZWLQKKBJ-SFHVURJKSA-N", "inchi": "InChI=1S/C21H28N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3/t18-/m0/s1", "smiles": "CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12" }, { "compound_id": 2128369, "pref_name": "TAS-109", "inchikey": "DCYBPMFXJCWXNB-JWIUVKOKSA-N", "inchi": "InChI=1S/C10H12N4O4/c11-3-5-8(16)6(4-15)18-9(5)14-2-1-7(12)13-10(14)17/h1-2,5-6,8-9,15-16H,4H2,(H2,12,13,17)/t5-,6+,8-,9+/m0/s1", "smiles": "N#C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O" }, { "compound_id": 2125555, "pref_name": "TYROPANOATE SODIUM", "inchikey": "KTVKGXZZBQCBGD-UHFFFAOYSA-M", "inchi": "InChI=1S/C15H18I3NO3.Na/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22;/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22);/q;+1/p-1", "smiles": "CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)[O-])c1I.[Na+]" }, { "compound_id": 2133386, "pref_name": "MOLIDUSTAT", "inchikey": "IJMBOKOTALXLKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N8O2/c22-13-10(20-2-1-16-18-20)8-17-21(13)12-7-11(14-9-15-12)19-3-5-23-6-4-19/h1-2,7-9,17H,3-6H2", "smiles": "O=c1c(-n2ccnn2)c[nH]n1-c1cc(N2CCOCC2)ncn1" }, { "compound_id": 2137705, "pref_name": "2',3'-DIDEOXYCYTIDINE-5'-DIPHOSPHATE-ETHANOLAMINE", "inchikey": "GBUOFJVOGQHJIM-WCBMZHEXSA-N", "inchi": "InChI=1S/C11H20N4O9P2/c12-4-6-21-25(17,18)24-26(19,20)22-7-8-1-2-10(23-8)15-5-3-9(13)14-11(15)16/h3,5,8,10H,1-2,4,6-7,12H2,(H,17,18)(H,19,20)(H2,13,14,16)/t8-,10+/m0/s1", "smiles": "NCCOP(=O)(O)OP(=O)(O)OC[C@@H]1CC[C@H](n2ccc(N)nc2=O)O1" }, { "compound_id": 2128162, "pref_name": "SELICICLIB", "inchikey": "BTIHMVBBUGXLCJ-OAHLLOKOSA-N", "inchi": "InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1", "smiles": "CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1" }, { "compound_id": 2131323, "pref_name": "HYDRALAZINE", "inchikey": "RPTUSVTUFVMDQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)", "smiles": "NNc1nncc2ccccc12" }, { "compound_id": 2321894, "pref_name": "TOZASERTIB", "inchikey": "GCIKSSRWRFVXBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)", "smiles": "Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1" }, { "compound_id": 2320491, "pref_name": "PH-797804", "inchikey": "KCAJXIDMCNPGHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)", "smiles": "CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1" }, { "compound_id": 2319487, "pref_name": "RACLOPRIDE C 11", "inchikey": "WAOQONBSWFLFPE-TXWZUYSVSA-N", "inchi": "InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1/i2-1", "smiles": "CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1O[11CH3]" }, { "compound_id": 2125955, "pref_name": "BENZYDAMINE", "inchikey": "CNBGNNVCVSKAQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N3O/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3", "smiles": "CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12" }, { "compound_id": 2125553, "pref_name": "TRYPAN BLUE", "inchikey": "ZBNARPCCDMHDDV-HVMBLDELSA-N", "inchi": "InChI=1S/C34H28N6O14S4/c1-15-7-17(3-5-25(15)37-39-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-23(35)29(19)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b39-37+,40-38+", "smiles": "Cc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)c(C)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c2c1O" }, { "compound_id": 2127348, "pref_name": "METHYLNALTREXONE", "inchikey": "JVLBPIPGETUEET-GAAHOAFPSA-O", "inchi": "InChI=1S/C21H25NO4/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13/h4-5,12,16,19,25H,2-3,6-11H2,1H3/p+1/t16-,19+,20+,21-,22?/m1/s1", "smiles": "C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5" }, { "compound_id": 2125943, "pref_name": "BENFLUOREX", "inchikey": "CJAVTWRYCDNHSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20F3NO2/c1-14(12-15-6-5-9-17(13-15)19(20,21)22)23-10-11-25-18(24)16-7-3-2-4-8-16/h2-9,13-14,23H,10-12H2,1H3", "smiles": "CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1" }, { "compound_id": 2320908, "pref_name": "VESTIPITANT MESYLATE", "inchikey": "BHECXGHXWKHZOY-DXPOFMJKSA-N", "inchi": "InChI=1S/C23H24F7N3O.CH4O3S/c1-13-8-18(24)4-5-19(13)20-12-31-6-7-33(20)21(34)32(3)14(2)15-9-16(22(25,26)27)11-17(10-15)23(28,29)30;1-5(2,3)4/h4-5,8-11,14,20,31H,6-7,12H2,1-3H3;1H3,(H,2,3,4)/t14-,20-;/m1./s1", "smiles": "CS(=O)(=O)O.Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1" }, { "compound_id": 2127062, "pref_name": "ISEGANAN HYDROCHLORIDE", "inchikey": "LIODALMQEWEPTB-OWIKXPBHSA-N", "inchi": "InChI=1S/C78H126N30O18S4.ClH/c1-39(2)28-49(99-57(111)32-93-56(110)31-94-63(115)45(79)16-10-24-89-75(81)82)66(118)103-53-36-128-130-38-55(72(124)107-60(40(3)4)73(125)96-34-58(112)97-46(62(80)114)17-11-25-90-76(83)84)106-74(126)61(41(5)6)108-71(123)54-37-129-127-35-52(104-68(120)51(102-70(53)122)30-43-20-22-44(109)23-21-43)69(121)100-47(18-12-26-91-77(85)86)64(116)95-33-59(113)98-48(19-13-27-92-78(87)88)65(117)101-50(67(119)105-54)29-42-14-8-7-9-15-42;/h7-9,14-15,20-23,39-41,45-55,60-61,109H,10-13,16-19,24-38,79H2,1-6H3,(H2,80,114)(H,93,110)(H,94,115)(H,95,116)(H,96,125)(H,97,112)(H,98,113)(H,99,111)(H,100,121)(H,101,117)(H,102,122)(H,103,118)(H,104,120)(H,105,119)(H,106,126)(H,107,124)(H,108,123)(H4,81,82,89)(H4,83,84,90)(H4,85,86,91)(H4,87,88,92);1H/t45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,60-,61-;/m0./s1", "smiles": "CC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2.Cl" }, { "compound_id": 2123559, "pref_name": "CYCLOPHOSPHAMIDE", "inchikey": "PWOQRKCAHTVFLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15Cl2N2O2P.H2O/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14;/h1-7H2,(H,10,12);1H2", "smiles": "O.O=P1(N(CCCl)CCCl)NCCCO1" }, { "compound_id": 2319911, "pref_name": "COMBRETASTATIN", "inchikey": "LGZKGOGODCLQHG-CYBMUJFWSA-N", "inchi": "InChI=1S/C18H22O6/c1-21-15-6-5-11(8-14(15)20)7-13(19)12-9-16(22-2)18(24-4)17(10-12)23-3/h5-6,8-10,13,19-20H,7H2,1-4H3/t13-/m1/s1", "smiles": "COc1ccc(C[C@@H](O)c2cc(OC)c(OC)c(OC)c2)cc1O" }, { "compound_id": 2126754, "pref_name": "FLUSPIRILENE", "inchikey": "QOYHHIBFXOOADH-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H31F2N3O/c30-24-12-8-22(9-13-24)27(23-10-14-25(31)15-11-23)7-4-18-33-19-16-29(17-20-33)28(35)32-21-34(29)26-5-2-1-3-6-26/h1-3,5-6,8-15,27H,4,7,16-21H2,(H,32,35)", "smiles": "O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2" }, { "compound_id": 2320043, "pref_name": "ELZASONAN", "inchikey": "LHYMPSWMHXUWSK-KGENOOAVSA-N", "inchi": "InChI=1S/C22H23Cl2N3OS/c1-25-8-10-26(11-9-25)20-5-3-2-4-16(20)14-21-22(28)27(12-13-29-21)17-6-7-18(23)19(24)15-17/h2-7,14-15H,8-13H2,1H3/b21-14+", "smiles": "CN1CCN(c2ccccc2/C=C2/SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1" }, { "compound_id": 2125101, "pref_name": "PYRIMETHAMINE", "inchikey": "WKSAUQYGYAYLPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)", "smiles": "CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1" }, { "compound_id": 2124017, "pref_name": "FLUORESCEIN SODIUM", "inchikey": "NJDNXYGOVLYJHP-UHFFFAOYSA-L", "inchi": "InChI=1S/C20H12O5.2Na/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24;;/h1-10,21H,(H,23,24);;/q;2*+1/p-2", "smiles": "O=C([O-])c1ccccc1-c1c2ccc(=O)cc-2oc2cc([O-])ccc12.[Na+].[Na+]" }, { "compound_id": 2128629, "pref_name": "VAPENDAVIR", "inchikey": "DKSVBVKHUICELN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N4O3/c1-3-26-21-18-6-5-17(14-19(18)28-24-21)27-13-10-16-8-11-25(12-9-16)20-7-4-15(2)22-23-20/h4-7,14,16H,3,8-13H2,1-2H3", "smiles": "CCOc1noc2cc(OCCC3CCN(c4ccc(C)nn4)CC3)ccc12" }, { "compound_id": 2321433, "pref_name": "MIP-1095 I-123", "inchikey": "LFEGKCKGGNXWDV-NKNRFTOXSA-N", "inchi": "InChI=1S/C19H25IN4O8/c20-11-4-6-12(7-5-11)22-18(31)21-10-2-1-3-13(16(27)28)23-19(32)24-14(17(29)30)8-9-15(25)26/h4-7,13-14H,1-3,8-10H2,(H,25,26)(H,27,28)(H,29,30)(H2,21,22,31)(H2,23,24,32)/t13-,14-/m0/s1/i20-4", "smiles": "O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1ccc([123I])cc1)C(=O)O)C(=O)O" }, { "compound_id": 2127244, "pref_name": "LORNOXICAM", "inchikey": "WLHQHAUOOXYABV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10ClN3O4S2/c1-17-10(13(19)16-9-4-2-3-5-15-9)11(18)12-7(23(17,20)21)6-8(14)22-12/h2-6,18H,1H3,(H,15,16,19)", "smiles": "CN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O" }, { "compound_id": 2133231, "pref_name": "KETOTIFEN", "inchikey": "ZCVMWBYGMWKGHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3", "smiles": "CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1" }, { "compound_id": 2137980, "pref_name": "1-(4-HYDROXYHEXAHYDROAZEPIN-1-YL)-3-P-TOLY-SULFONYLUREA", "inchikey": "HVPVTQSCBZIEEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21N3O4S/c1-11-4-6-13(7-5-11)22(20,21)16-14(19)15-17-9-2-3-12(18)8-10-17/h4-7,12,18H,2-3,8-10H2,1H3,(H2,15,16,19)", "smiles": "Cc1ccc(S(=O)(=O)NC(=O)NN2CCCC(O)CC2)cc1" }, { "compound_id": 2137757, "pref_name": "OLANZAPINE_N-OXIDE METABOLITE", "inchikey": "LJVNYCDXBXGQIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N4OS/c1-12-11-13-16(20-7-9-21(2,22)10-8-20)18-14-5-3-4-6-15(14)19-17(13)23-12/h3-6,11,19H,7-10H2,1-2H3", "smiles": "Cc1cc2c(s1)Nc1ccccc1N=C2N1CC[N+](C)([O-])CC1" }, { "compound_id": 2127553, "pref_name": "NIRAPARIB", "inchikey": "PCHKPVIQAHNQLW-CQSZACIVSA-N", "inchi": "InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1", "smiles": "NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12" }, { "compound_id": 2322333, "pref_name": "FLUOROMETHYLCHOLINE", "inchikey": "TYUACEBEGBGGMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15FNO/c1-8(2,3)4-5-9-6-7/h4-6H2,1-3H3/q+1", "smiles": "C[N+](C)(C)CCOCF" }, { "compound_id": 2123591, "pref_name": "DAPTOMYCIN", "inchikey": "DOAKLVKFURWEDJ-RWDRXURGSA-N", "inchi": "InChI=1S/C72H101N17O26/c1-5-6-7-8-9-10-11-22-53(93)81-44(25-38-31-76-42-20-15-13-17-39(38)42)66(108)84-45(27-52(75)92)67(109)86-48(30-59(102)103)68(110)89-61-37(4)115-72(114)49(26-51(91)40-18-12-14-19-41(40)74)87-71(113)60(35(2)24-56(96)97)88-69(111)50(34-90)82-55(95)32-77-63(105)46(28-57(98)99)83-62(104)36(3)79-65(107)47(29-58(100)101)85-64(106)43(21-16-23-73)80-54(94)33-78-70(61)112/h12-15,17-20,31,35-37,43-50,60-61,76,90H,5-11,16,21-30,32-34,73-74H2,1-4H3,(H2,75,92)(H,77,105)(H,78,112)(H,79,107)(H,80,94)(H,81,93)(H,82,95)(H,83,104)(H,84,108)(H,85,106)(H,86,109)(H,87,113)(H,88,111)(H,89,110)(H,96,97)(H,98,99)(H,100,101)(H,102,103)/t35-,36-,37-,43+,44+,45+,46+,47+,48+,49+,50-,60+,61+/m1/s1", "smiles": "CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C" }, { "compound_id": 2320975, "pref_name": "GUANADREL", "inchikey": "HPBNRIOWIXYZFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19N3O2/c11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10/h8H,1-7H2,(H4,11,12,13)", "smiles": "N=C(N)NCC1COC2(CCCCC2)O1" }, { "compound_id": 2127906, "pref_name": "PREXASERTIB", "inchikey": "DOTGPNHGTYJDEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N7O2/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25)", "smiles": "COc1cccc(OCCCN)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1" }, { "compound_id": 2125967, "pref_name": "BETAHISTINE", "inchikey": "UUQMNUMQCIQDMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3", "smiles": "CNCCc1ccccn1" }, { "compound_id": 2320346, "pref_name": "ETHYL ISOTHIOCYANATE", "inchikey": "HBNYJWAFDZLWRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5NS/c1-2-4-3-5/h2H2,1H3", "smiles": "CCN=C=S" }, { "compound_id": 2129402, "pref_name": "NIM811", "inchikey": "RPJPZDVUUKWPGT-FOIHOXPVSA-N", "inchi": "InChI=1S/C62H111N11O12/c1-25-28-29-40(15)52(75)51-56(79)65-43(27-3)58(81)67(18)33-47(74)71(22)50(39(14)26-2)55(78)66-48(37(10)11)61(84)68(19)44(30-34(4)5)54(77)63-41(16)53(76)64-42(17)57(80)69(20)45(31-35(6)7)59(82)70(21)46(32-36(8)9)60(83)72(23)49(38(12)13)62(85)73(51)24/h25,28,34-46,48-52,75H,26-27,29-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b28-25+/t39-,40+,41-,42+,43-,44-,45-,46-,48-,49-,50-,51-,52+/m0/s1", "smiles": "C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C" }, { "compound_id": 2124171, "pref_name": "HYDRALAZINE HYDROCHLORIDE", "inchikey": "ZUXNZUWOTSUBMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N4.ClH/c9-11-8-7-4-2-1-3-6(7)5-10-12-8;/h1-5H,9H2,(H,11,12);1H", "smiles": "Cl.NNc1nncc2ccccc12" }, { "compound_id": 2124094, "pref_name": "GEMCITABINE HYDROCHLORIDE", "inchikey": "OKKDEIYWILRZIA-OSZBKLCCSA-N", "inchi": "InChI=1S/C9H11F2N3O4.ClH/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17;/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17);1H/t4-,6-,7-;/m1./s1", "smiles": "Cl.Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1" }, { "compound_id": 2124629, "pref_name": "METHOXAMINE HYDROCHLORIDE", "inchikey": "YGRFXPCHZBRUKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO3.ClH/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3;/h4-7,11,13H,12H2,1-3H3;1H", "smiles": "COc1ccc(OC)c(C(O)C(C)N)c1.Cl" }, { "compound_id": 2128567, "pref_name": "TRYPTOPHAN", "inchikey": "QIVBCDIJIAJPQS-VIFPVBQESA-N", "inchi": "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1", "smiles": "N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O" }, { "compound_id": 2319686, "pref_name": "INTERMEDINE", "inchikey": "WHNFPRLDDSXQCL-UAZQEYIDSA-N", "inchi": "InChI=1S/C77H109N21O19S/c1-42(2)64(65(79)106)97-75(116)61-20-13-30-98(61)76(117)54(18-10-11-28-78)88-62(103)38-85-66(107)57(34-46-36-84-50-17-9-8-16-49(46)50)94-67(108)51(19-12-29-83-77(80)81)89-70(111)55(32-44-14-6-5-7-15-44)92-72(113)58(35-47-37-82-41-86-47)95-68(109)52(25-26-63(104)105)90-69(110)53(27-31-118-4)91-74(115)60(40-100)96-71(112)56(33-45-21-23-48(102)24-22-45)93-73(114)59(39-99)87-43(3)101/h5-9,14-17,21-24,36-37,41-42,51-61,64,84,99-100,102H,10-13,18-20,25-35,38-40,78H2,1-4H3,(H2,79,106)(H,82,86)(H,85,107)(H,87,101)(H,88,103)(H,89,111)(H,90,110)(H,91,115)(H,92,113)(H,93,114)(H,94,108)(H,95,109)(H,96,112)(H,97,116)(H,104,105)(H4,80,81,83)/t51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,64-/m0/s1", "smiles": "CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C" }, { "compound_id": 2128400, "pref_name": "TEGOBUVIR", "inchikey": "XBEQSQDCBSKCHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H14F7N5/c26-19-4-2-1-3-17(19)23-33-21-9-10-37(13-22(21)34-23)12-15-6-8-20(36-35-15)16-7-5-14(24(27,28)29)11-18(16)25(30,31)32/h1-11,13H,12H2", "smiles": "Fc1ccccc1-c1nc2ccn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc-2n1" }, { "compound_id": 2125881, "pref_name": "AVAGACESTAT", "inchikey": "XEAOPVUAMONVLA-QGZVFWFLSA-N", "inchi": "InChI=1S/C20H17ClF4N4O4S/c21-14-3-5-15(6-4-14)34(31,32)29(17(18(26)30)7-8-20(23,24)25)10-13-2-1-12(9-16(13)22)19-27-11-33-28-19/h1-6,9,11,17H,7-8,10H2,(H2,26,30)/t17-/m1/s1", "smiles": "NC(=O)[C@@H](CCC(F)(F)F)N(Cc1ccc(-c2ncon2)cc1F)S(=O)(=O)c1ccc(Cl)cc1" }, { "compound_id": 2321773, "pref_name": "TRIPROLIDINE", "inchikey": "CBEQULMOCCWAQT-WOJGMQOQSA-N", "inchi": "InChI=1S/C19H22N2/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21/h2-3,6-12H,4-5,13-15H2,1H3/b18-11+", "smiles": "Cc1ccc(/C(=C\\CN2CCCC2)c2ccccn2)cc1" }, { "compound_id": 2123622, "pref_name": "DESFLURANE", "inchikey": "DPYMFVXJLLWWEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H", "smiles": "FC(F)OC(F)C(F)(F)F" }, { "compound_id": 2127541, "pref_name": "NIFURTIMOX", "inchikey": "ARFHIAQFJWUCFH-IZZDOVSWSA-N", "inchi": "InChI=1S/C10H13N3O5S/c1-8-7-19(16,17)5-4-12(8)11-6-9-2-3-10(18-9)13(14)15/h2-3,6,8H,4-5,7H2,1H3/b11-6+", "smiles": "CC1CS(=O)(=O)CCN1/N=C/c1ccc([N+](=O)[O-])o1" }, { "compound_id": 2122987, "pref_name": "AMLODIPINE BENZOATE", "inchikey": "RVPCEXXEUXIPEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25ClN2O5.C7H6O2/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21;8-7(9)6-4-2-1-3-5-6/h5-8,17,23H,4,9-11,22H2,1-3H3;1-5H,(H,8,9)", "smiles": "CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O=C(O)c1ccccc1" }, { "compound_id": 2133842, "pref_name": "SULBACTAM SODIUM", "inchikey": "NKZMPZCWBSWAOX-IBTYICNHSA-M", "inchi": "InChI=1S/C8H11NO5S.Na/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14;/h5-6H,3H2,1-2H3,(H,11,12);/q;+1/p-1/t5-,6+;/m1./s1", "smiles": "CC1(C)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]" }, { "compound_id": 2123354, "pref_name": "CEFONICID SODIUM", "inchikey": "NAXFZVGOZUWLEP-RFXDPDBWSA-L", "inchi": "InChI=1S/C18H18N6O8S3.2Na/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32;;/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32);;/q;2*+1/p-2/t11-,13-,16-;;/m1../s1", "smiles": "O=C([O-])C1=C(CSc2nnnn2CS(=O)(=O)[O-])CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12.[Na+].[Na+]" }, { "compound_id": 2127981, "pref_name": "QUIZARTINIB DIHYDROCHLORIDE", "inchikey": "DHYPGRVMIOATAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H32N6O4S.2ClH/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34;;/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,33,36);2*1H", "smiles": "CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1.Cl.Cl" }, { "compound_id": 2138089, "pref_name": "TRANS-RESVERATROL-3-SULFATE", "inchikey": "DULQFFCIVGYOFH-OWOJBTEDSA-N", "inchi": "InChI=1S/C14H12O6S/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(8-11)20-21(17,18)19/h1-9,15-16H,(H,17,18,19)/b2-1+", "smiles": "O=S(=O)(O)Oc1cc(O)cc(/C=C/c2ccc(O)cc2)c1" }, { "compound_id": 2128558, "pref_name": "TRODUSQUEMINE", "inchikey": "WUJVPODXELZABP-FWJXURDUSA-N", "inchi": "InChI=1S/C37H72N4O5S/c1-26(2)34(46-47(43,44)45)13-10-27(3)30-11-12-31-35-32(15-17-37(30,31)5)36(4)16-14-29(24-28(36)25-33(35)42)41-23-9-22-40-20-7-6-19-39-21-8-18-38/h26-35,39-42H,6-25,38H2,1-5H3,(H,43,44,45)/t27-,28-,29+,30-,31+,32+,33-,34-,35+,36+,37-/m1/s1", "smiles": "CC(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](NCCCNCCCCNCCCN)C[C@@H]1C[C@H]3O)OS(=O)(=O)O" }, { "compound_id": 2128343, "pref_name": "TALAMPANEL", "inchikey": "JACAAXNEHGBPOQ-LLVKDONJSA-N", "inchi": "InChI=1S/C19H19N3O3/c1-11-7-14-8-17-18(25-10-24-17)9-16(14)19(21-22(11)12(2)23)13-3-5-15(20)6-4-13/h3-6,8-9,11H,7,10,20H2,1-2H3/t11-/m1/s1", "smiles": "CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C[C@H]1C)OCO3" }, { "compound_id": 2137999, "pref_name": "2,3,5-TRIHYDROXYBENZOIC ACID", "inchikey": "JOELYYRJYYLNRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O5/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,8-10H,(H,11,12)", "smiles": "O=C(O)c1cc(O)cc(O)c1O" }, { "compound_id": 2127138, "pref_name": "LANIQUIDAR", "inchikey": "TULGGJGJQXESOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H36N4O3/c1-43-37(42)34-24-38-36-35(32-8-4-2-6-27(32)19-23-41(34)36)29-17-21-40(22-18-29)20-16-26-10-14-31(15-11-26)44-25-30-13-12-28-7-3-5-9-33(28)39-30/h2-15,24H,16-23,25H2,1H3", "smiles": "COC(=O)c1cnc2n1CCc1ccccc1C2=C1CCN(CCc2ccc(OCc3ccc4ccccc4n3)cc2)CC1" }, { "compound_id": 2138046, "pref_name": "(3R,3AS,4S,4AR,7R,8AR,9AR)-7-AMINO-4-((E)-2-(5-(3-FLUOROPHENYL)PYRIDIN-2-YL)VINYL)-3-METHYLDECAHYDRONAPHTHO[2,3-C]FURAN-1(3H)-ONE", "inchikey": "GTYWVNGLHQVHBJ-FRGGEYDCSA-N", "inchi": "InChI=1S/C26H29FN2O2/c1-15-25-23(22-9-6-20(28)12-18(22)13-24(25)26(30)31-15)10-8-21-7-5-17(14-29-21)16-3-2-4-19(27)11-16/h2-5,7-8,10-11,14-15,18,20,22-25H,6,9,12-13,28H2,1H3/b10-8+/t15-,18+,20-,22-,23+,24-,25+/m1/s1", "smiles": "C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@H](N)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12" }, { "compound_id": 2125109, "pref_name": "QUINETHAZONE", "inchikey": "AGMMTXLNIQSRCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12ClN3O3S/c1-2-9-13-7-4-6(11)8(18(12,16)17)3-5(7)10(15)14-9/h3-4,9,13H,2H2,1H3,(H,14,15)(H2,12,16,17)", "smiles": "CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1" }, { "compound_id": 2125024, "pref_name": "POSACONAZOLE", "inchikey": "RAGOYPUPXAKGKH-XAKZXMRKSA-N", "inchi": "InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27+,35-,37-/m0/s1", "smiles": "CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O" }, { "compound_id": 2125656, "pref_name": "ABBV-744", "inchikey": "OEDSFMUSNZDJFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H30FN3O4/c1-7-30-26(33)22-13-20-21(14-32(6)27(34)24(20)31-22)19-12-17(28(4,5)35)8-9-23(19)36-25-15(2)10-18(29)11-16(25)3/h8-14,31,35H,7H2,1-6H3,(H,30,33)", "smiles": "CCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1" }, { "compound_id": 2322294, "pref_name": "GSK-3179106", "inchikey": "IDXKJSSOUXWLDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21F4N3O4/c1-4-32-16-9-19(30)27-11-14(16)12-5-6-13(15(23)7-12)8-20(31)28-18-10-17(33-29-18)21(2,3)22(24,25)26/h5-7,9-11H,4,8H2,1-3H3,(H,27,30)(H,28,29,31)", "smiles": "CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cc(C(C)(C)C(F)(F)F)on2)c(F)c1" }, { "compound_id": 2321027, "pref_name": "L-THREONIC ACID", "inchikey": "JPIJQSOTBSSVTP-STHAYSLISA-N", "inchi": "InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1", "smiles": "O=C(O)[C@H](O)[C@@H](O)CO" }, { "compound_id": 2321747, "pref_name": "INDORAMIN", "inchikey": "JXZZEXZZKAWDSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N3O/c26-22(17-6-2-1-3-7-17)24-19-11-14-25(15-12-19)13-10-18-16-23-21-9-5-4-8-20(18)21/h1-9,16,19,23H,10-15H2,(H,24,26)", "smiles": "O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1" }, { "compound_id": 2321403, "pref_name": "D-LIMONENE", "inchikey": "XMGQYMWWDOXHJM-JTQLQIEISA-N", "inchi": "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1", "smiles": "C=C(C)[C@H]1CC=C(C)CC1" }, { "compound_id": 2320494, "pref_name": "1,1'-METHYLENEBIS(4-((HYDROXYIMINO)METHYL)-PYRIDINIUM)", "inchikey": "CMMIGIRGSXYBDN-UHFFFAOYSA-P", "inchi": "InChI=1S/C13H12N4O2/c18-14-9-12-1-5-16(6-2-12)11-17-7-3-13(4-8-17)10-15-19/h1-10H,11H2/p+2", "smiles": "O/N=C/c1cc[n+](C[n+]2ccc(/C=N/O)cc2)cc1" }, { "compound_id": 2324156, "pref_name": "OSIMERTINIB MESYLATE", "inchikey": "FUKSNUHSJBTCFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H33N7O2.CH4O3S/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24;1-5(2,3)4/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32);1H3,(H,2,3,4)", "smiles": "C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.CS(=O)(=O)O" }, { "compound_id": 2125025, "pref_name": "POTASSIUM ACETATE", "inchikey": "SCVFZCLFOSHCOH-UHFFFAOYSA-M", "inchi": "InChI=1S/C2H4O2.K/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1", "smiles": "CC(=O)[O-].[K+]" }, { "compound_id": 2324240, "pref_name": "FOSDENOPTERIN", "inchikey": "CZAKJJUNKNPTTO-AJFJRRQVSA-N", "inchi": "InChI=1S/C10H14N5O8P/c11-9-14-6-3(7(16)15-9)12-4-8(13-6)22-2-1-21-24(19,20)23-5(2)10(4,17)18/h2,4-5,8,12,17-18H,1H2,(H,19,20)(H4,11,13,14,15,16)/t2-,4-,5+,8-/m1/s1", "smiles": "Nc1nc2c(c(=O)[nH]1)N[C@@H]1[C@H](N2)O[C@@H]2COP(=O)(O)O[C@@H]2C1(O)O" }, { "compound_id": 2125731, "pref_name": "ALENDRONIC ACID", "inchikey": "OGSPWJRAVKPPFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)", "smiles": "NCCCC(O)(P(=O)(O)O)P(=O)(O)O" }, { "compound_id": 2131598, "pref_name": "IOFLUPANE I 123", "inchikey": "HXWLAJVUJSVENX-HFIFKADTSA-N", "inchi": "InChI=1S/C18H23FINO2/c1-23-18(22)17-15(12-3-5-13(20)6-4-12)11-14-7-8-16(17)21(14)10-2-9-19/h3-6,14-17H,2,7-11H2,1H3/t14-,15+,16+,17-/m0/s1/i20-4", "smiles": "COC(=O)[C@H]1[C@@H](c2ccc([123I])cc2)C[C@@H]2CC[C@H]1N2CCCF" }, { "compound_id": 2324208, "pref_name": "TEPRENONE", "inchikey": "HUCXKZBETONXFO-NJFMWZAGSA-N", "inchi": "InChI=1S/C23H38O/c1-19(2)11-7-12-20(3)13-8-14-21(4)15-9-16-22(5)17-10-18-23(6)24/h11,13,15,17H,7-10,12,14,16,18H2,1-6H3/b20-13+,21-15+,22-17+", "smiles": "CC(=O)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C" }, { "compound_id": 2324207, "pref_name": "ORE-1001", "inchikey": "NTCCRGGIJNDEAB-IRXDYDNUSA-N", "inchi": "InChI=1S/C19H23Cl2N3O4/c1-11(2)3-16(18(25)26)23-17(19(27)28)7-15-8-22-10-24(15)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,16-17,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28)/t16-,17-/m0/s1", "smiles": "CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(=O)O)C(=O)O" }, { "compound_id": 2124490, "pref_name": "LINACLOTIDE", "inchikey": "KXGCNMMJRFDFNR-WDRJZQOASA-N", "inchi": "InChI=1S/C59H79N15O21S6/c1-26-47(82)69-41-25-101-99-22-38-52(87)65-33(13-14-45(80)81)49(84)66-34(16-28-5-9-30(76)10-6-28)50(85)71-40(54(89)72-39(23-97-96-20-32(60)48(83)70-38)53(88)67-35(18-43(61)78)58(93)74-15-3-4-42(74)56(91)63-26)24-100-98-21-37(64-44(79)19-62-57(92)46(27(2)75)73-55(41)90)51(86)68-36(59(94)95)17-29-7-11-31(77)12-8-29/h5-12,26-27,32-42,46,75-77H,3-4,13-25,60H2,1-2H3,(H2,61,78)(H,62,92)(H,63,91)(H,64,79)(H,65,87)(H,66,84)(H,67,88)(H,68,86)(H,69,82)(H,70,83)(H,71,85)(H,72,89)(H,73,90)(H,80,81)(H,94,95)/t26-,27+,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,46-/m0/s1", "smiles": "C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](N)C(=O)N[C@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)CSSC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC3=O)C(=O)N2" }, { "compound_id": 2124655, "pref_name": "METOCLOPRAMIDE HYDROCHLORIDE", "inchikey": "RVFUNJWWXKCWNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22ClN3O2.ClH/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3;/h8-9H,4-7,16H2,1-3H3,(H,17,19);1H", "smiles": "CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC.Cl" }, { "compound_id": 2127330, "pref_name": "MERIMEPODIB", "inchikey": "JBPUGFODGPKTDW-SFHVURJKSA-N", "inchi": "InChI=1S/C23H24N4O6/c1-30-20-10-17(5-6-19(20)21-12-24-14-32-21)27-22(28)26-16-4-2-3-15(9-16)11-25-23(29)33-18-7-8-31-13-18/h2-6,9-10,12,14,18H,7-8,11,13H2,1H3,(H,25,29)(H2,26,27,28)/t18-/m0/s1", "smiles": "COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1" }, { "compound_id": 2124451, "pref_name": "LETERMOVIR", "inchikey": "FWYSMLBETOMXAG-QHCPKHFHSA-N", "inchi": "InChI=1S/C29H28F4N4O4/c1-40-20-6-3-5-19(16-20)35-11-13-36(14-12-35)28-34-27-21(7-4-8-22(27)30)23(17-26(38)39)37(28)24-15-18(29(31,32)33)9-10-25(24)41-2/h3-10,15-16,23H,11-14,17H2,1-2H3,(H,38,39)/t23-/m0/s1", "smiles": "COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1" }, { "compound_id": 2125620, "pref_name": "ZANAMIVIR", "inchikey": "ARAIBEBZBOPLMB-UFGQHTETSA-N", "inchi": "InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1", "smiles": "CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO" }, { "compound_id": 2126333, "pref_name": "CPI-0610", "inchikey": "GCWIQUVXWZWCLE-INIZCTEOSA-N", "inchi": "InChI=1S/C20H16ClN3O2/c1-11-18-14-4-2-3-5-15(14)19(12-6-8-13(21)9-7-12)23-16(10-17(22)25)20(18)26-24-11/h2-9,16H,10H2,1H3,(H2,22,25)/t16-/m0/s1", "smiles": "Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O" }, { "compound_id": 2321148, "pref_name": "ONATASERTIB", "inchikey": "UFKLYTOEMRFKAD-SHTZXODSSA-N", "inchi": "InChI=1S/C21H27N5O3/c1-21(2,28)17-9-4-13(10-22-17)16-11-23-19-20(25-16)26(18(27)12-24-19)14-5-7-15(29-3)8-6-14/h4,9-11,14-15,28H,5-8,12H2,1-3H3,(H,23,24)/t14-,15-", "smiles": "CO[C@H]1CC[C@H](N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1" }, { "compound_id": 2319858, "pref_name": "LETEPRINIM", "inchikey": "JMPOIZCOJJMTHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N5O4/c21-11(19-10-3-1-9(2-4-10)15(23)24)5-6-20-8-18-12-13(20)16-7-17-14(12)22/h1-4,7-8H,5-6H2,(H,19,21)(H,23,24)(H,16,17,22)", "smiles": "O=C(CCn1cnc2c(=O)[nH]cnc21)Nc1ccc(C(=O)O)cc1" }, { "compound_id": 2125632, "pref_name": "ZOLPIDEM TARTRATE", "inchikey": "VXRDAMSNTXUHFX-UHFFFAOYSA-N", "inchi": "InChI=1S/2C19H21N3O.C4H6O6/c2*1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19;5-1(3(7)8)2(6)4(9)10/h2*5-10,12H,11H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)", "smiles": "Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.O=C(O)C(O)C(O)C(=O)O" }, { "compound_id": 2124152, "pref_name": "HALOPERIDOL LACTATE", "inchikey": "BVUSNQJCSYDJJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23ClFNO2.C3H6O3/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16;1-2(4)3(5)6/h3-10,26H,1-2,11-15H2;2,4H,1H3,(H,5,6)", "smiles": "CC(O)C(=O)O.O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1" }, { "compound_id": 2137864, "pref_name": "PROMETHAZINE SULFOXIDE", "inchikey": "OWTCLFIFAFHQIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2OS/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)21(20)17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3", "smiles": "CC(CN1c2ccccc2[S+]([O-])c2ccccc21)N(C)C" }, { "compound_id": 2137612, "pref_name": "13,15-DIDEMETHYL TACROLIMUS (M-VII)", "inchikey": "WDXIEWFELKAMEX-BUYILAOESA-N", "inchi": "InChI=1S/C42H65NO12/c1-8-11-29-17-23(2)16-24(3)18-34(47)37(48)36-20-26(5)42(52,55-36)39(49)40(50)43-15-10-9-12-30(43)41(51)54-38(27(6)32(45)22-33(29)46)25(4)19-28-13-14-31(44)35(21-28)53-7/h8,17,19,24,26-32,34-38,44-45,47-48,52H,1,9-16,18,20-22H2,2-7H3/b23-17+,25-19+/t24-,26?,27+,28-,29+,30-,31+,32-,34-,35+,36?,37-,38+,42?/m0/s1", "smiles": "C=CC[C@@H]1/C=C(\\C)C[C@H](C)C[C@H](O)[C@H](O)C2CC(C)C(O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)C2)[C@H](C)[C@@H](O)CC1=O" }, { "compound_id": 2324504, "pref_name": "SOVATELITIDE", "inchikey": "DXPHNGAMYPPTBJ-TZMIJSMNSA-N", "inchi": "InChI=1S/C86H117N17O27/c1-11-44(7)71(84(127)100-63(86(129)130)35-50-39-88-54-21-17-16-20-53(50)54)103-85(128)72(45(8)12-2)102-82(125)62(38-69(114)115)98-78(121)57(32-42(3)4)96-80(123)60(36-51-40-87-41-89-51)95-73(116)46(9)91-77(120)58(33-48-18-14-13-15-19-48)97-79(122)59(34-49-22-24-52(104)25-23-49)99-83(126)70(43(5)6)101-74(117)47(10)90-75(118)55(26-29-65(106)107)93-76(119)56(27-30-66(108)109)94-81(124)61(37-68(112)113)92-64(105)28-31-67(110)111/h13-25,39-47,55-63,70-72,88,104H,11-12,26-38H2,1-10H3,(H,87,89)(H,90,118)(H,91,120)(H,92,105)(H,93,119)(H,94,124)(H,95,116)(H,96,123)(H,97,122)(H,98,121)(H,99,126)(H,100,127)(H,101,117)(H,102,125)(H,103,128)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,129,130)/t44-,45-,46-,47-,55-,56-,57-,58-,59-,60-,61-,62-,63-,70-,71-,72-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC" }, { "compound_id": 2319822, "pref_name": "FOSTEMSAVIR", "inchikey": "SWMDAPWAQQTBOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38)", "smiles": "COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O" }, { "compound_id": 2127631, "pref_name": "OPROZOMIB", "inchikey": "SWZXEVABPLUDIO-WSZYKNRRSA-N", "inchi": "InChI=1S/C25H32N4O7S/c1-15-26-11-20(37-15)24(33)29-19(13-35-4)23(32)28-18(12-34-3)22(31)27-17(21(30)25(2)14-36-25)10-16-8-6-5-7-9-16/h5-9,11,17-19H,10,12-14H2,1-4H3,(H,27,31)(H,28,32)(H,29,33)/t17-,18-,19-,25+/m0/s1", "smiles": "COC[C@H](NC(=O)c1cnc(C)s1)C(=O)N[C@@H](COC)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1" }, { "compound_id": 2123585, "pref_name": "DAPAGLIFLOZIN", "inchikey": "JVHXJTBJCFBINQ-ADAARDCZSA-N", "inchi": "InChI=1S/C21H25ClO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-21,23-26H,2,9,11H2,1H3/t17-,18-,19+,20-,21+/m1/s1", "smiles": "CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1" }, { "compound_id": 2125032, "pref_name": "POTASSIUM PERCHLORATE", "inchikey": "YLMGFJXSLBMXHK-UHFFFAOYSA-M", "inchi": "InChI=1S/ClHO4.K/c2-1(3,4)5;/h(H,2,3,4,5);/q;+1/p-1", "smiles": "[K+].[O-][Cl+3]([O-])([O-])[O-]" }, { "compound_id": 2323817, "pref_name": "RAMIPRIL", "inchikey": "HDACQVRGBOVJII-JBDAPHQKSA-N", "inchi": "InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/t15-,17-,18-,19-,20-/m0/s1", "smiles": "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21" }, { "compound_id": 2123464, "pref_name": "CIMETIDINE HYDROCHLORIDE", "inchikey": "QJHCNBWLPSXHBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N6S.ClH/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11;/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14);1H", "smiles": "CN/C(=N\\CCSCc1nc[nH]c1C)NC#N.Cl" }, { "compound_id": 2128675, "pref_name": "VINPOCETINE", "inchikey": "DDNCQMVWWZOMLN-IRLDBZIGSA-N", "inchi": "InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/t20-,22+/m1/s1", "smiles": "CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32" }, { "compound_id": 2324774, "pref_name": "DPOC-4088", "inchikey": "AATHXZYXWMKUFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16ClF3N6O2/c20-15-9-27-17(28-11-19(22,23)14-5-1-2-6-25-14)18(31)29(15)10-16(30)26-8-13-12(21)4-3-7-24-13/h1-7,9H,8,10-11H2,(H,26,30)(H,27,28)", "smiles": "O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ncccc1F" }, { "compound_id": 2320113, "pref_name": "PLX-51107", "inchikey": "AMSUHYUVOVCWTP-INIZCTEOSA-N", "inchi": "InChI=1S/C26H22N4O3/c1-15-24(17(3)33-29-15)20-12-23-25(28-13-20)21(18-7-9-19(10-8-18)26(31)32)14-30(23)16(2)22-6-4-5-11-27-22/h4-14,16H,1-3H3,(H,31,32)/t16-/m0/s1", "smiles": "Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn([C@@H](C)c3ccccn3)c2c1" }, { "compound_id": 2126489, "pref_name": "DISOPYRAMIDE", "inchikey": "UVTNFZQICZKOEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25)", "smiles": "CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C" }, { "compound_id": 2126175, "pref_name": "CEDIRANIB", "inchikey": "XXJWYDDUDKYVKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H27FN4O3/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30/h6-7,12-15,29H,3-5,8-11H2,1-2H3", "smiles": "COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1" }, { "compound_id": 2320931, "pref_name": "SCH-900271", "inchikey": "ARJKMWXLIHZLQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O4/c1-14(5-6-14)4-2-3-8-7-9(17)20-12-10(8)11(18)15-13(19)16-12/h7H,2-6H2,1H3,(H2,15,16,18,19)", "smiles": "CC1(CCCc2cc(=O)oc3[nH]c(=O)[nH]c(=O)c23)CC1" }, { "compound_id": 2125549, "pref_name": "TROMETHAMINE", "inchikey": "LENZDBCJOHFCAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2", "smiles": "NC(CO)(CO)CO" }, { "compound_id": 2124825, "pref_name": "OLSALAZINE SODIUM", "inchikey": "ZJEFYLVGGFISGT-VRZXRVJBSA-L", "inchi": "InChI=1S/C14H10N2O6.2Na/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22;;/h1-6,17-18H,(H,19,20)(H,21,22);;/q;2*+1/p-2/b16-15+;;", "smiles": "O=C([O-])c1cc(/N=N/c2ccc(O)c(C(=O)[O-])c2)ccc1O.[Na+].[Na+]" }, { "compound_id": 2123171, "pref_name": "BENZYL ALCOHOL", "inchikey": "WVDDGKGOMKODPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2", "smiles": "OCc1ccccc1" }, { "compound_id": 2126711, "pref_name": "FEZOLINETANT", "inchikey": "PPSNFPASKFYPMN-SECBINFHSA-N", "inchi": "InChI=1S/C16H15FN6OS/c1-9-13-19-20-14(15-18-10(2)21-25-15)23(13)8-7-22(9)16(24)11-3-5-12(17)6-4-11/h3-6,9H,7-8H2,1-2H3/t9-/m1/s1", "smiles": "Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)n1" }, { "compound_id": 2128165, "pref_name": "SELTOREXANT", "inchikey": "SQOCEMCKYDVLMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29/h3-8,15-16H,9-12H2,1-2H3", "smiles": "Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1" }, { "compound_id": 2324110, "pref_name": "PSI-352938", "inchikey": "PVRFQJIRERYGTQ-UYISCHNFSA-N", "inchi": "InChI=1S/C16H23FN5O6P/c1-5-24-13-10-12(20-15(18)21-13)22(7-19-10)14-16(4,17)11-9(26-14)6-25-29(23,28-11)27-8(2)3/h7-9,11,14H,5-6H2,1-4H3,(H2,18,20,21)/t9-,11-,14-,16-,29?/m1/s1", "smiles": "CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(OC(C)C)O[C@H]2[C@@]1(C)F" }, { "compound_id": 2131570, "pref_name": "OCTANOIC ACID", "inchikey": "WWZKQHOCKIZLMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)", "smiles": "CCCCCCCC(=O)O" }, { "compound_id": 2320712, "pref_name": "REGRELOR", "inchikey": "NXHAXEBZOXCDKD-XIXRRVGJSA-N", "inchi": "InChI=1S/C22H25N6O8P/c1-2-23-22(29)27-19-16-20(25-11-24-19)28(12-26-16)21-18-17(14(34-21)10-33-37(30,31)32)35-15(36-18)9-8-13-6-4-3-5-7-13/h3-9,11-12,14-15,17-18,21H,2,10H2,1H3,(H2,30,31,32)(H2,23,24,25,27,29)/b9-8+/t14-,15+,17-,18-,21-/m1/s1", "smiles": "CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21" }, { "compound_id": 2323695, "pref_name": "IRBESARTAN", "inchikey": "YOSHYTLCDANDAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)", "smiles": "CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1" }, { "compound_id": 2125329, "pref_name": "SULFASALAZINE", "inchikey": "NCEXYHBECQHGNR-QZQOTICOSA-N", "inchi": "InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)/b21-20+", "smiles": "O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O" }, { "compound_id": 2122943, "pref_name": "AMBRISENTAN", "inchikey": "OUJTZYPIHDYQMC-LJQANCHMSA-N", "inchi": "InChI=1S/C22H22N2O4/c1-15-14-16(2)24-21(23-15)28-19(20(25)26)22(27-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1", "smiles": "COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O" }, { "compound_id": 2138291, "pref_name": "17BETA-HYDROXY-3-KETO-17ALPHA-METHYL-5ALPHA-ANDROSTONE-2-CARBOXYLIC ACID (A)", "inchikey": "OUOPIDHLKVJXSK-PFYHNXQOSA-N", "inchi": "InChI=1S/C21H32O4/c1-19-11-14(18(23)24)17(22)10-12(19)4-5-13-15(19)6-8-20(2)16(13)7-9-21(20,3)25/h12-16,25H,4-11H2,1-3H3,(H,23,24)/t12-,13+,14?,15-,16-,19-,20-,21-/m0/s1", "smiles": "C[C@]12CC(C(=O)O)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O" }, { "compound_id": 2320579, "pref_name": "CORTICORELIN ACETATE", "inchikey": "GBONBLHJMVUBSJ-FAUHKOHMSA-N", "inchi": "InChI=1S/C208H344N60O63S2/c1-30-106(20)161(165(215)291)263-202(328)163(108(22)32-3)264-184(310)129(58-67-157(285)286)243-182(308)131(70-78-333-29)246-187(313)134(80-99(6)7)250-176(302)118(45-36-37-71-209)237-174(300)120(47-39-73-225-207(218)219)239-194(320)143(89-152(214)276)256-197(323)145(94-270)260-193(319)141(87-115-91-222-96-227-115)248-169(295)112(26)230-172(298)122(51-60-149(211)273)240-177(303)123(52-61-150(212)274)234-168(294)111(25)232-185(311)133(79-98(4)5)249-181(307)124(53-62-151(213)275)241-178(304)125(54-63-153(277)278)235-167(293)110(24)229-171(297)119(46-38-72-224-206(216)217)233-166(292)109(23)231-173(299)130(69-77-332-28)245-179(305)127(56-65-155(281)282)244-188(314)138(84-103(14)15)258-200(326)160(105(18)19)262-183(309)128(57-66-156(283)284)242-175(301)121(48-40-74-226-208(220)221)238-186(312)135(81-100(8)9)251-189(315)136(82-101(10)11)252-192(318)142(88-116-92-223-97-228-116)255-191(317)140(86-114-43-34-33-35-44-114)259-203(329)164(113(27)272)266-196(322)139(85-104(16)17)253-195(321)144(90-159(289)290)257-190(316)137(83-102(12)13)254-198(324)146(95-271)261-201(327)162(107(21)31-2)265-199(325)147-49-41-75-267(147)205(331)148-50-42-76-268(148)204(330)132(59-68-158(287)288)247-180(306)126(55-64-154(279)280)236-170(296)117(210)93-269/h33-35,43-44,91-92,96-113,117-148,160-164,269-272H,30-32,36-42,45-90,93-95,209-210H2,1-29H3,(H2,211,273)(H2,212,274)(H2,213,275)(H2,214,276)(H2,215,291)(H,222,227)(H,223,228)(H,229,297)(H,230,298)(H,231,299)(H,232,311)(H,233,292)(H,234,294)(H,235,293)(H,236,296)(H,237,300)(H,238,312)(H,239,320)(H,240,303)(H,241,304)(H,242,301)(H,243,308)(H,244,314)(H,245,305)(H,246,313)(H,247,306)(H,248,295)(H,249,307)(H,250,302)(H,251,315)(H,252,318)(H,253,321)(H,254,324)(H,255,317)(H,256,323)(H,257,316)(H,258,326)(H,259,329)(H,260,319)(H,261,327)(H,262,309)(H,263,328)(H,264,310)(H,265,325)(H,266,322)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H,287,288)(H,289,290)(H4,216,217,224)(H4,218,219,225)(H4,220,221,226)/t106-,107-,108-,109-,110-,111-,112-,113+,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,160-,161-,162-,163-,164-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CO)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(N)=O" }, { "compound_id": 2324555, "pref_name": "LARSUCOSTEROL", "inchikey": "PIUZYOCNZPYXOA-ZHHJOTBYSA-N", "inchi": "InChI=1S/C27H46O5S/c1-18(7-6-14-25(2,3)28)22-10-11-23-21-9-8-19-17-20(32-33(29,30)31)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28H,6-7,9-17H2,1-5H3,(H,29,30,31)/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1", "smiles": "C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C" }, { "compound_id": 2321623, "pref_name": "SODIUM CHOLATE", "inchikey": "IDTKYULNNHHWBS-OQOFIJTASA-M", "inchi": "InChI=1S/C25H42O5.Na/c1-14(5-8-22(29)30)17-6-7-18-24(17,3)21(28)13-19-23(2)10-9-16(26)11-15(23)12-20(27)25(18,19)4;/h14-21,26-28H,5-13H2,1-4H3,(H,29,30);/q;+1/p-1/t14-,15+,16-,17-,18-,19-,20-,21+,23+,24-,25+;/m1./s1", "smiles": "C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@@H]1[C@@]3(C)CC[C@@H](O)C[C@H]3C[C@@H](O)[C@]12C.[Na+]" }, { "compound_id": 2324509, "pref_name": "LUXEPTINIB", "inchikey": "MWHHJYUHCZWSLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H17F4N5O2/c1-11-9-30-23(32-11)16-5-4-14(17-10-31-24(35)21(16)17)15-3-2-13(8-18(15)27)33-25(36)34-22-19(28)6-12(26)7-20(22)29/h2-9H,10H2,1H3,(H,30,32)(H,31,35)(H2,33,34,36)", "smiles": "Cc1c[nH]c(-c2ccc(-c3ccc(NC(=O)Nc4c(F)cc(F)cc4F)cc3F)c3c2C(=O)NC3)n1" }, { "compound_id": 2319985, "pref_name": "FRAMYCETIN", "inchikey": "PGBHMTALBVVCIT-VCIWKGPPSA-N", "inchi": "InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1", "smiles": "NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O" }, { "compound_id": 2124630, "pref_name": "METHOXSALEN", "inchikey": "QXKHYNVANLEOEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3", "smiles": "COc1c2occc2cc2ccc(=O)oc12" }, { "compound_id": 2130501, "pref_name": "NORELGESTROMIN", "inchikey": "ISHXLNHNDMZNMC-VTKCIJPMSA-N", "inchi": "InChI=1S/C21H29NO2/c1-3-20-11-9-17-16-8-6-15(22-24)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23-24H,3,5-12H2,1H3/b22-15+/t16-,17+,18+,19-,20-,21-/m0/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC" }, { "compound_id": 2123988, "pref_name": "FIDAXOMICIN", "inchikey": "ZVGNESXIJDCBKN-UUEYKCAUSA-N", "inchi": "InChI=1S/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)42(61)44(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)43(30)70-50-41(60)40(59)46(52(10,11)72-50)71-47(62)24(3)4/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3/b16-15+,25-19+,26-22+,27-21+,31-17+/t28-,29-,30+,33+,34+,40-,41+,42+,43+,44-,45+,46+,50-,51-/m1/s1", "smiles": "CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\\C=C\\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C" }, { "compound_id": 2124816, "pref_name": "OLANZAPINE", "inchikey": "KVWDHTXUZHCGIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3", "smiles": "Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1" }, { "compound_id": 2138107, "pref_name": "6-THIOXANTHINE", "inchikey": "RJOXFJDOUQJOMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4N4OS/c10-5-8-3-2(4(11)9-5)6-1-7-3/h1H,(H3,6,7,8,9,10,11)", "smiles": "O=c1[nH]c(=S)c2nc[nH]c2[nH]1" }, { "compound_id": 2320877, "pref_name": "SERTACONAZOLE", "inchikey": "JLGKQTAYUIMGRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2", "smiles": "Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1" }, { "compound_id": 2128507, "pref_name": "TOSEDOSTAT", "inchikey": "FWFGIHPGRQZWIW-SQNIBIBYSA-N", "inchi": "InChI=1S/C21H30N2O6/c1-13(2)12-16(18(24)20(26)23-28)19(25)22-17(14-8-4-3-5-9-14)21(27)29-15-10-6-7-11-15/h3-5,8-9,13,15-18,24,28H,6-7,10-12H2,1-2H3,(H,22,25)(H,23,26)/t16-,17+,18+/m1/s1", "smiles": "CC(C)C[C@@H](C(=O)N[C@H](C(=O)OC1CCCC1)c1ccccc1)[C@H](O)C(=O)NO" }, { "compound_id": 2127704, "pref_name": "PATIDEGIB", "inchikey": "HZLFFNCLTRVYJG-WWGOJCOQSA-N", "inchi": "InChI=1S/C29H48N2O3S/c1-17-12-26-27(30-16-17)19(3)29(34-26)11-9-22-23-7-6-20-13-21(31-35(5,32)33)8-10-28(20,4)25(23)14-24(22)18(2)15-29/h17,19-23,25-27,30-31H,6-16H2,1-5H3/t17-,19+,20+,21+,22-,23-,25-,26+,27-,28-,29-/m0/s1", "smiles": "CC1=C2C[C@H]3[C@@H](CC[C@@H]4C[C@H](NS(C)(=O)=O)CC[C@]34C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C" }, { "compound_id": 2320255, "pref_name": "DP001", "inchikey": "UHMPCVGLSKFXHR-NAQZCRMNSA-N", "inchi": "InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)22-12-13-23-21(9-7-15-27(22,23)5)11-10-20-16-24(28)19(2)25(29)17-20/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b21-11+/t18-,22+,23-,24+,25+,27+/m0/s1", "smiles": "C=C1[C@H](O)CC(=C/C=C2\\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CCCC(C)(C)O)C[C@H]1O" }, { "compound_id": 2321036, "pref_name": "ARBUTAMINE", "inchikey": "IIRWWTKISYTTBL-SFHVURJKSA-N", "inchi": "InChI=1S/C18H23NO4/c20-15-7-4-13(5-8-15)3-1-2-10-19-12-18(23)14-6-9-16(21)17(22)11-14/h4-9,11,18-23H,1-3,10,12H2/t18-/m0/s1", "smiles": "Oc1ccc(CCCCNC[C@H](O)c2ccc(O)c(O)c2)cc1" }, { "compound_id": 2319913, "pref_name": "MLN-2480", "inchikey": "VWMJHAFYPMOMGF-ZCFIWIBFSA-N", "inchi": "InChI=1S/C17H12Cl2F3N7O2S/c1-6(28-15(31)12-11(19)13(23)27-5-26-12)16-25-4-9(32-16)14(30)29-10-2-7(17(20,21)22)8(18)3-24-10/h2-6H,1H3,(H,28,31)(H2,23,26,27)(H,24,29,30)/t6-/m1/s1", "smiles": "C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1" }, { "compound_id": 2126247, "pref_name": "CICLETANINE", "inchikey": "CVKNDPRBJVBDSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12ClNO2/c1-8-13(17)12-7-18-14(11(12)6-16-8)9-2-4-10(15)5-3-9/h2-6,14,17H,7H2,1H3", "smiles": "Cc1ncc2c(c1O)COC2c1ccc(Cl)cc1" }, { "compound_id": 2322336, "pref_name": "D-FLUOROMETHYLTYROSINE F-18", "inchikey": "GEBHVOHKNWLITQ-DEVVULMSSA-N", "inchi": "InChI=1S/C10H12FNO3/c11-6-15-8-3-1-7(2-4-8)5-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m1/s1/i11-1", "smiles": "N[C@H](Cc1ccc(OC[18F])cc1)C(=O)O" }, { "compound_id": 2319193, "pref_name": "MK-3168", "inchikey": "WRBFPGYDKJBYBI-SJORKVTESA-N", "inchi": "InChI=1S/C21H21ClN4OS/c1-25(2)20(27)17-10-16(17)13-4-6-14(7-5-13)19-21(26(3)12-24-19)28-18-9-8-15(22)11-23-18/h4-9,11-12,16-17H,10H2,1-3H3/t16-,17+/m1/s1", "smiles": "CN(C)C(=O)[C@H]1C[C@@H]1c1ccc(-c2ncn(C)c2Sc2ccc(Cl)cn2)cc1" }, { "compound_id": 2138366, "pref_name": "THIORIDAZINE-5-SULFONE", "inchikey": "YVKXVUABTJSMKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N2O2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)27(24,25)21-11-10-17(26-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3", "smiles": "CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2(=O)=O" }, { "compound_id": 2128316, "pref_name": "T-62", "inchikey": "OTZVBZFYMFTYKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14ClNOS/c16-10-7-5-9(6-8-10)14(18)13-11-3-1-2-4-12(11)19-15(13)17/h5-8H,1-4,17H2", "smiles": "Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCCC2" }, { "compound_id": 2324067, "pref_name": "ENSIFENTRINE", "inchikey": "CSOBIBXVIYAXFM-BYNJWEBRSA-N", "inchi": "InChI=1S/C26H31N5O4/c1-15-10-16(2)24(17(3)11-15)29-23-14-20-19-13-22(35-5)21(34-4)12-18(19)6-8-30(20)26(33)31(23)9-7-28-25(27)32/h10-14H,6-9H2,1-5H3,(H3,27,28,32)/b29-23+", "smiles": "COc1cc2c(cc1OC)-c1c/c(=N\\c3c(C)cc(C)cc3C)n(CCNC(N)=O)c(=O)n1CC2" }, { "compound_id": 2123307, "pref_name": "CANAGLIFLOZIN", "inchikey": "XTNGUQKDFGDXSJ-ZXGKGEBGSA-N", "inchi": "InChI=1S/C24H25FO5S/c1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14/h2-10,19,21-24,26-29H,11-12H2,1H3/t19-,21-,22+,23-,24+/m1/s1", "smiles": "Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1" }, { "compound_id": 2321941, "pref_name": "DAROTROPIUM BROMIDE", "inchikey": "CWRNUVNMUYSOFQ-ABHLOGGPSA-M", "inchi": "InChI=1S/C24H29N2.BrH/c1-26(2)22-13-14-23(26)16-19(15-22)17-24(18-25,20-9-5-3-6-10-20)21-11-7-4-8-12-21;/h3-12,19,22-23H,13-17H2,1-2H3;1H/q+1;/p-1/t19-,22-,23+;", "smiles": "C[N+]1(C)[C@H]2CC[C@@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]" }, { "compound_id": 2126108, "pref_name": "CAFFEINE", "inchikey": "RYYVLZVUVIJVGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3", "smiles": "Cn1c(=O)c2c(ncn2C)n(C)c1=O" }, { "compound_id": 2324106, "pref_name": "CESIUM CS-131", "inchikey": "TVFDJXOCXUVLDH-YPZZEJLDSA-N", "inchi": "InChI=1S/Cs/i1-2", "smiles": "[131Cs]" }, { "compound_id": 2320574, "pref_name": "ANAGESTONE ACETATE", "inchikey": "KDLNOQQQEBKBQM-HDFGVWRLSA-N", "inchi": "InChI=1S/C24H36O3/c1-15-14-18-20(22(4)11-7-6-8-19(15)22)9-12-23(5)21(18)10-13-24(23,16(2)25)27-17(3)26/h8,15,18,20-21H,6-7,9-14H2,1-5H3/t15-,18+,20-,21?,22-,23-,24-/m0/s1", "smiles": "CC(=O)O[C@]1(C(C)=O)CCC2[C@@H]3C[C@H](C)C4=CCCC[C@]4(C)[C@H]3CC[C@@]21C" }, { "compound_id": 2127382, "pref_name": "MITAPIVAT SULFATE", "inchikey": "DMRIPASJCJRBMV-UHFFFAOYSA-N", "inchi": "InChI=1S/2C24H26N4O3S.H2O4S.3H2O/c2*29-24(28-15-13-27(14-16-28)17-18-6-7-18)20-8-10-21(11-9-20)26-32(30,31)22-5-1-3-19-4-2-12-25-23(19)22;1-5(2,3)4;;;/h2*1-5,8-12,18,26H,6-7,13-17H2;(H2,1,2,3,4);3*1H2", "smiles": "O.O.O.O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1.O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1.O=S(=O)(O)O" }, { "compound_id": 2125598, "pref_name": "VIGABATRIN", "inchikey": "PJDFLNIOAUIZSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)", "smiles": "C=CC(N)CCC(=O)O" }, { "compound_id": 2319328, "pref_name": "FUTIBATINIB", "inchikey": "KEIPNCCJPRMIAX-HNNXBMFYSA-N", "inchi": "InChI=1S/C22H22N6O3/c1-4-19(29)27-8-7-15(12-27)28-22-20(21(23)24-13-25-22)18(26-28)6-5-14-9-16(30-2)11-17(10-14)31-3/h4,9-11,13,15H,1,7-8,12H2,2-3H3,(H2,23,24,25)/t15-/m0/s1", "smiles": "C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1" }, { "compound_id": 2126756, "pref_name": "FLUVASTATIN", "inchikey": "FJLGEFLZQAZZCD-VAWYXSNFSA-N", "inchi": "InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+", "smiles": "CC(C)n1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21" }, { "compound_id": 2129013, "pref_name": "ARTICAINE HYDROCHLORIDE", "inchikey": "GDWDBGSWGNEMGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20N2O3S.ClH/c1-5-6-14-9(3)12(16)15-10-8(2)7-19-11(10)13(17)18-4;/h7,9,14H,5-6H2,1-4H3,(H,15,16);1H", "smiles": "CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC.Cl" }, { "compound_id": 2320939, "pref_name": "UCN-01", "inchikey": "PBCZSGKMGDDXIJ-KRUBCLEUSA-N", "inchi": "InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27+,28+/m1/s1", "smiles": "CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O" }, { "compound_id": 2319710, "pref_name": "EUCALYPTOL", "inchikey": "WEEGYLXZBRQIMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3", "smiles": "CC12CCC(CC1)C(C)(C)O2" }, { "compound_id": 2318789, "pref_name": "CEFTOLOZANE SULFATE", "inchikey": "UJDQGRLTPBVSFN-TVNHLQOTSA-N", "inchi": "InChI=1S/C23H30N12O8S2.H2O4S/c1-23(2,20(40)41)43-31-11(15-30-21(26)45-32-15)16(36)29-12-17(37)35-13(19(38)39)9(8-44-18(12)35)6-34-7-10(14(25)33(34)3)28-22(42)27-5-4-24;1-5(2,3)4/h7,12,18,25H,4-6,8,24H2,1-3H3,(H7,26,27,28,29,30,32,36,38,39,40,41,42);(H2,1,2,3,4)/b31-11-;/t12-,18-;/m1./s1", "smiles": "Cn1c(N)c(NC(=O)NCCN)c[n+]1CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\\OC(C)(C)C(=O)[O-])c3nsc(N)n3)[C@H]2SC1.O=S(=O)(O)O" }, { "compound_id": 2322346, "pref_name": "PYRILAMINE", "inchikey": "YECBIJXISLIIDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3", "smiles": "COc1ccc(CN(CCN(C)C)c2ccccn2)cc1" }, { "compound_id": 2138122, "pref_name": "ESTER GLUCURONIDE COJUGATE METABOLITE", "inchikey": "HDNSISKAKJZJPR-NAHJCDBISA-N", "inchi": "InChI=1S/C19H16F2O9/c20-8-2-3-9(11(21)6-8)7-1-4-12(22)10(5-7)18(28)30-19-15(25)13(23)14(24)16(29-19)17(26)27/h1-6,13-16,19,22-25H,(H,26,27)/t13-,14-,15+,16-,19-/m0/s1", "smiles": "O=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1cc(-c2ccc(F)cc2F)ccc1O" }, { "compound_id": 2125580, "pref_name": "VANDETANIB", "inchikey": "UHTHHESEBZOYNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27)", "smiles": "COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1" }, { "compound_id": 2124833, "pref_name": "OMEGA-3-CARBOXYLIC ACIDS", "inchikey": "QIQSYARFOIKJJR-LUTWCBITSA-N", "inchi": "InChI=1S/2C22H34O2.C22H32O2.C21H32O2.C20H32O2.C20H30O2.C18H32O2.2C18H30O2/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-21H2,1H3,(H,23,24);3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24);3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24);3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-20H2,1H3,(H,22,23);3-4,6-7,9-10,12-13H,2,5,8,11,14-19H2,1H3,(H,21,22);3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22);6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20);3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-,16-15-,19-18-;4-3-,7-6-,10-9-,13-12-,16-15-;4-3-,7-6-,10-9-,13-12-,16-15-,19-18-;4-3-,7-6-,10-9-,13-12-,16-15-;4-3-,7-6-,10-9-,13-12-;4-3-,7-6-,10-9-,13-12-,16-15-;7-6-,10-9-;7-6-,10-9-,13-12-;4-3-,7-6-,10-9-", "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O.CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O.CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=O)O.CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)O.CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)O.CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O.CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O.CCCCC/C=C\\C/C=C\\C/C=C\\CCCCC(=O)O.CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O" }, { "compound_id": 2128694, "pref_name": "VOROLANIB", "inchikey": "KMIOJWCYOHBUJS-HAKPAVFJSA-N", "inchi": "InChI=1S/C23H26FN5O3/c1-12-19(10-17-16-9-14(24)5-6-18(16)27-21(17)30)25-13(2)20(12)22(31)26-15-7-8-29(11-15)23(32)28(3)4/h5-6,9-10,15,25H,7-8,11H2,1-4H3,(H,26,31)(H,27,30)/b17-10-/t15-/m0/s1", "smiles": "Cc1[nH]c(/C=C2\\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)N[C@H]1CCN(C(=O)N(C)C)C1" }, { "compound_id": 2128703, "pref_name": "WARFARIN", "inchikey": "PJVWKTKQMONHTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3", "smiles": "CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O" }, { "compound_id": 2125173, "pref_name": "RIVASTIGMINE", "inchikey": "XSVMFMHYUFZWBK-NSHDSACASA-N", "inchi": "InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1", "smiles": "CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1" }, { "compound_id": 2125665, "pref_name": "ABT-072", "inchikey": "XMZSTQYSBYEENY-RMKNXTFCSA-N", "inchi": "InChI=1S/C24H27N3O5S/c1-24(2,3)20-15-19(27-13-12-21(28)25-23(27)29)14-17(22(20)32-4)9-6-16-7-10-18(11-8-16)26-33(5,30)31/h6-15,26H,1-5H3,(H,25,28,29)/b9-6+", "smiles": "COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C" }, { "compound_id": 2122934, "pref_name": "ALPRAZOLAM", "inchikey": "VREFGVBLTWBCJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3", "smiles": "Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2" }, { "compound_id": 2124092, "pref_name": "GEFITINIB", "inchikey": "XGALLCVXEZPNRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)", "smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1" }, { "compound_id": 2319940, "pref_name": "DOMIPHEN", "inchikey": "YXUPZGKORWTXID-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H40NO/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3/q+1", "smiles": "CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1" }, { "compound_id": 2320937, "pref_name": "PHENETHICILLIN POTASSIUM", "inchikey": "ORMNNUPLFAPCFD-DVLYDCSHSA-M", "inchi": "InChI=1S/C17H20N2O5S.K/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19;/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23);/q;+1/p-1/t9?,11-,12+,15-;/m1./s1", "smiles": "CC(Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12.[K+]" }, { "compound_id": 2127801, "pref_name": "PF-06821497", "inchikey": "RXCVUHMIWHRLDF-HXUWFJFHSA-N", "inchi": "InChI=1S/C22H24Cl2N2O5/c1-11-6-17(29-2)15(21(27)25-11)8-26-5-4-13-16(23)7-14(19(24)18(13)22(26)28)20(30-3)12-9-31-10-12/h6-7,12,20H,4-5,8-10H2,1-3H3,(H,25,27)/t20-/m1/s1", "smiles": "COc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)cc([C@H](OC)C3COC3)c(Cl)c2C1=O" }, { "compound_id": 2125949, "pref_name": "BENZBROMARONE", "inchikey": "WHQCHUCQKNIQEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3", "smiles": "CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1" }, { "compound_id": 2123855, "pref_name": "ERDAFITINIB", "inchikey": "OLAHOMJCDNXHFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H30N6O2/c1-17(2)26-8-9-31(20-10-21(32-4)13-22(11-20)33-5)19-6-7-23-24(12-19)29-25(15-27-23)18-14-28-30(3)16-18/h6-7,10-17,26H,8-9H2,1-5H3", "smiles": "COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1" }, { "compound_id": 2125812, "pref_name": "ANTROQUINONOL", "inchikey": "LJTSIMVOOOLKOL-FNRDIUJOSA-N", "inchi": "InChI=1S/C24H38O4/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-20-19(5)21(25)23(27-6)24(28-7)22(20)26/h10,12,14,19-20,22,26H,8-9,11,13,15H2,1-7H3/b17-12+,18-14+/t19-,20-,22-/m1/s1", "smiles": "COC1=C(OC)[C@H](O)[C@H](C/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@@H](C)C1=O" }, { "compound_id": 2126254, "pref_name": "CIMETROPIUM BROMIDE", "inchikey": "WDURTRGFUGAJHA-GSWUYBTGSA-M", "inchi": "InChI=1S/C21H28NO4.BrH/c1-22(11-13-7-8-13)17-9-15(10-18(22)20-19(17)26-20)25-21(24)16(12-23)14-5-3-2-4-6-14;/h2-6,13,15-20,23H,7-12H2,1H3;1H/q+1;/p-1/t15-,16-,17-,18+,19-,20+,22?;/m1./s1", "smiles": "C[N+]1(CC2CC2)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21.[Br-]" }, { "compound_id": 2123360, "pref_name": "CEFOXITIN SODIUM", "inchikey": "GNWUOVJNSFPWDD-XMZRARIVSA-M", "inchi": "InChI=1S/C16H17N3O7S2.Na/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19;/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22);/q;+1/p-1/t14-,16+;/m1./s1", "smiles": "CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@@H]21.[Na+]" }, { "compound_id": 2127974, "pref_name": "QUINAPRIL", "inchikey": "JSDRRTOADPPCHY-HSQYWUDLSA-N", "inchi": "InChI=1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/t17-,21-,22-/m0/s1", "smiles": "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O" }, { "compound_id": 2129084, "pref_name": "AZD1305", "inchikey": "BLLNYXOLLAVTRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H31FN4O4/c1-22(2,3)31-21(28)25-6-7-26-12-17-14-27(15-18(13-26)30-17)8-9-29-20-5-4-16(11-24)10-19(20)23/h4-5,10,17-18H,6-9,12-15H2,1-3H3,(H,25,28)", "smiles": "CC(C)(C)OC(=O)NCCN1CC2CN(CCOc3ccc(C#N)cc3F)CC(C1)O2" }, { "compound_id": 2133294, "pref_name": "QAV680", "inchikey": "YOPFAMROKXHVCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N2O4S/c1-12-16(10-17(21)22)15-4-3-9-19-18(15)20(12)11-13-5-7-14(8-6-13)25(2,23)24/h3-9H,10-11H2,1-2H3,(H,21,22)", "smiles": "Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(S(C)(=O)=O)cc1" }, { "compound_id": 2138053, "pref_name": "10-HYDROXYNORTRIPTYLINE", "inchikey": "VAGXZGJKNUNLHK-WJDWOHSUSA-N", "inchi": "InChI=1S/C19H21NO/c1-20-12-6-11-16-15-8-3-2-7-14(15)13-19(21)18-10-5-4-9-17(16)18/h2-5,7-11,19-21H,6,12-13H2,1H3/b16-11-", "smiles": "CNCC/C=C1/c2ccccc2CC(O)c2ccccc21" }, { "compound_id": 2319450, "pref_name": "FASORACETAM", "inchikey": "GOWRRBABHQUJMX-MRVPVSSYSA-N", "inchi": "InChI=1S/C10H16N2O2/c13-9-5-4-8(11-9)10(14)12-6-2-1-3-7-12/h8H,1-7H2,(H,11,13)/t8-/m1/s1", "smiles": "O=C1CC[C@H](C(=O)N2CCCCC2)N1" }, { "compound_id": 2323661, "pref_name": "GSK-923295A", "inchikey": "WHMXDBPHBVLYRC-OFVILXPXSA-N", "inchi": "InChI=1S/C32H38ClN5O4/c1-20(2)42-29-13-12-24(16-27(29)33)32(41)35-25(17-34-30(40)19-37(4)5)15-22-8-10-23(11-9-22)28-18-38-14-6-7-26(21(3)39)31(38)36-28/h6-14,16,18,20-21,25,39H,15,17,19H2,1-5H3,(H,34,40)(H,35,41)/t21-,25-/m0/s1", "smiles": "CC(C)Oc1ccc(C(=O)N[C@H](CNC(=O)CN(C)C)Cc2ccc(-c3cn4cccc([C@H](C)O)c4n3)cc2)cc1Cl" }, { "compound_id": 2321564, "pref_name": "METABROMSALAN", "inchikey": "YALKQBRWLMDVSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9Br2NO2/c14-8-6-10(12(17)11(15)7-8)13(18)16-9-4-2-1-3-5-9/h1-7,17H,(H,16,18)", "smiles": "O=C(Nc1ccccc1)c1cc(Br)cc(Br)c1O" }, { "compound_id": 2124354, "pref_name": "IOTHALAMATE SODIUM", "inchikey": "WCIMWHNSWLLELS-UHFFFAOYSA-M", "inchi": "InChI=1S/C11H9I3N2O4.Na/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20;/h1-2H3,(H,15,18)(H,16,17)(H,19,20);/q;+1/p-1", "smiles": "CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I.[Na+]" }, { "compound_id": 2126160, "pref_name": "CAVOSONSTAT", "inchikey": "BXSZILNGNMDGSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10ClNO3/c17-13-8-10(16(20)21)1-4-12(13)15-5-2-9-7-11(19)3-6-14(9)18-15/h1-8,19H,(H,20,21)", "smiles": "O=C(O)c1ccc(-c2ccc3cc(O)ccc3n2)c(Cl)c1" }, { "compound_id": 2319221, "pref_name": "CYCLIZINE", "inchikey": "UVKZSORBKUEBAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3", "smiles": "CN1CCN(C(c2ccccc2)c2ccccc2)CC1" }, { "compound_id": 2127275, "pref_name": "MAGNESIUM", "inchikey": "RSHAOIXHUHAZPM-UHFFFAOYSA-N", "inchi": "InChI=1S/Mg.2H", "smiles": "[MgH2]" }, { "compound_id": 2319818, "pref_name": "XL-281", "inchikey": "MMNNTJYFHUDSKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19ClN4O4/c1-13-7-9-15(25)12-20(13)29-21(30)16-5-3-4-6-17(16)24(29,32)14-8-10-18-19(11-14)27-22(26-18)28-23(31)33-2/h3-12,32H,1-2H3,(H2,26,27,28,31)", "smiles": "COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3c3cc(Cl)ccc3C)ccc2[nH]1" }, { "compound_id": 2126328, "pref_name": "COSITECAN", "inchikey": "POADTFBBIXOWFJ-VWLOTQADSA-N", "inchi": "InChI=1S/C25H28N2O4Si/c1-5-25(30)19-12-21-22-17(13-27(21)23(28)18(19)14-31-24(25)29)15(10-11-32(2,3)4)16-8-6-7-9-20(16)26-22/h6-9,12,30H,5,10-11,13-14H2,1-4H3/t25-/m0/s1", "smiles": "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CC[Si](C)(C)C" }, { "compound_id": 2125945, "pref_name": "BENIDIPINE", "inchikey": "QZVNQOLPLYWLHQ-GEPVFLLWSA-N", "inchi": "InChI=1S/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3/t23-,26?/m1/s1", "smiles": "COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CCCN(Cc3ccccc3)C2)C1c1cccc([N+](=O)[O-])c1" }, { "compound_id": 2127729, "pref_name": "PELDESINE", "inchikey": "DOHVAKFYAHLCJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N5O/c13-12-16-9-8(4-7-2-1-3-14-5-7)6-15-10(9)11(18)17-12/h1-3,5-6,15H,4H2,(H3,13,16,17,18)", "smiles": "Nc1nc2c(Cc3cccnc3)c[nH]c2c(=O)[nH]1" }, { "compound_id": 2125162, "pref_name": "RIOCIGUAT", "inchikey": "WXXSNCNJFUAIDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19FN8O2/c1-28(20(30)31-2)15-16(22)25-18(26-17(15)23)14-12-7-5-9-24-19(12)29(27-14)10-11-6-3-4-8-13(11)21/h3-9H,10H2,1-2H3,(H4,22,23,25,26)", "smiles": "COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N" }, { "compound_id": 2128613, "pref_name": "VALACYCLOVIR", "inchikey": "HDOVUKNUBWVHOX-QMMMGPOBSA-N", "inchi": "InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1", "smiles": "CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21" }, { "compound_id": 2124055, "pref_name": "FOSCARNET SODIUM", "inchikey": "DFHAXXVZCFXGOQ-UHFFFAOYSA-K", "inchi": "InChI=1S/CH3O5P.3Na/c2-1(3)7(4,5)6;;;/h(H,2,3)(H2,4,5,6);;;/q;3*+1/p-3", "smiles": "O=C([O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+]" }, { "compound_id": 2319334, "pref_name": "VALATEGRAST", "inchikey": "VZVNFRFMDNFPOM-VWLOTQADSA-N", "inchi": "InChI=1S/C30H32Cl3N3O4/c1-4-36(5-2)16-17-40-30(39)25(35-28(37)26-19(3)8-6-9-22(26)31)18-20-12-14-21(15-13-20)34-29(38)27-23(32)10-7-11-24(27)33/h6-15,25H,4-5,16-18H2,1-3H3,(H,34,38)(H,35,37)/t25-/m0/s1", "smiles": "CCN(CC)CCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)c1c(C)cccc1Cl" }, { "compound_id": 2124558, "pref_name": "MASOPROCOL", "inchikey": "HCZKYJDFEPMADG-TXEJJXNPSA-N", "inchi": "InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3/t11-,12+", "smiles": "C[C@@H](Cc1ccc(O)c(O)c1)[C@H](C)Cc1ccc(O)c(O)c1" }, { "compound_id": 2125511, "pref_name": "TREPROSTINIL DIOLAMINE", "inchikey": "RHWRWEUCEXUUAV-ZSESPEEFSA-N", "inchi": "InChI=1S/C23H34O5.C4H11NO2/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25;6-3-1-5-2-4-7/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27);5-7H,1-4H2/t16-,17-,18+,19-,21+;/m0./s1", "smiles": "CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O.OCCNCCO" }, { "compound_id": 2127456, "pref_name": "MUSCIMOL", "inchikey": "ZJQHPWUVQPJPQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6N2O2/c5-2-3-1-4(7)6-8-3/h1H,2,5H2,(H,6,7)", "smiles": "NCc1cc(O)no1" }, { "compound_id": 2126071, "pref_name": "BREQUINAR", "inchikey": "PHEZJEYUWHETKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28)", "smiles": "Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O" }, { "compound_id": 2320894, "pref_name": "AZIMILIDE", "inchikey": "MREBEPTUUMTTIA-PCLIKHOPSA-N", "inchi": "InChI=1S/C23H28ClN5O3/c1-26-12-14-27(15-13-26)10-2-3-11-28-22(30)17-29(23(28)31)25-16-20-8-9-21(32-20)18-4-6-19(24)7-5-18/h4-9,16H,2-3,10-15,17H2,1H3/b25-16+", "smiles": "CN1CCN(CCCCN2C(=O)CN(/N=C/c3ccc(-c4ccc(Cl)cc4)o3)C2=O)CC1" }, { "compound_id": 2128212, "pref_name": "SITAFLOXACIN", "inchikey": "PNUZDKCDAWUEGK-CYZMBNFOSA-N", "inchi": "InChI=1S/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13H,1-2,4,6-7,23H2,(H,27,28)/t10-,12+,13+/m0/s1", "smiles": "N[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2Cl)CC12CC2" }, { "compound_id": 2127051, "pref_name": "IPRATROPIUM", "inchikey": "OEXHQOGQTVQTAT-BHIXFJMTSA-N", "inchi": "InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17+,18+,19?,21?", "smiles": "CC(C)[N+]1(C)[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2" }, { "compound_id": 2124947, "pref_name": "PERFLUBRON", "inchikey": "WTWWXOGTJWMJHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8BrF17/c9-7(22,23)5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)8(24,25)26", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br" }, { "compound_id": 2128716, "pref_name": "YOHIMBINE", "inchikey": "BLGXFZZNTVWLAY-SCYLSFHTSA-N", "inchi": "InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1", "smiles": "COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21" }, { "compound_id": 2318805, "pref_name": "AURICLOSENE", "inchikey": "QYNRGGHZWCUZLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9Cl2NO3S/c1-4(2,7(5)6)3-11(8,9)10/h3H2,1-2H3,(H,8,9,10)", "smiles": "CC(C)(CS(=O)(=O)O)N(Cl)Cl" }, { "compound_id": 2321798, "pref_name": "INDIRUBIN", "inchikey": "CRDNMYFJWFXOCH-YPKPFQOOSA-N", "inchi": "InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20)/b14-13-", "smiles": "O=C1Nc2ccccc2/C1=C1/Nc2ccccc2C1=O" }, { "compound_id": 2125436, "pref_name": "TETRACYCLINE HYDROCHLORIDE", "inchikey": "XMEVHPAGJVLHIG-FMZCEJRJSA-N", "inchi": "InChI=1S/C22H24N2O8.ClH/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28;/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30);1H/t9-,10-,15-,21+,22-;/m0./s1", "smiles": "CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12.Cl" }, { "compound_id": 2321934, "pref_name": "ETHYL NITRITE [SPIRIT]", "inchikey": "QQZWEECEMNQSTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5NO2/c1-2-5-3-4/h2H2,1H3", "smiles": "CCON=O" }, { "compound_id": 2319278, "pref_name": "IOBENGUANE I 131", "inchikey": "PDWUPXJEEYOOTR-JRGAVVOBSA-N", "inchi": "InChI=1S/C8H10IN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)/i9+4", "smiles": "N=C(N)NCc1cccc([131I])c1" }, { "compound_id": 2320861, "pref_name": "MK-7246", "inchikey": "JTCAGRAKUAAYDY-OAHLLOKOSA-N", "inchi": "InChI=1S/C21H21FN2O4S/c1-23(29(27,28)16-9-6-14(22)7-10-16)15-8-11-20-18(12-21(25)26)17-4-2-3-5-19(17)24(20)13-15/h2-7,9-10,15H,8,11-13H2,1H3,(H,25,26)/t15-/m1/s1", "smiles": "CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1" }, { "compound_id": 2124625, "pref_name": "METHOCARBAMOL", "inchikey": "GNXFOGHNGIVQEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)", "smiles": "COc1ccccc1OCC(O)COC(N)=O" }, { "compound_id": 2123443, "pref_name": "CHLORTHALIDONE", "inchikey": "JIVPVXMEBJLZRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)", "smiles": "NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl" }, { "compound_id": 2324296, "pref_name": "TESEVATINIB", "inchikey": "HVXKQKFEHMGHSL-QKDCVEJESA-N", "inchi": "InChI=1S/C24H25Cl2FN4O2/c1-31-9-14-5-13(6-15(14)10-31)11-33-21-8-19-16(7-20(21)32-2)24(29-12-28-19)30-18-4-3-17(25)22(26)23(18)27/h3-4,7-8,12-15H,5-6,9-11H2,1-2H3,(H,28,29,30)/t13-,14-,15+", "smiles": "COc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OC[C@@H]1C[C@@H]2CN(C)C[C@@H]2C1" }, { "compound_id": 2128068, "pref_name": "RITODRINE", "inchikey": "IOVGROKTTNBUGK-SJCJKPOMSA-N", "inchi": "InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3/t12-,17-/m0/s1", "smiles": "C[C@H](NCCc1ccc(O)cc1)[C@H](O)c1ccc(O)cc1" }, { "compound_id": 2138159, "pref_name": "(R)-2-(4-AMINOPHENETHYLAMINO)-1-PHENYLETHANOL HYDROCHLORIDE", "inchikey": "QILVTBCJVNFIDP-NTISSMGPSA-N", "inchi": "InChI=1S/C16H20N2O.ClH/c17-15-8-6-13(7-9-15)10-11-18-12-16(19)14-4-2-1-3-5-14;/h1-9,16,18-19H,10-12,17H2;1H/t16-;/m0./s1", "smiles": "Cl.Nc1ccc(CCNC[C@H](O)c2ccccc2)cc1" }, { "compound_id": 2124981, "pref_name": "PIMAVANSERIN TARTRATE", "inchikey": "RGSULKHNAKTFIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/2C25H34FN3O2.C4H6O6/c2*1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21;5-1(3(7)8)2(6)4(9)10/h2*4-11,19,23H,12-18H2,1-3H3,(H,27,30);1-2,5-6H,(H,7,8)(H,9,10)", "smiles": "CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1.CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1.O=C(O)C(O)C(O)C(=O)O" }, { "compound_id": 2320046, "pref_name": "D-LACTIC ACID", "inchikey": "JVTAAEKCZFNVCJ-UWTATZPHSA-N", "inchi": "InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1", "smiles": "C[C@@H](O)C(=O)O" }, { "compound_id": 2320568, "pref_name": "RUXOTEMITIDE", "inchikey": "GGAKLYWEFZCVIT-TVEKFXMRSA-N", "inchi": "InChI=1S/C78H106N18O9/c79-38-18-13-30-57(84)71(98)90-62(35-15-20-40-81)73(100)93-66(44-52-47-87-59-32-11-8-28-55(52)59)76(103)95-65(43-51-46-86-58-31-10-7-27-54(51)58)75(102)92-63(36-16-21-41-82)72(99)91-64(37-17-22-42-83)74(101)94-67(45-53-48-88-60-33-12-9-29-56(53)60)77(104)96-69(78(105)89-61(70(85)97)34-14-19-39-80)68(49-23-3-1-4-24-49)50-25-5-2-6-26-50/h1-12,23-29,31-33,46-48,57,61-69,86-88H,13-22,30,34-45,79-84H2,(H2,85,97)(H,89,105)(H,90,98)(H,91,99)(H,92,102)(H,93,100)(H,94,101)(H,95,103)(H,96,104)/t57-,61-,62-,63-,64-,65-,66-,67-,69-/m0/s1", "smiles": "NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)C(c1ccccc1)c1ccccc1" }, { "compound_id": 2126283, "pref_name": "CLOBETASOL", "inchikey": "FCSHDIVRCWTZOX-DVTGEIKXSA-N", "inchi": "InChI=1S/C22H28ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1", "smiles": "C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CCl" }, { "compound_id": 2320761, "pref_name": "AS-602868", "inchikey": "GZGLPBNOIFLLRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N4O3S/c1-10-9-14(23)22(18(10)24)21-17-15-11(5-3-6-12(15)25-2)19-16(20-17)13-7-4-8-26-13/h3-9H,1-2H3,(H,19,20,21)", "smiles": "COc1cccc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c12" }, { "compound_id": 2132038, "pref_name": "2-HYDROXYPROPYL-BETA-CYCLODEXTRIN", "inchikey": "ODLHGICHYURWBS-LKONHMLTSA-N", "inchi": "InChI=1S/C63H112O42/c1-22(64)8-85-15-29-50-36(71)43(78)57(92-29)100-51-30(16-86-9-23(2)65)94-59(45(80)38(51)73)102-53-32(18-88-11-25(4)67)96-61(47(82)40(53)75)104-55-34(20-90-13-27(6)69)98-63(49(84)42(55)77)105-56-35(21-91-14-28(7)70)97-62(48(83)41(56)76)103-54-33(19-89-12-26(5)68)95-60(46(81)39(54)74)101-52-31(17-87-10-24(3)66)93-58(99-50)44(79)37(52)72/h22-84H,8-21H2,1-7H3/t22?,23?,24?,25?,26?,27?,28?,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m1/s1", "smiles": "CC(O)COC[C@H]1O[C@@H]2O[C@@H]3[C@@H](COCC(C)O)O[C@H](O[C@@H]4[C@@H](COCC(C)O)O[C@H](O[C@@H]5[C@@H](COCC(C)O)O[C@H](O[C@@H]6[C@@H](COCC(C)O)O[C@H](O[C@@H]7[C@@H](COCC(C)O)O[C@H](O[C@@H]8[C@@H](COCC(C)O)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O" }, { "compound_id": 2125844, "pref_name": "ARTEFENOMEL", "inchikey": "XLCNVWUKICLURR-NTNLSYPKSA-N", "inchi": "InChI=1S/C28H39NO5/c1-3-26(31-14-11-29-9-12-30-13-10-29)4-2-22(1)23-5-7-27(8-6-23)32-28(34-33-27)24-16-20-15-21(18-24)19-25(28)17-20/h1-4,20-21,23-25H,5-19H2/t20?,21?,23-,24?,25?,27+,28-", "smiles": "c1cc([C@H]2CC[C@]3(CC2)OO[C@]2(O3)C3CC4CC(C3)CC2C4)ccc1OCCN1CCOCC1" }, { "compound_id": 2319649, "pref_name": "CANERTINIB", "inchikey": "OMZCMEYTWSXEPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)", "smiles": "C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1" }, { "compound_id": 2126874, "pref_name": "GO-203-2C", "inchikey": "MDQMFOHHSFMREL-YIYMUJAPSA-N", "inchi": "InChI=1S/C89H170N52O20S2/c1-44(142)126-45(16-4-30-115-79(93)94)63(145)128-47(17-5-31-116-80(95)96)65(147)129-49(19-7-33-118-82(99)100)66(148)130-50(20-8-34-119-83(101)102)67(149)131-51(21-9-35-120-84(103)104)68(150)132-52(22-10-36-121-85(105)106)69(151)133-53(23-11-37-122-86(107)108)70(152)134-54(24-12-38-123-87(109)110)71(153)136-56(26-14-40-125-89(113)114)74(156)140-60-43-163-162-42-59(141-75(157)57(138-77(60)159)27-28-61(91)143)76(158)137-55(25-13-39-124-88(111)112)72(154)135-48(18-6-32-117-81(97)98)64(146)127-46(15-2-3-29-90)73(155)139-58(78(160)161)41-62(92)144/h45-60H,2-43,90H2,1H3,(H2,91,143)(H2,92,144)(H,126,142)(H,127,146)(H,128,145)(H,129,147)(H,130,148)(H,131,149)(H,132,150)(H,133,151)(H,134,152)(H,135,154)(H,136,153)(H,137,158)(H,138,159)(H,139,155)(H,140,156)(H,141,157)(H,160,161)(H4,93,94,115)(H4,95,96,116)(H4,97,98,117)(H4,99,100,118)(H4,101,102,119)(H4,103,104,120)(H4,105,106,121)(H4,107,108,122)(H4,109,110,123)(H4,111,112,124)(H4,113,114,125)/t45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m1/s1", "smiles": "CC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H]1CSSC[C@H](C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CC(N)=O)C(=O)O)NC(=O)[C@@H](CCC(N)=O)NC1=O" }, { "compound_id": 2124474, "pref_name": "LEVOMEPROMAZINE", "inchikey": "VRQVVMDWGGWHTJ-CQSZACIVSA-N", "inchi": "InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m1/s1", "smiles": "COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2" }, { "compound_id": 2323767, "pref_name": "ENCEQUIDAR", "inchikey": "AHJUHHDDCJQACA-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H36N6O7/c1-47-32-17-24-14-16-43(22-25(24)18-33(32)48-2)15-13-23-9-11-26(12-10-23)44-41-37(40-42-44)28-19-34(49-3)35(50-4)20-29(28)39-38(46)36-21-30(45)27-7-5-6-8-31(27)51-36/h5-12,17-21H,13-16,22H2,1-4H3,(H,39,46)", 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"CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ncccn5)CC4)ccc3C)c(F)c12" }, { "compound_id": 2323639, "pref_name": "CITALOPRAM HYDROBROMIDE", "inchikey": "WIHMBLDNRMIGDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21FN2O.BrH/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20;/h4-9,12H,3,10-11,14H2,1-2H3;1H", "smiles": "Br.CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21" }, { "compound_id": 2320376, "pref_name": "PARALDEHYDE", "inchikey": "SQYNKIJPMDEDEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3", "smiles": "CC1OC(C)OC(C)O1" }, { "compound_id": 2124462, "pref_name": "LEVOBETAXOLOL HYDROCHLORIDE", "inchikey": "CHDPSNLJFOQTRK-LMOVPXPDSA-N", "inchi": "InChI=1S/C18H29NO3.ClH/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16;/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3;1H/t17-;/m0./s1", "smiles": "CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1.Cl" }, { "compound_id": 2128218, "pref_name": "SIVELESTAT", "inchikey": "BTGNGJJLZOIYID-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24)", "smiles": "CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1" }, { "compound_id": 2128890, "pref_name": "ALOGLIPTIN", "inchikey": "ZSBOMTDTBDDKMP-OAHLLOKOSA-N", "inchi": "InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/m1/s1", "smiles": "Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O" }, { "compound_id": 2128211, "pref_name": "SISOMICIN", "inchikey": "URWAJWIAIPFPJE-YFMIWBNJSA-N", "inchi": "InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1", "smiles": "CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O" }, { "compound_id": 2319556, "pref_name": "LIME", "inchikey": "ODINCKMPIJJUCX-UHFFFAOYSA-N", "inchi": "InChI=1S/Ca.O", "smiles": "O=[Ca]" }, { "compound_id": 2125340, "pref_name": "SUMATRIPTAN SUCCINATE", "inchikey": "PORMUFZNYQJOEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21N3O2S.C4H6O4/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3;5-3(6)1-2-4(7)8/h4-5,8-9,15-16H,6-7,10H2,1-3H3;1-2H2,(H,5,6)(H,7,8)", "smiles": "CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1.O=C(O)CCC(=O)O" }, { "compound_id": 2319883, "pref_name": "GELDANAMYCIN", "inchikey": "QTQAWLPCGQOSGP-KSRBKZBZSA-N", "inchi": "InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1", "smiles": "COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\\C=C(/C)C(=O)NC(=CC1=O)C2=O" }, { "compound_id": 2125478, "pref_name": "TOCAINIDE HYDROCHLORIDE", "inchikey": "AMZACPWEJDQXGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O.ClH/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12;/h4-6,9H,12H2,1-3H3,(H,13,14);1H", "smiles": "Cc1cccc(C)c1NC(=O)C(C)N.Cl" }, { "compound_id": 2126191, "pref_name": "CEFTOBIPROLE MEDOCARIL", "inchikey": "MFAWUGGPPMTWPU-INRVRKGJSA-M", "inchi": "InChI=1S/C26H26N8O11S2.Na/c1-10-14(45-26(41)44-10)8-43-25(40)32-4-3-13(7-32)33-5-2-11(20(33)36)6-12-9-46-22-16(21(37)34(22)17(12)23(38)39)28-19(35)15(30-42)18-29-24(27)47-31-18;/h6,13,16,22,42H,2-5,7-9H2,1H3,(H,28,35)(H,38,39)(H2,27,29,31);/q;+1/p-1/b11-6+,30-15+;/t13-,16-,22-;/m1./s1", "smiles": "Cc1oc(=O)oc1COC(=O)N1CC[C@@H](N2CC/C(=C\\C3=C(C(=O)[O-])N4C(=O)[C@@H](NC(=O)/C(=N/O)c5nsc(N)n5)[C@H]4SC3)C2=O)C1.[Na+]" }, { "compound_id": 2124826, "pref_name": "OMACETAXINE MEPESUCCINATE", "inchikey": "HYFHYPWGAURHIV-JFIAXGOJSA-N", "inchi": 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"InChI=1S/C21H34N2O3.ClH/c1-2-3-4-5-6-7-8-9-11-14-21(25)26-18-15-22-20(24)19-23-16-12-10-13-17-23;/h10,12-13,16-17H,2-9,11,14-15,18-19H2,1H3;1H", "smiles": "CCCCCCCCCCCC(=O)OCCNC(=O)C[n+]1ccccc1.[Cl-]" }, { "compound_id": 2324581, "pref_name": "ELIMUSERTIB", "inchikey": "YBXRSCXGRPSTMW-CYBMUJFWSA-N", "inchi": "InChI=1S/C20H21N7O/c1-13-12-28-10-9-27(13)18-11-15(17-5-8-23-26(17)2)14-3-6-21-20(19(14)24-18)16-4-7-22-25-16/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,25)/t13-/m1/s1", "smiles": "C[C@@H]1COCCN1c1cc(-c2ccnn2C)c2ccnc(-c3ccn[nH]3)c2n1" }, { "compound_id": 2122834, "pref_name": "ACARBOSE", "inchikey": "XUFXOAAUWZOOIT-SXARVLRPSA-N", "inchi": "InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1", "smiles": "C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O" }, { "compound_id": 2125433, "pref_name": "TESTOSTERONE UNDECANOATE", "inchikey": "UDSFVOAUHKGBEK-CNQKSJKFSA-N", "inchi": "InChI=1S/C30H48O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h21,24-27H,4-20H2,1-3H3/t24-,25-,26-,27-,29-,30-/m0/s1", "smiles": "CCCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C" }, { "compound_id": 2123526, "pref_name": "COLISTIN SULFATE", "inchikey": "ZESIAEVDVPWEKB-ORCFLVBFSA-N", "inchi": "InChI=1S/C53H102N16O12.C52H100N16O12.2H2O4S/c1-9-31(6)12-10-11-13-43(72)61-35(15-21-55)46(74)68-42(32(7)70)28-60-34(14-20-54)45(73)65-39-19-25-59-53(81)44(33(8)71)69-50(78)38(18-24-58)63-47(75)36(16-22-56)64-51(79)40(26-29(2)3)67-52(80)41(27-30(4)5)66-48(76)37(17-23-57)62-49(39)77;1-28(2)11-9-10-12-42(71)60-34(14-20-54)45(73)67-41(31(7)69)27-59-33(13-19-53)44(72)64-38-18-24-58-52(80)43(32(8)70)68-49(77)37(17-23-57)62-46(74)35(15-21-55)63-50(78)39(25-29(3)4)66-51(79)40(26-30(5)6)65-47(75)36(16-22-56)61-48(38)76;2*1-5(2,3)4/h29-42,44,60,70-71H,9-28,54-58H2,1-8H3,(H,59,81)(H,61,72)(H,62,77)(H,63,75)(H,64,79)(H,65,73)(H,66,76)(H,67,80)(H,68,74)(H,69,78);28-41,43,59,69-70H,9-27,53-57H2,1-8H3,(H,58,80)(H,60,71)(H,61,76)(H,62,74)(H,63,78)(H,64,72)(H,65,75)(H,66,79)(H,67,73)(H,68,77);2*(H2,1,2,3,4)/t31?,32-,33-,34+,35+,36+,37+,38+,39+,40+,41-,42+,44+;31-,32-,33+,34+,35+,36+,37+,38+,39+,40-,41+,43+;;/m11../s1", "smiles": "CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](CN[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O.CCC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](CN[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O.O=S(=O)(O)O.O=S(=O)(O)O" }, { "compound_id": 2126367, "pref_name": "CYPROHEPTADINE", "inchikey": "JJCFRYNCJDLXIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3", "smiles": "CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1" }, { "compound_id": 2126327, "pref_name": "CORTISONE", "inchikey": "LPYXTAPPNYMYOP-XDBTXSBWSA-N", "inchi": "InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,13-15,18,22-23,26H,3-8,10-11H2,1-2H3/t13-,14+,15+,18-,19+,20+,21+/m1/s1", "smiles": "C[C@]12CC(=O)[C@H]3[C@@H](CCC4=C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO" }, { "compound_id": 2132629, "pref_name": "TENOFOVIR", "inchikey": "PINIEAOMWQJGBW-FYZOBXCZSA-N", "inchi": "InChI=1S/C9H14N5O4P.H2O/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14;/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17);1H2/t6-;/m1./s1", "smiles": "C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O.O" }, { "compound_id": 2319250, "pref_name": "GSK-625433", "inchikey": "HLQXYDHLDZTWDW-KAWPREARSA-N", "inchi": "InChI=1S/C26H32N4O5S/c1-25(2,3)19-8-7-17(13-20(19)35-5)23(31)30-21(22-27-10-12-36-22)18(15-34-4)14-26(30,24(32)33)16-29-11-6-9-28-29/h6-13,18,21H,14-16H2,1-5H3,(H,32,33)/t18-,21-,26-/m1/s1", "smiles": "COC[C@H]1C[C@@](Cn2cccn2)(C(=O)O)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@H]1c1nccs1" }, { "compound_id": 2127049, "pref_name": "IPRAGLIFLOZIN", "inchikey": "AHFWIQIYAXSLBA-RQXATKFSSA-N", "inchi": "InChI=1S/C21H21FO5S/c22-15-6-5-12(21-20(26)19(25)18(24)16(10-23)27-21)7-13(15)9-14-8-11-3-1-2-4-17(11)28-14/h1-8,16,18-21,23-26H,9-10H2/t16-,18-,19+,20-,21+/m1/s1", "smiles": "OC[C@H]1O[C@@H](c2ccc(F)c(Cc3cc4ccccc4s3)c2)[C@H](O)[C@@H](O)[C@@H]1O" }, { "compound_id": 2137622, "pref_name": "NORNITOGEN MUSTARD", "inchikey": "TXFLGZOGNOOEFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9Cl2N/c5-1-3-7-4-2-6/h7H,1-4H2", "smiles": "ClCCNCCCl" }, { "compound_id": 2137783, "pref_name": "TETRAHYDROTHIOPENE", "inchikey": "RAOIDOHSFRTOEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2", "smiles": "C1CCSC1" }, { "compound_id": 2321089, "pref_name": "VIDUPIPRANT", "inchikey": "PFWVGKROPKKEDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27Cl2FN2O6S/c1-28(2,3)32-27(36)17-6-8-23(39-24-14-21(31)18(11-19(24)29)13-26(34)35)22(12-17)33-40(37,38)25-9-7-16(10-20(25)30)15-4-5-15/h6-12,14-15,33H,4-5,13H2,1-3H3,(H,32,36)(H,34,35)", "smiles": "CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O)cc2Cl)c(NS(=O)(=O)c2ccc(C3CC3)cc2Cl)c1" }, { "compound_id": 2319209, "pref_name": "LCL-161", "inchikey": "UFPFGVNKHCLJJO-SSKFGXFMSA-N", "inchi": "InChI=1S/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33)/t16-,21-,22-/m0/s1", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1" }, { "compound_id": 2324763, "pref_name": "UNESBULIN", "inchikey": "TWLWOOPCEXYVBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13F5N6/c1-9-26-13-7-4-11(20)8-14(13)30(9)18-28-16(25)15(21)17(29-18)27-12-5-2-10(3-6-12)19(22,23)24/h2-8H,1H3,(H3,25,27,28,29)", "smiles": "Cc1nc2ccc(F)cc2n1-c1nc(N)c(F)c(Nc2ccc(C(F)(F)F)cc2)n1" }, { "compound_id": 2131047, "pref_name": "SODIUM FLUORIDE", "inchikey": "PUZPDOWCWNUUKD-UHFFFAOYSA-M", "inchi": "InChI=1S/FH.Na/h1H;/q;+1/p-1", "smiles": "[F-].[Na+]" }, { "compound_id": 2128739, "pref_name": "ZOTEPINE", "inchikey": "HDOZVRUNCMBHFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3", "smiles": "CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21" }, { "compound_id": 2128953, "pref_name": "KRN5500", "inchikey": "LQIPDFIUPOYMPR-RMOMFDTOSA-N", "inchi": "InChI=1S/C28H43N7O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(38)29-14-20(39)34-21-23(40)24(41)28(42-25(21)18(37)15-36)35-27-22-26(31-16-30-22)32-17-33-27/h10-13,16-18,21,23-25,28,36-37,40-41H,2-9,14-15H2,1H3,(H,29,38)(H,34,39)(H2,30,31,32,33,35)/b11-10+,13-12+/t18-,21-,23?,24+,25?,28?/m1/s1", "smiles": "CCCCCCCCC/C=C/C=C/C(=O)NCC(=O)N[C@@H]1C(O)[C@H](O)C(Nc2ncnc3[nH]cnc23)OC1[C@H](O)CO" }, { "compound_id": 2319417, "pref_name": "AL-12182", "inchikey": "SGNMBLPAWMQIHK-LYTYUWFYSA-N", "inchi": "InChI=1S/C25H35ClO6/c1-18(2)32-25(29)12-7-5-3-4-6-11-22-23(28)17-31-24(22)14-13-20(27)16-30-21-10-8-9-19(26)15-21/h3-4,8-10,13-15,18,20,22-24,27-28H,5-7,11-12,16-17H2,1-2H3/b4-3-,14-13+/t20-,22+,23+,24-/m1/s1", "smiles": "CC(C)OC(=O)CCC/C=C\\CC[C@H]1[C@@H](O)CO[C@@H]1/C=C/[C@@H](O)COc1cccc(Cl)c1" }, { "compound_id": 2137632, "pref_name": "2C-HYDROXYPACLITAXEL", "inchikey": "VLTJGIYNKLKYDP-MZXODVADSA-N", "inchi": "InChI=1S/C47H51NO15/c1-24-31(61-43(57)36(53)35(27-13-9-7-10-14-27)48-41(55)28-15-11-8-12-16-28)22-47(58)40(62-42(56)29-17-19-30(51)20-18-29)38-45(6,32(52)21-33-46(38,23-59-33)63-26(3)50)39(54)37(60-25(2)49)34(24)44(47,4)5/h7-20,31-33,35-38,40,51-53,58H,21-23H2,1-6H3,(H,48,55)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1", "smiles": "CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccc(O)cc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C" }, { "compound_id": 2123224, "pref_name": "BREXANOLONE", "inchikey": "AURFZBICLPNKBZ-SYBPFIFISA-N", "inchi": "InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1", "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C" }, { "compound_id": 2127949, "pref_name": "PU-H71", "inchikey": "SUPVGFZUWFMATN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)", "smiles": "CC(C)NCCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)ncnc21" }, { "compound_id": 2322101, "pref_name": "VOCACAPSAICIN", "inchikey": "BXAQOVOOXOHMFY-YRNVUSSQSA-N", "inchi": "InChI=1S/C26H41N3O4/c1-20(2)11-7-5-6-8-13-25(30)28-18-21-14-15-23(24(17-21)32-4)33-26(31)29-16-10-9-12-22(29)19-27-3/h7,11,14-15,17,20,22,27H,5-6,8-10,12-13,16,18-19H2,1-4H3,(H,28,30)/b11-7+", "smiles": "CNCC1CCCCN1C(=O)Oc1ccc(CNC(=O)CCCC/C=C/C(C)C)cc1OC" }, { "compound_id": 2127602, "pref_name": "OLOPATADINE", "inchikey": "JBIMVDZLSHOPLA-LSCVHKIXSA-N", "inchi": "InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8-", "smiles": "CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21" }, { "compound_id": 2124902, "pref_name": "PAZOPANIB HYDROCHLORIDE", "inchikey": "MQHIQUBXFFAOMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23N7O2S.ClH/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16;/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25);1H", "smiles": "Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O.Cl" }, { "compound_id": 2321767, "pref_name": "AMYLMETACRESOL", "inchikey": "CKGWFZQGEQJZIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c1-3-4-5-6-11-8-7-10(2)9-12(11)13/h7-9,13H,3-6H2,1-2H3", "smiles": "CCCCCc1ccc(C)cc1O" }, { "compound_id": 2124473, "pref_name": "LEVOLEUCOVORIN CALCIUM", "inchikey": "KVUAALJSMIVURS-QNTKWALQSA-L", "inchi": "InChI=1S/C20H23N7O7.Ca/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30;/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32);/q;+2/p-2/t12-,13-;/m0./s1", "smiles": "Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O.[Ca+2]" }, { "compound_id": 2129009, "pref_name": "ERGOTAMINE", "inchikey": "XCGSFFUVFURLIX-VFGNJEKYSA-N", "inchi": "InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1", "smiles": "CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21" }, { "compound_id": 2127800, "pref_name": "PF-06815345", "inchikey": "QTBYVAZRKWOIDU-FUHWJXTLSA-N", "inchi": "InChI=1S/C27H29ClFN9O4/c1-4-41-27(40)42-16(2)38-25(33-34-35-38)23-20(15-32-36(23)3)19-10-9-17(13-22(19)29)26(39)37(18-7-5-11-30-14-18)24-21(28)8-6-12-31-24/h6,8-10,12-13,15-16,18,30H,4-5,7,11,14H2,1-3H3/t16-,18+/m0/s1", "smiles": "CCOC(=O)O[C@@H](C)n1nnnc1-c1c(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2F)cnn1C" }, { "compound_id": 2324543, "pref_name": "PEMRAMETOSTAT", "inchikey": "JLCCNYVTIWRPIZ-NRFANRHFSA-N", "inchi": "InChI=1S/C24H32N6O3/c1-17(31)30-10-7-20(8-11-30)28-23-12-22(26-16-27-23)24(33)25-13-21(32)15-29-9-6-18-4-2-3-5-19(18)14-29/h2-5,12,16,20-21,32H,6-11,13-15H2,1H3,(H,25,33)(H,26,27,28)/t21-/m0/s1", "smiles": "CC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1" }, { "compound_id": 2126979, "pref_name": "IFETROBAN", "inchikey": "BBPRUNPUJIUXSE-DXKRWKNPSA-N", "inchi": "InChI=1S/C25H32N2O5/c1-2-3-6-13-26-24(30)19-15-31-25(27-19)23-18(20-10-11-21(23)32-20)14-17-8-5-4-7-16(17)9-12-22(28)29/h4-5,7-8,15,18,20-21,23H,2-3,6,9-14H2,1H3,(H,26,30)(H,28,29)/t18-,20-,21+,23-/m0/s1", "smiles": "CCCCCNC(=O)c1coc([C@@H]2[C@H]3CC[C@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1" }, { "compound_id": 2319653, "pref_name": "SELODENOSON", "inchikey": "GWVQGVCXFNYGFP-PFHKOEEOSA-N", "inchi": "InChI=1S/C17H24N6O4/c1-2-18-16(26)13-11(24)12(25)17(27-13)23-8-21-10-14(19-7-20-15(10)23)22-9-5-3-4-6-9/h7-9,11-13,17,24-25H,2-6H2,1H3,(H,18,26)(H,19,20,22)/t11-,12+,13-,17+/m0/s1", "smiles": "CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O" }, { "compound_id": 2138149, "pref_name": "CYCLOSPORINE_DIHYDRO_M17", "inchikey": "HTHPJMCQQNKDHH-HHPJSCBPSA-N", "inchi": "InChI=1S/C62H113N11O13/c1-24-43-58(82)67(17)33-48(75)68(18)44(29-34(2)3)55(79)66-49(38(10)11)61(85)69(19)45(30-35(4)5)54(78)63-41(15)53(77)64-42(16)57(81)70(20)46(31-36(6)7)59(83)71(21)47(32-37(8)9)60(84)72(22)50(39(12)13)62(86)73(23)51(56(80)65-43)52(76)40(14)27-25-26-28-74/h34-47,49-52,74,76H,24-33H2,1-23H3,(H,63,78)(H,64,77)(H,65,80)(H,66,79)/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1", "smiles": "CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCCO)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O" }, { "compound_id": 2137715, "pref_name": "METABOLITE M3", "inchikey": "NOJYSLNNIPUEPC-ZJZGAYNASA-N", "inchi": "InChI=1S/C29H51N3O6/c1-18(2)21(13-20-9-10-25(37-7)26(14-20)38-12-8-11-33)15-23(30)24(34)16-22(19(3)4)27(35)32-17-29(5,6)28(31)36/h9-10,14,18-19,21-24,33-34H,8,11-13,15-17,30H2,1-7H3,(H2,31,36)(H,32,35)/t21-,22-,23-,24-/m0/s1", "smiles": "COc1ccc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)cc1OCCCO" }, { "compound_id": 2123167, "pref_name": "BENZPHETAMINE HYDROCHLORIDE", "inchikey": "ANFSNXAXVLRZCG-RSAXXLAASA-N", "inchi": "InChI=1S/C17H21N.ClH/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17;/h3-12,15H,13-14H2,1-2H3;1H/t15-;/m0./s1", "smiles": "C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1.Cl" }, { "compound_id": 2320332, "pref_name": "NORETHANDROLONE", "inchikey": "ZDHCJEIGTNNEMY-XGXHKTLJSA-N", "inchi": "InChI=1S/C20H30O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h12,15-18,22H,3-11H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1", "smiles": "CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C" }, { "compound_id": 2319131, "pref_name": "DOCONEXENT", "inchikey": "MBMBGCFOFBJSGT-KUBAVDMBSA-N", "inchi": "InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-", "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O" }, { "compound_id": 2124035, "pref_name": "FLURBIPROFEN SODIUM", "inchikey": "GNMBMOULKUXEQF-UHFFFAOYSA-M", "inchi": "InChI=1S/C15H13FO2.Na.2H2O/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11;;;/h2-10H,1H3,(H,17,18);;2*1H2/q;+1;;/p-1", "smiles": "CC(C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1.O.O.[Na+]" }, { "compound_id": 2137784, "pref_name": "2-METHOXY ETHINYL ESTRADIOL", "inchikey": "NRGDXTWZJCEVEB-PVHGPHFFSA-N", "inchi": "InChI=1S/C21H26O3/c1-4-21(23)10-8-17-15-6-5-13-11-18(22)19(24-3)12-16(13)14(15)7-9-20(17,21)2/h1,11-12,14-15,17,22-23H,5-10H2,2-3H3/t14-,15+,17-,20-,21-/m0/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)c(OC)cc4[C@H]3CC[C@@]21C" }, { "compound_id": 2126602, "pref_name": "ENZASTAURIN", "inchikey": "AXRCEOKUDYDWLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H29N5O2/c1-35-19-25(23-9-2-4-11-27(23)35)29-30(32(39)34-31(29)38)26-20-37(28-12-5-3-10-24(26)28)22-13-16-36(17-14-22)18-21-8-6-7-15-33-21/h2-12,15,19-20,22H,13-14,16-18H2,1H3,(H,34,38,39)", "smiles": "Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21" }, { "compound_id": 2125460, "pref_name": "TICARCILLIN DISODIUM", "inchikey": "ZBBCUBMBMZNEME-QBGWIPKPSA-L", "inchi": "InChI=1S/C15H16N2O6S2.2Na/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6;;/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23);;/q;2*+1/p-2/t7-,8-,9+,12-;;/m1../s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)[O-])c3ccsc3)C(=O)N2[C@H]1C(=O)[O-].[Na+].[Na+]" }, { "compound_id": 2137842, "pref_name": "1-(HEXAHYDROAZEPIN-1-YL)-3-P-(CARBONYLPHENYL)SULFONYLUREA", "inchikey": "MGLWFSDLSZDCEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19N3O5S/c18-13(19)11-5-7-12(8-6-11)23(21,22)16-14(20)15-17-9-3-1-2-4-10-17/h5-8H,1-4,9-10H2,(H,18,19)(H2,15,16,20)", "smiles": "O=C(NN1CCCCCC1)NS(=O)(=O)c1ccc(C(=O)O)cc1" }, { "compound_id": 2125556, "pref_name": "ULIPRISTAL ACETATE", "inchikey": "OOLLAFOLCSJHRE-ZHAKMVSLSA-N", "inchi": "InChI=1S/C30H37NO4/c1-18(32)30(35-19(2)33)15-14-27-25-12-8-21-16-23(34)11-13-24(21)28(25)26(17-29(27,30)3)20-6-9-22(10-7-20)31(4)5/h6-7,9-10,16,25-27H,8,11-15,17H2,1-5H3/t25-,26+,27-,29-,30-/m0/s1", "smiles": "CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C" }, { "compound_id": 2127187, "pref_name": "LEVOCETIRIZINE", "inchikey": "ZKLPARSLTMPFCP-OAQYLSRUSA-N", "inchi": "InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1", "smiles": "O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1" }, { "compound_id": 2324545, "pref_name": "NT-219", "inchikey": "XDDQKKXXQHUUHJ-DUXPYHPUSA-N", "inchi": "InChI=1S/C16H14BrNO5S/c17-14-9(1-3-10(19)16(14)23)2-4-13(24)18-7-8-5-11(20)15(22)12(21)6-8/h1-6,19-23H,7H2,(H,18,24)/b4-2+", "smiles": "Oc1cc(CNC(=S)/C=C/c2ccc(O)c(O)c2Br)cc(O)c1O" }, { "compound_id": 2319006, "pref_name": "DSM-265", "inchikey": "OIZSVTOIBNSVOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12F7N5S/c1-8-7-11(26-13(22-8)24-12(25-26)14(2,15)16)23-9-3-5-10(6-4-9)27(17,18,19,20)21/h3-7,23H,1-2H3", "smiles": "Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(C(C)(F)F)nc2n1" }, { "compound_id": 2126628, "pref_name": "ERITORAN", "inchikey": "QGCAKWVYTGYQRA-IHEYVWSUSA-N", "inchi": "InChI=1S/C65H124N2O19P2/c1-7-11-15-19-22-25-26-27-28-29-30-32-34-38-42-46-55(69)66-58-61(81-49-47-53(78-5)45-41-36-18-14-10-4)62(85-87(72,73)74)65(79-6)84-63(58)82-51-54-59(71)60(80-48-43-39-35-24-21-17-13-9-3)57(64(83-54)86-88(75,76)77)67-56(70)50-52(68)44-40-37-33-31-23-20-16-12-8-2/h25-26,53-54,57-65,71H,7-24,27-51H2,1-6H3,(H,66,69)(H,67,70)(H2,72,73,74)(H2,75,76,77)/b26-25-/t53-,54-,57-,58-,59-,60-,61-,62+,63-,64-,65+/m1/s1", "smiles": "CCCCCC/C=C\\CCCCCCCCCC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](NC(=O)CC(=O)CCCCCCCCCCC)[C@@H](OCCCCCCCCCC)[C@@H]2O)O[C@H](OC)[C@@H](OP(=O)(O)O)[C@@H]1OCC[C@@H](CCCCCCC)OC" }, { "compound_id": 2322089, "pref_name": "OCTAAMINOACRIDINE", "inchikey": "BMRFESVZYWRROS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H2,(H2,14,15)", "smiles": "Nc1c2c(nc3c1CCCC3)CCCC2" }, { "compound_id": 2319997, "pref_name": "VT-1598", "inchikey": "UDGASIIGNCBLSI-PMERELPUSA-N", "inchi": "InChI=1S/C31H20F4N6O2/c32-25-10-13-27(28(33)15-25)30(42,19-41-20-38-39-40-41)31(34,35)29-14-9-23(17-37-29)4-1-21-7-11-26(12-8-21)43-18-24-5-2-22(16-36)3-6-24/h2-3,5-15,17,20,42H,18-19H2/t30-/m0/s1", "smiles": "N#Cc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)[C@](O)(Cn4cnnn4)c4ccc(F)cc4F)nc3)cc2)cc1" }, { "compound_id": 2126670, "pref_name": "EXATECAN MESYLATE", "inchikey": "FXQZOHBMBQTBMJ-MWPGLPCQSA-N", "inchi": "InChI=1S/C24H22FN3O4.CH4O3S.2H2O/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19;1-5(2,3)4;;/h6-7,16,31H,3-5,8-9,26H2,1-2H3;1H3,(H,2,3,4);2*1H2/t16-,24-;;;/m0.../s1", "smiles": "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N)CC3.CS(=O)(=O)O.O.O" }, { "compound_id": 2319224, "pref_name": "SULFOXONE", "inchikey": "NEDPPCHNEOMTJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O6S3/c17-23(18)9-15-11-1-5-13(6-2-11)25(21,22)14-7-3-12(4-8-14)16-10-24(19)20/h1-8,15-16H,9-10H2,(H,17,18)(H,19,20)", "smiles": "O=S(O)CNc1ccc(S(=O)(=O)c2ccc(NCS(=O)O)cc2)cc1" }, { "compound_id": 2320049, "pref_name": "COENZYME_A", "inchikey": "RGJOEKWQDUBAIZ-IBOSZNHHSA-N", "inchi": "InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1", "smiles": "CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS" }, { "compound_id": 2126995, "pref_name": "IMIDAPRIL", "inchikey": "KLZWOWYOHUKJIG-BPUTZDHNSA-N", "inchi": "InChI=1S/C20H27N3O6/c1-4-29-19(27)15(11-10-14-8-6-5-7-9-14)21-13(2)17(24)23-16(18(25)26)12-22(3)20(23)28/h5-9,13,15-16,21H,4,10-12H2,1-3H3,(H,25,26)/t13-,15-,16-/m0/s1", "smiles": "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O" }, { "compound_id": 2321435, "pref_name": "ETILEVODOPA", "inchikey": "NULMGOSOSZBEQL-QMMMGPOBSA-N", "inchi": "InChI=1S/C11H15NO4/c1-2-16-11(15)8(12)5-7-3-4-9(13)10(14)6-7/h3-4,6,8,13-14H,2,5,12H2,1H3/t8-/m0/s1", "smiles": "CCOC(=O)[C@@H](N)Cc1ccc(O)c(O)c1" }, { "compound_id": 2127425, "pref_name": "MOLSIDOMINE", "inchikey": "XLFWDASMENKTKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N4O4/c1-2-16-9(14)10-8-7-13(11-17-8)12-3-5-15-6-4-12/h7H,2-6H2,1H3", "smiles": "CCOC(=O)[N-]c1c[n+](N2CCOCC2)no1" }, { "compound_id": 2123314, "pref_name": "CANNABIDIOL", "inchikey": "QHMBSVQNZZTUGM-ZWKOTPCHSA-N", "inchi": "InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18+/m0/s1", "smiles": "C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O" }, { "compound_id": 2320412, "pref_name": "E-7386", "inchikey": "ZGNKNLOBYFTGRG-GIWKVKTRSA-N", "inchi": "InChI=1S/C39H48FN9O4/c1-3-15-47-27-37(51)48-34(20-29-13-14-32(50)21-33(29)40)38(52)46(26-36(48)49(47)39(53)41-22-28-9-6-5-7-10-28)23-30-11-8-12-35(42-30)45-24-31(25-45)44-18-16-43(4-2)17-19-44/h3,5-14,21,31,34,36,50H,1,4,15-20,22-27H2,2H3,(H,41,53)/t34-,36-/m0/s1", "smiles": "C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3F)C(=O)N(Cc3cccc(N4CC(N5CCN(CC)CC5)C4)n3)C[C@@H]2N1C(=O)NCc1ccccc1" }, { "compound_id": 2137726, "pref_name": "THREOHYDROBUPROPION", "inchikey": "NDPTTXIBLSWNSF-SKDRFNHKSA-N", "inchi": "InChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3/t9-,12+/m1/s1", "smiles": "C[C@@H](NC(C)(C)C)[C@H](O)c1cccc(Cl)c1" }, { "compound_id": 2322361, "pref_name": "FADOLMIDINE", "inchikey": "VTZPAJGVRWKMAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O/c16-12-4-3-9-1-2-10(13(9)6-12)5-11-7-14-8-15-11/h3-4,6-8,10,16H,1-2,5H2,(H,14,15)", "smiles": "Oc1ccc2c(c1)C(Cc1c[nH]cn1)CC2" }, { "compound_id": 2320064, "pref_name": "AZELOPRAZOLE SODIUM", "inchikey": "HXDOUUHARCBYLF-VNUFCWELSA-N", "inchi": "InChI=1S/C22H26N3O4S.Na/c1-14-9-23-19(13-30(26)21-24-17-7-5-6-8-18(17)25-21)15(2)20(14)27-10-16-11-28-22(3,4)29-12-16;/h5-9,16H,10-13H2,1-4H3;/q-1;+1/t30-;/m1./s1", "smiles": "Cc1cnc(C[S@@+]([O-])c2nc3ccccc3[n-]2)c(C)c1OCC1COC(C)(C)OC1.[Na+]" }, { "compound_id": 2124549, "pref_name": "MALATHION", "inchikey": "JXSJBGJIGXNWCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3", "smiles": "CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC" }, { "compound_id": 2123706, "pref_name": "DILTIAZEM HYDROCHLORIDE", "inchikey": "HDRXZJPWHTXQRI-BHDTVMLSSA-N", "inchi": "InChI=1S/C22H26N2O4S.ClH/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3;/h5-12,20-21H,13-14H2,1-4H3;1H/t20-,21+;/m1./s1", "smiles": "COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.Cl" }, { "compound_id": 2319739, "pref_name": "LY-3200882", "inchikey": "PNPFMWIDAKQFPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29N5O3/c1-24(2,30)21-13-17(5-9-25-21)27-22-14-19(6-10-26-22)32-20-15-29(18-3-4-18)28-23(20)16-7-11-31-12-8-16/h5-6,9-10,13-16,18,30H,3-4,7-8,11-12H2,1-2H3,(H,25,26,27)", "smiles": "CC(C)(O)c1cc(Nc2cc(Oc3cn(C4CC4)nc3C3CCOCC3)ccn2)ccn1" }, { "compound_id": 2324679, "pref_name": "GSK2981278", "inchikey": "LZLBRISQTJVZNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H35NO5S/c1-4-20-5-7-23(8-6-20)26(16-19(2)3)32(28,29)24-9-10-25(22(15-24)17-27)31-18-21-11-13-30-14-12-21/h5-10,15,19,21,27H,4,11-14,16-18H2,1-3H3", "smiles": "CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c(CO)c2)cc1" }, { "compound_id": 2322363, "pref_name": "PICLIDENOSON", "inchikey": "JTZRECOPNKCRTE-MOROJQBDSA-N", "inchi": "InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-2-4-10(19)5-3-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1", "smiles": "CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(I)cc4)ncnc32)[C@H](O)[C@@H]1O" }, { "compound_id": 2124680, "pref_name": "MIGLUSTAT", "inchikey": "UQRORFVVSGFNRO-UTINFBMNSA-N", "inchi": "InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1", "smiles": "CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO" }, { "compound_id": 2127385, "pref_name": "MITOGUAZONE", "inchikey": "MXWHMTNPTTVWDM-NXOFHUPFSA-N", "inchi": "InChI=1S/C5H12N8/c1-3(11-13-5(8)9)2-10-12-4(6)7/h2H,1H3,(H4,6,7,12)(H4,8,9,13)/b10-2+,11-3+", "smiles": "CC(/C=N/N=C(N)N)=N\\N=C(N)N" }, { "compound_id": 2128252, "pref_name": "SOMATOSTATIN", "inchikey": "NHXLMOGPVYXJNR-ATOGVRKGSA-N", "inchi": "InChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)/t41-,42+,43+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-,63-/m0/s1", "smiles": "C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O" }, { "compound_id": 2323986, "pref_name": "METHANESULFONYL FLUORIDE", "inchikey": "KNWQLFOXPQZGPX-UHFFFAOYSA-N", "inchi": "InChI=1S/CH3FO2S/c1-5(2,3)4/h1H3", "smiles": "CS(=O)(=O)F" }, { "compound_id": 2324487, "pref_name": "TOLEBRUTINIB", "inchikey": "KOEUOFPEZFUWRF-LJQANCHMSA-N", "inchi": "InChI=1S/C26H25N5O3/c1-2-23(32)29-16-6-7-19(17-29)30-22-14-15-28-25(27)24(22)31(26(30)33)18-10-12-21(13-11-18)34-20-8-4-3-5-9-20/h2-5,8-15,19H,1,6-7,16-17H2,(H2,27,28)/t19-/m1/s1", "smiles": "C=CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc32)C1" }, { "compound_id": 2138137, "pref_name": "AMMONIA", "inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N", "inchi": "InChI=1S/H3N/h1H3", "smiles": "N" }, { "compound_id": 2323958, "pref_name": "IDRONOXIL", "inchikey": "ZZUBHVMHNVYXRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-8,16-17H,9H2", "smiles": "Oc1ccc(C2=Cc3ccc(O)cc3OC2)cc1" }, { "compound_id": 2319992, "pref_name": "U-50488 METHANE SULFONATE", "inchikey": "OJPHNZCUXUUVKU-JAXOOIEVSA-N", "inchi": "InChI=1S/C19H26Cl2N2O.CH4O3S/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23;1-5(2,3)4/h8-9,12,17-18H,2-7,10-11,13H2,1H3;1H3,(H,2,3,4)/t17-,18-;/m1./s1", "smiles": "CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCC1.CS(=O)(=O)O" }, { "compound_id": 2322320, "pref_name": "MESTRANOL", "inchikey": "IMSSROKUHAOUJS-MJCUULBUSA-N", "inchi": "InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C" }, { "compound_id": 2320008, "pref_name": "NIDUFEXOR", "inchikey": "JYTIXGYXBIBOMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H22ClN3O4/c1-30-25-21-13-20(28)11-12-23(21)35-16-22(25)24(29-30)26(32)31(14-17-5-3-2-4-6-17)15-18-7-9-19(10-8-18)27(33)34/h2-13H,14-16H2,1H3,(H,33,34)", "smiles": "Cn1nc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)c2c1-c1cc(Cl)ccc1OC2" }, { "compound_id": 2320145, "pref_name": "RUTIN", "inchikey": "IKGXIBQEEMLURG-NVPNHPEKSA-N", "inchi": "InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1", "smiles": "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" }, { "compound_id": 2124945, "pref_name": "PERAMIVIR", "inchikey": "RFUCJKFZFXNIGB-ZBBHRWOZSA-N", "inchi": "InChI=1S/C15H28N4O4.3H2O/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23;;;/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19);3*1H2/t9-,10+,11+,12-,13+;;;/m0.../s1", "smiles": "CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1NC(=N)N.O.O.O" }, { "compound_id": 2124560, "pref_name": "MEBENDAZOLE", "inchikey": "OPXLLQIJSORQAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)", "smiles": "COC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1" }, { "compound_id": 2324003, "pref_name": "IZENCITINIB", "inchikey": "DADAEARVGOQWHV-OSYLJGHBSA-N", "inchi": "InChI=1S/C22H26N8/c1-14-10-21(29-28-14)26-20-13-19-18(4-2-8-24-19)22(27-20)25-15-11-16-5-6-17(12-15)30(16)9-3-7-23/h2,4,8,10,13,15-17H,3,5-6,9,11-12H2,1H3,(H3,25,26,27,28,29)/t15-,16-,17+", "smiles": "Cc1cc(Nc2cc3ncccc3c(N[C@H]3C[C@@H]4CC[C@H](C3)N4CCC#N)n2)n[nH]1" }, { "compound_id": 2322056, "pref_name": "SEROTONIN", "inchikey": "QZAYGJVTTNCVMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2", "smiles": "NCCc1c[nH]c2ccc(O)cc12" }, { "compound_id": 2324069, "pref_name": "BOSENTAN", "inchikey": "GJPICJJJRGTNOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)", "smiles": "COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO" }, { "compound_id": 2323933, "pref_name": "MITOGLITAZONE", "inchikey": "IRNJSRAGRIZIHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O4S/c1-2-12-5-8-15(20-10-12)16(22)11-25-14-6-3-13(4-7-14)9-17-18(23)21-19(24)26-17/h3-8,10,17H,2,9,11H2,1H3,(H,21,23,24)", "smiles": "CCc1ccc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)nc1" }, { "compound_id": 2320820, "pref_name": "MEGLUMINE METRIZOATE", "inchikey": "TXKOGNLDVKUFSI-WZTVWXICSA-N", "inchi": "InChI=1S/C12H11I3N2O4.C7H17NO5/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-3H3,(H,16,18)(H,20,21);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1", "smiles": "CC(=O)Nc1c(I)c(C(=O)O)c(I)c(N(C)C(C)=O)c1I.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO" }, { "compound_id": 2319836, "pref_name": "RUBIDIUM RB-82", "inchikey": "IGLNJRXAVVLDKE-OIOBTWANSA-N", "inchi": "InChI=1S/Rb/i1-3", "smiles": "[82Rb]" }, { "compound_id": 2125151, "pref_name": "RIFABUTIN", "inchikey": "ATEBXHFBFRCZMA-VXTBVIBXSA-N", "inchi": "InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12+,20-15+,24-14-/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1", "smiles": "CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\\C=C\\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O" }, { "compound_id": 2323656, "pref_name": "AZTREONAM LYSINE", "inchikey": "KPPBAEVZLDHCOK-JHBYREIPSA-N", "inchi": "InChI=1S/C13H17N5O8S2.C6H14N2O2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22;7-4-2-1-3-5(8)6(9)10/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25);5H,1-4,7-8H2,(H,9,10)/b17-8-;/t5-,7-;5-/m00/s1", "smiles": "C[C@H]1[C@H](NC(=O)/C(=N\\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O.NCCCC[C@H](N)C(=O)O" }, { "compound_id": 2320637, "pref_name": "ROSE BENGAL SODIUM I 131", "inchikey": "UWBXIFCTIZXXLS-PTZVIXQTSA-L", "inchi": "InChI=1S/C20H4Cl4I4O5.2Na/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28;;/h1-2,29H,(H,31,32);;/q;2*+1/p-2/i25+4,26+4;;", "smiles": "O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc([131I])c(=O)c(I)c-2oc2c(I)c([O-])c([131I])cc12.[Na+].[Na+]" }, { "compound_id": 2124877, "pref_name": "PACLITAXEL", "inchikey": "RCINICONZNJXQF-MZXODVADSA-N", "inchi": "InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1", "smiles": "CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C" }, { "compound_id": 2319888, "pref_name": "BAMETHAN SULFATE", "inchikey": "PARMADWNFXEEFC-UHFFFAOYSA-N", "inchi": "InChI=1S/2C12H19NO2.H2O4S/c2*1-2-3-8-13-9-12(15)10-4-6-11(14)7-5-10;1-5(2,3)4/h2*4-7,12-15H,2-3,8-9H2,1H3;(H2,1,2,3,4)", "smiles": "CCCCNCC(O)c1ccc(O)cc1.CCCCNCC(O)c1ccc(O)cc1.O=S(=O)(O)O" }, { "compound_id": 2320245, "pref_name": "ELUBRIXIN TOSYLATE", "inchikey": "CJAUWWGOABMMJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17Cl2FN4O4S.C7H8O3S/c18-10-4-5-13(23-17(26)22-12-3-1-2-11(20)14(12)19)15(25)16(10)29(27,28)24-8-6-21-7-9-24;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,21,25H,6-9H2,(H2,22,23,26);2-5H,1H3,(H,8,9,10)", "smiles": "Cc1ccc(S(=O)(=O)O)cc1.O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCNCC2)c1O)Nc1cccc(F)c1Cl" }, { "compound_id": 2321887, "pref_name": "SPARTEINE", "inchikey": "SLRCCWJSBJZJBV-TUVASFSCSA-N", "inchi": "InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m1/s1", "smiles": "C1CCN2C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]2C1" }, { "compound_id": 2122901, "pref_name": "ALCAFTADINE", "inchikey": "MWTBKTRZPHJQLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N3O/c1-21-9-6-15(7-10-21)18-17-5-3-2-4-14(17)8-11-22-16(13-23)12-20-19(18)22/h2-5,12-13H,6-11H2,1H3", "smiles": "CN1CCC(=C2c3ccccc3CCn3c(C=O)cnc32)CC1" }, { "compound_id": 2323702, "pref_name": "SERDEXMETHYLPHENIDATE", "inchikey": "UBZPNQRBUOBBLN-PWRODBHTSA-O", "inchi": "InChI=1S/C25H29N3O8/c1-35-24(33)21(17-8-3-2-4-9-17)20-11-5-6-13-28(20)25(34)36-16-27-12-7-10-18(14-27)22(30)26-19(15-29)23(31)32/h2-4,7-10,12,14,19-21,29H,5-6,11,13,15-16H2,1H3,(H-,26,30,31,32)/p+1/t19-,20+,21+/m0/s1", "smiles": "COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1C(=O)OC[n+]1cccc(C(=O)N[C@@H](CO)C(=O)O)c1" }, { "compound_id": 2320125, "pref_name": "BMS-863233", "inchikey": "UNDKJUKLBNARIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12ClN3O2.ClH/c15-7-3-4-10-8(6-7)11-12(20-10)14(19)18-13(17-11)9-2-1-5-16-9;/h3-4,6,9,16H,1-2,5H2,(H,17,18,19);1H", "smiles": "Cl.O=c1[nH]c(C2CCCN2)nc2c1oc1ccc(Cl)cc12" }, { "compound_id": 2319527, "pref_name": "ADL-5747", "inchikey": "XROFSGVHHSJMMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N2O3.ClH/c1-3-26(4-2)23(28)17-9-10-18(21(27)15-17)20-16-24(11-13-25-14-12-24)29-22-8-6-5-7-19(20)22;/h5-10,15-16,25,27H,3-4,11-14H2,1-2H3;1H", "smiles": "CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)c(O)c1.Cl" }, { "compound_id": 2324905, "pref_name": "JDTIC", "inchikey": "ZLVXBBHTMQJRSX-VMGNSXQWSA-N", "inchi": "InChI=1S/C28H39N3O3/c1-18(2)26(30-27(34)25-13-20-8-9-24(33)12-21(20)15-29-25)17-31-11-10-28(4,19(3)16-31)22-6-5-7-23(32)14-22/h5-9,12,14,18-19,25-26,29,32-33H,10-11,13,15-17H2,1-4H3,(H,30,34)/t19-,25+,26+,28+/m0/s1", "smiles": "CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1" }, { "compound_id": 2318972, "pref_name": "TRAXOPRODIL", "inchikey": "QEMSVZNTSXPFJA-HNAYVOBHSA-N", "inchi": "InChI=1S/C20H25NO3/c1-15(19(23)16-7-9-18(22)10-8-16)21-13-11-20(24,12-14-21)17-5-3-2-4-6-17/h2-10,15,19,22-24H,11-14H2,1H3/t15-,19+/m0/s1", "smiles": "C[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(O)(c2ccccc2)CC1" }, { "compound_id": 2321976, "pref_name": "METHYSERGIDE", "inchikey": "KPJZHOPZRAFDTN-ZRGWGRIASA-N", "inchi": "InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15+,19-/m1/s1", "smiles": "CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1" }, { "compound_id": 2131250, "pref_name": "PANTOPRAZOLE", "inchikey": "IQPSEEYGBUAQFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)", "smiles": "COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC" }, { "compound_id": 2127991, "pref_name": "RALINEPAG", "inchikey": "NPDKXVKJRHPDQT-IYARVYRRSA-N", "inchi": "InChI=1S/C23H26ClNO5/c24-19-10-12-21(13-11-19)25(20-4-2-1-3-5-20)23(28)30-15-18-8-6-17(7-9-18)14-29-16-22(26)27/h1-5,10-13,17-18H,6-9,14-16H2,(H,26,27)/t17-,18-", "smiles": "O=C(O)COC[C@H]1CC[C@H](COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)CC1" }, { "compound_id": 2137862, "pref_name": "SALICYLIC ACID PHENOL GLUCURONIDE", "inchikey": "JSCWDKKMLIQCMR-XFVPOMSTSA-N", "inchi": "InChI=1S/C13H14O9/c14-7-8(15)10(12(19)20)22-13(9(7)16)21-6-4-2-1-3-5(6)11(17)18/h1-4,7-10,13-16H,(H,17,18)(H,19,20)/t7-,8-,9+,10-,13?/m0/s1", "smiles": "O=C(O)c1ccccc1OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O" }, { "compound_id": 2124868, "pref_name": "OXYPHENBUTAZONE", "inchikey": "HFHZKZSRXITVMK-KRWDZBQOSA-N", "inchi": "InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3/t17-/m0/s1", "smiles": "CCCC[C@H]1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O" }, { "compound_id": 2137892, "pref_name": "(2S,3S,4S,5R,6S)-6-(2-((4-(3-AMINO-2-(METHYLTHIO)-3-OXOPROPYL)PHENOXY)METHYL)-1-METHYL-1H-BENZO[D]IMIDAZOL-6-YLOXY)-3,4,5-TRIHYDROXYTETRAHYDRO-2H-PYRAN-2-CARBOXYLIC ACID", "inchikey": "XIJFKAARBURGKF-JTBKRVEUSA-N", "inchi": "InChI=1S/C25H29N3O9S/c1-28-16-10-14(36-25-21(31)19(29)20(30)22(37-25)24(33)34)7-8-15(16)27-18(28)11-35-13-5-3-12(4-6-13)9-17(38-2)23(26)32/h3-8,10,17,19-22,25,29-31H,9,11H2,1-2H3,(H2,26,32)(H,33,34)/t17?,19-,20-,21+,22-,25+/m0/s1", "smiles": "CSC(Cc1ccc(OCc2nc3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3n2C)cc1)C(N)=O" }, { "compound_id": 2137978, "pref_name": "2-HYDROXYCHLOROPROPAMIDE", "inchikey": "CRTPSTLXICFKCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13ClN2O4S/c1-7(14)6-12-10(15)13-18(16,17)9-4-2-8(11)3-5-9/h2-5,7,14H,6H2,1H3,(H2,12,13,15)", "smiles": "CC(O)CNC(=O)NS(=O)(=O)c1ccc(Cl)cc1" }, { "compound_id": 2137988, "pref_name": "OLANZAPINE_N-DESMETHYL METABOLITE", "inchikey": "FHPIXVHJEIZKJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N4S/c1-11-10-12-15(20-8-6-17-7-9-20)18-13-4-2-3-5-14(13)19-16(12)21-11/h2-5,10,17,19H,6-9H2,1H3", "smiles": "Cc1cc2c(s1)Nc1ccccc1N=C2N1CCNCC1" }, { "compound_id": 2128130, "pref_name": "SAPROPTERIN", "inchikey": "FNKQXYHWGSIFBK-RPDRRWSUSA-N", "inchi": "InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6-/m0/s1", "smiles": "C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)nc(O)c2N1" }, { "compound_id": 2124984, "pref_name": "PINACIDIL", "inchikey": "AFJCNBBHEVLGCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19N5.H2O/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11;/h5-8,10H,1-4H3,(H2,15,16,17,18);1H2", "smiles": "CC(N/C(=N\\C#N)Nc1ccncc1)C(C)(C)C.O" }, { "compound_id": 2321561, "pref_name": "DOTINURAD", "inchikey": "VOFLAIHEELWYGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9Cl2NO4S/c15-9-5-8(6-10(16)13(9)18)14(19)17-7-22(20,21)12-4-2-1-3-11(12)17/h1-6,18H,7H2", "smiles": "O=C(c1cc(Cl)c(O)c(Cl)c1)N1CS(=O)(=O)c2ccccc21" }, { "compound_id": 2137675, "pref_name": "BETA-DIENESTROL", "inchikey": "NFDFQCUYFHCNBW-CCHMCBCZSA-N", "inchi": "InChI=1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3/b17-3-,18-4+", "smiles": "C/C=C(C(=C\\C)\\c1ccc(O)cc1)/c1ccc(O)cc1" }, { "compound_id": 2124708, "pref_name": "MOXIDECTIN", "inchikey": "YZBLFMPOMVTDJY-LSGXYNIPSA-N", "inchi": "InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3/b10-9+,23-12+,25-14+,27-11+,38-31+/t22-,26-,28+,29-,30-,32+,33+,34+,36-,37+/m0/s1", "smiles": "CO/N=C1\\C[C@]2(C[C@@H]3C[C@@H](C/C=C(\\C)C[C@@H](C)/C=C/C=C4\\CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@H](/C(C)=C/C(C)C)[C@H]1C" }, { "compound_id": 2324247, "pref_name": "FANAPANEL", "inchikey": "WZMQMKNCWDCCMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15F3N3O6P/c15-14(16,17)8-5-9-11(6-10(8)19-1-3-26-4-2-19)20(7-27(23,24)25)13(22)12(21)18-9/h5-6H,1-4,7H2,(H,18,21)(H2,23,24,25)", "smiles": "O=c1[nH]c2cc(C(F)(F)F)c(N3CCOCC3)cc2n(CP(=O)(O)O)c1=O" }, { "compound_id": 2124621, "pref_name": "METHENAMINE HIPPURATE", "inchikey": "ROAIXOJGRFKICW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO3.C6H12N4/c11-8(12)6-10-9(13)7-4-2-1-3-5-7;1-7-2-9-4-8(1)5-10(3-7)6-9/h1-5H,6H2,(H,10,13)(H,11,12);1-6H2", "smiles": "C1N2CN3CN1CN(C2)C3.O=C(O)CNC(=O)c1ccccc1" }, { "compound_id": 2125176, "pref_name": "ROCURONIUM BROMIDE", "inchikey": "OYTJKRAYGYRUJK-FMCCZJBLSA-M", "inchi": "InChI=1S/C32H53N2O4.BrH/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35;/h5,23-30,36H,1,6-21H2,2-4H3;1H/q+1;/p-1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-;/m0./s1", "smiles": "C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1.[Br-]" }, { "compound_id": 2321629, "pref_name": "TRICHOSTATIN", "inchikey": "RTKIYFITIVXBLE-QEQCGCAPSA-N", "inchi": "InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1", "smiles": "CC(/C=C/C(=O)NO)=C\\[C@@H](C)C(=O)c1ccc(N(C)C)cc1" }, { "compound_id": 2320721, "pref_name": "NOLPITANTIUM", "inchikey": "RPDFDSQFBCJTDY-GAQXSTBRSA-N", "inchi": "InChI=1S/C37H45Cl2N2O2/c1-28(2)43-32-11-6-8-29(24-32)25-35(42)40-19-7-14-37(27-40,31-12-13-33(38)34(39)26-31)18-23-41-20-15-36(16-21-41,17-22-41)30-9-4-3-5-10-30/h3-6,8-13,24,26,28H,7,14-23,25,27H2,1-2H3/q+1/t36?,37-,41?/m1/s1", "smiles": "CC(C)Oc1cccc(CC(=O)N2CCC[C@](CC[N+]34CCC(c5ccccc5)(CC3)CC4)(c3ccc(Cl)c(Cl)c3)C2)c1" }, { "compound_id": 2127489, "pref_name": "NAVARIXIN", "inchikey": "AFTCWZSEWTXWTL-BTQNPOSSSA-N", "inchi": "InChI=1S/C21H23N3O5.H2O/c1-5-13(15-10-9-11(2)29-15)22-16-17(20(27)19(16)26)23-14-8-6-7-12(18(14)25)21(28)24(3)4;/h6-10,13,22-23,25H,5H2,1-4H3;1H2/t13-;/m1./s1", "smiles": "CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1.O" }, { "compound_id": 2320039, "pref_name": "METACAVIR", "inchikey": "FJAOCNGVPLTSLD-NKWVEPMBSA-N", "inchi": "InChI=1S/C11H15N5O3/c1-18-10-8-9(14-11(12)15-10)16(5-13-8)7-3-2-6(4-17)19-7/h5-7,17H,2-4H2,1H3,(H2,12,14,15)/t6-,7+/m0/s1", "smiles": "COc1nc(N)nc2c1ncn2[C@H]1CC[C@@H](CO)O1" }, { "compound_id": 2125106, "pref_name": "QUETIAPINE FUMARATE", "inchikey": "VRHJBWUIWQOFLF-WLHGVMLRSA-N", "inchi": "InChI=1S/C21H25N3O2S.C4H4O4/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21;5-3(6)1-2-4(7)8/h1-8,25H,9-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+", "smiles": "O=C(O)/C=C/C(=O)O.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1" }, { "compound_id": 2128585, "pref_name": "UBROGEPANT", "inchikey": "DDOOFTLHJSMHLN-ZQHRPCGSSA-N", "inchi": "InChI=1S/C29H26F3N5O3/c1-16-20(17-6-3-2-4-7-17)11-22(26(39)37(16)15-29(30,31)32)35-25(38)19-10-18-12-28(13-23(18)34-14-19)21-8-5-9-33-24(21)36-27(28)40/h2-10,14,16,20,22H,11-13,15H2,1H3,(H,35,38)(H,33,36,40)/t16-,20-,22+,28+/m1/s1", "smiles": "C[C@@H]1[C@H](c2ccccc2)C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F" }, { "compound_id": 2320199, "pref_name": "POTASH, SULFURATED", "inchikey": "SVBPGTPJQNVAMV-UHFFFAOYSA-N", "inchi": "InChI=1S/2K.H2O3S2.S/c;;1-5(2,3)4;/h;;(H2,1,2,3,4);", "smiles": "O=S(O)(O)=S.[K]S[K]" }, { "compound_id": 2124138, "pref_name": "GUANABENZ ACETATE", "inchikey": "MCSPBPXATWBACD-GAYQJXMFSA-N", "inchi": "InChI=1S/C8H8Cl2N4.C2H4O2/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12;1-2(3)4/h1-4H,(H4,11,12,14);1H3,(H,3,4)/b13-4+;", "smiles": "CC(=O)O.N=C(N)N/N=C/c1c(Cl)cccc1Cl" }, { "compound_id": 2124795, "pref_name": "NORETHINDRONE", "inchikey": "VIKNJXKGJWUCNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3", "smiles": "C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C" }, { "compound_id": 2324882, "pref_name": "IP-2018", "inchikey": "PGUDASZQLOAZRX-DABQJJPHSA-N", "inchi": "InChI=1S/C16H17NO3/c18-16-6-2-10-1-5-13(9-15(10)20-16)19-14-7-11-3-4-12(8-14)17-11/h1-2,5-6,9,11-12,14,17H,3-4,7-8H2/t11-,12+,14-", "smiles": "O=c1ccc2ccc(O[C@H]3C[C@@H]4CC[C@H](C3)N4)cc2o1" }, { "compound_id": 2319385, "pref_name": "CARBETAPENTANE CITRATE", "inchikey": "AKJDEXBCRLOVTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H31NO3.C6H8O7/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)", "smiles": "CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1.O=C(O)CC(O)(CC(=O)O)C(=O)O" }, { "compound_id": 2322023, "pref_name": "LANOPEPDEN", "inchikey": "SWHNZGMQMGFQGW-MSOLQXFVSA-N", "inchi": "InChI=1S/C22H34FN7O4/c1-15-24-20(19(23)21(25-15)29-7-6-28-8-9-34-13-18(28)12-29)26-27-22(32)17(11-30(33)14-31)10-16-4-2-3-5-16/h14,16-18,33H,2-13H2,1H3,(H,27,32)(H,24,25,26)/t17-,18+/m1/s1", "smiles": "Cc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c(F)c(N2CCN3CCOC[C@@H]3C2)n1" }, { "compound_id": 2126827, "pref_name": "GDC-0917", "inchikey": "HSHPBORBOJIXSQ-HARLFGEKSA-N", "inchi": "InChI=1S/C29H36N6O4S/c1-18(30-2)24(36)32-23(20-12-7-4-8-13-20)29(38)35-16-9-14-21(35)25(37)34-27-22(19-10-5-3-6-11-19)33-28(40-27)26-31-15-17-39-26/h3,5-6,10-11,15,17-18,20-21,23,30H,4,7-9,12-14,16H2,1-2H3,(H,32,36)(H,34,37)/t18-,21-,23-/m0/s1", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(-c2ncco2)nc1-c1ccccc1)C1CCCCC1" }, { "compound_id": 2127986, "pref_name": "RADAFAXINE", "inchikey": "RCOBKSKAZMVBHT-TVQRCGJNSA-N", "inchi": "InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1", "smiles": "C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1" }, { "compound_id": 2127785, "pref_name": "PF-05175157", "inchikey": "BDXXSFOJPYSYOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27N5O2/c1-14(2)28-21-17(13-24-28)11-23(12-20(21)29)6-8-27(9-7-23)22(30)16-4-5-18-19(10-16)26-15(3)25-18/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,25,26)", "smiles": "Cc1nc2ccc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2[nH]1" }, { "compound_id": 2324377, "pref_name": "LANDIOLOL", "inchikey": "WMDSZGFJQKSLLH-RBBKRZOGSA-N", "inchi": "InChI=1S/C25H39N3O8/c1-25(2)35-18-22(36-25)17-34-23(30)8-5-19-3-6-21(7-4-19)33-16-20(29)15-26-9-10-27-24(31)28-11-13-32-14-12-28/h3-4,6-7,20,22,26,29H,5,8-18H2,1-2H3,(H,27,31)/t20-,22+/m0/s1", "smiles": "CC1(C)OC[C@@H](COC(=O)CCc2ccc(OC[C@@H](O)CNCCNC(=O)N3CCOCC3)cc2)O1" }, { "compound_id": 2324201, "pref_name": "TETOMILAST", "inchikey": "XDBHURGONHZNJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O4S/c1-3-24-16-9-8-12(10-17(16)25-4-2)18-21-15(11-26-18)13-6-5-7-14(20-13)19(22)23/h5-11H,3-4H2,1-2H3,(H,22,23)", "smiles": "CCOc1ccc(-c2nc(-c3cccc(C(=O)O)n3)cs2)cc1OCC" }, { "compound_id": 2125512, "pref_name": "TRETINOIN", "inchikey": "SHGAZHPCJJPHSC-YCNIQYBTSA-N", "inchi": "InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+", "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1" }, { "compound_id": 2125229, "pref_name": "SERTRALINE HYDROCHLORIDE", "inchikey": "BLFQGGGGFNSJKA-XHXSRVRCSA-N", "inchi": "InChI=1S/C17H17Cl2N.ClH/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;/h2-6,8,10,12,17,20H,7,9H2,1H3;1H/t12-,17-;/m0./s1", "smiles": "CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl" }, { "compound_id": 2128602, "pref_name": "URAPIDIL", "inchikey": "ICMGLRUYEQNHPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3", "smiles": "COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1" }, { "compound_id": 2126354, "pref_name": "CURCUMIN", "inchikey": "ZIUSSTSXXLLKKK-KOBPDPAPSA-N", "inchi": "InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,22,24-25H,1-2H3/b7-3+,8-4+,16-13-", "smiles": "COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O" }, { "compound_id": 2124678, "pref_name": "MIGALASTAT HYDROCHLORIDE", "inchikey": "ZJIHMALTJRDNQI-OLALXQGDSA-N", "inchi": "InChI=1S/C6H13NO4.ClH/c8-2-3-5(10)6(11)4(9)1-7-3;/h3-11H,1-2H2;1H/t3-,4+,5+,6-;/m1./s1", "smiles": "Cl.OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O" }, { "compound_id": 2123113, "pref_name": "AZACITIDINE", "inchikey": "NMUSYJAQQFHJEW-KVTDHHQDSA-N", "inchi": "InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1", "smiles": "Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1" }, { "compound_id": 2128132, "pref_name": "SARCOSINE", "inchikey": "FSYKKLYZXJSNPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)", "smiles": "CNCC(=O)O" }, { "compound_id": 2319538, "pref_name": "AGATOLIMOD", "inchikey": "OKYYOKGIPDRZJA-CPSXWDTOSA-N", "inchi": 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"smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=S)O[C@H]3C[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(O)(=S)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(O)(=S)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(O)(=S)O[C@H]3C[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(O)(=S)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(O)(=S)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(O)(=S)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(O)(=S)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(O)(=S)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(O)(=S)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(O)(=S)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(O)(=S)O[C@H]3C[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(O)(=S)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(O)(=S)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(O)(=S)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(O)(=S)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(O)(=S)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(O)(=S)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(O)(=S)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(O)(=S)O[C@H]3C[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(O)(=S)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(O)(=S)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(O)(=S)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3CO)O2)c(=O)[nH]c1=O" }, { "compound_id": 2321711, "pref_name": "IODOHIPPURATE SODIUM I 123", "inchikey": "XYITYKDGJLHYPW-TWDNZPFZSA-M", "inchi": "InChI=1S/C9H8INO3.Na/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13;/h1-4H,5H2,(H,11,14)(H,12,13);/q;+1/p-1/i10-4;", "smiles": "O=C([O-])CNC(=O)c1ccccc1[123I].[Na+]" }, { "compound_id": 2126770, "pref_name": "FOSAPREPITANT", "inchikey": "BARDROPHSZEBKC-OITMNORJSA-N", "inchi": "InChI=1S/C23H22F7N4O6P/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38)/t12-,19+,20-/m1/s1", "smiles": "C[C@@H](O[C@H]1OCCN(Cc2nn(P(=O)(O)O)c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1" }, { "compound_id": 2137867, "pref_name": "SULFONIUM ION OF N-ACETYL-L-LYSINE", "inchikey": "GVQJWESJDAFSBN-UHFFFAOYSA-O", "inchi": "InChI=1S/C9H15NO3S/c1-7(11)10-8(9(12)13)6-14-4-2-3-5-14/h8H,2-6H2,1H3,(H-,10,11,12,13)/p+1", "smiles": "CC(=O)NC(C[S+]1CCCC1)C(=O)O" }, { "compound_id": 2124225, "pref_name": "HYDROXYCHLOROQUINE SULFATE", "inchikey": "JCBIVZZPXRZKTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26ClN3O.H2O4S/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18;1-5(2,3)4/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21);(H2,1,2,3,4)", "smiles": "CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=S(=O)(O)O" }, { "compound_id": 2127318, "pref_name": "MELATONIN", "inchikey": "DRLFMBDRBRZALE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)", "smiles": "COc1ccc2[nH]cc(CCNC(C)=O)c2c1" }, { "compound_id": 2320354, "pref_name": "ELESCLOMOL", "inchikey": "BKJIXTWSNXCKJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N4O2S2/c1-22(18(26)14-9-5-3-6-10-14)20-16(24)13-17(25)21-23(2)19(27)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3,(H,20,24)(H,21,25)", "smiles": "CN(NC(=O)CC(=O)NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1" }, { "compound_id": 2322289, "pref_name": "PIRBUTEROL HYDROCHLORIDE", "inchikey": "XIDFCZTVVCWBGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N2O3.2ClH/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8;;/h4-5,11,13,15-17H,6-7H2,1-3H3;2*1H", "smiles": "CC(C)(C)NCC(O)c1ccc(O)c(CO)n1.Cl.Cl" }, { "compound_id": 2124995, "pref_name": "PIRFENIDONE", "inchikey": "ISWRGOKTTBVCFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO/c1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3", "smiles": "Cc1ccc(=O)n(-c2ccccc2)c1" }, { "compound_id": 2124633, "pref_name": "METHSCOPOLAMINE BROMIDE", "inchikey": "CXYRUNPLKGGUJF-XKTSLVMZSA-M", "inchi": "InChI=1S/C18H24NO4.BrH/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11;/h3-7,12-17,20H,8-10H2,1-2H3;1H/q+1;/p-1/t12-,13-,14+,15+,16-,17+;/m1./s1", "smiles": "C[N+]1(C)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@@H]21.[Br-]" }, { "compound_id": 2123361, "pref_name": "CEFPIRAMIDE SODIUM", "inchikey": "RIWWMGQFMUUYIY-ALLHVENQSA-M", "inchi": "InChI=1S/C25H24N8O7S2.Na/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2;/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40);/q;+1/p-1/t17-,18-,23-;/m1./s1", "smiles": "Cc1cc(O)c(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)cn1.[Na+]" }, { "compound_id": 2126486, "pref_name": "DIPYRONE", "inchikey": "UNZIDPIPYUMVPA-UHFFFAOYSA-M", "inchi": "InChI=1S/C13H17N3O4S.Na.H2O/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11;;/h4-8H,9H2,1-3H3,(H,18,19,20);;1H2/q;+1;/p-1", "smiles": "Cc1c(N(C)CS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C.O.[Na+]" }, { "compound_id": 2321752, "pref_name": "ALLICIN", "inchikey": "JDLKFOPOAOFWQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2", "smiles": "C=CCS[S+]([O-])CC=C" }, { "compound_id": 2320537, "pref_name": "IBEZAPOLSTAT", "inchikey": "DEGSGBKTODESHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20Cl2N6O2/c19-13-2-1-12(9-14(13)20)10-21-18-23-16-15(17(27)24-18)26(11-22-16)4-3-25-5-7-28-8-6-25/h1-2,9,11H,3-8,10H2,(H2,21,23,24,27)", "smiles": "O=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2ncn(CCN3CCOCC3)c12" }, { "compound_id": 2132833, "pref_name": "CPI 613", "inchikey": "ZYRLHJIMTROTBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28O2S2/c23-22(24)14-8-7-13-21(26-18-20-11-5-2-6-12-20)15-16-25-17-19-9-3-1-4-10-19/h1-6,9-12,21H,7-8,13-18H2,(H,23,24)", "smiles": "O=C(O)CCCCC(CCSCc1ccccc1)SCc1ccccc1" }, { "compound_id": 2125058, "pref_name": "PRIMIDONE", "inchikey": "DQMZLTXERSFNPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)", "smiles": "CCC1(c2ccccc2)C(=O)NCNC1=O" }, { "compound_id": 2321439, "pref_name": "EPETRABOROLE", "inchikey": "FXQIIDINBDJDKL-SNVBAGLBSA-N", "inchi": "InChI=1S/C11H16BNO4/c13-7-10-8-3-1-4-9(16-6-2-5-14)11(8)12(15)17-10/h1,3-4,10,14-15H,2,5-7,13H2/t10-/m1/s1", "smiles": "NC[C@H]1OB(O)c2c(OCCCO)cccc21" }, { "compound_id": 2320958, "pref_name": "METILDIGOXIN", "inchikey": "IYJMSDVSVHDVGT-PEQKVOOWSA-N", "inchi": "InChI=1S/C42H66O14/c1-20-37(49-6)29(43)16-35(51-20)55-39-22(3)53-36(18-31(39)45)56-38-21(2)52-34(17-30(38)44)54-25-9-11-40(4)24(14-25)7-8-27-28(40)15-32(46)41(5)26(10-12-42(27,41)48)23-13-33(47)50-19-23/h13,20-22,24-32,34-39,43-46,48H,7-12,14-19H2,1-6H3/t20-,21-,22-,24-,25+,26-,27-,28+,29+,30+,31+,32-,34+,35+,36+,37-,38-,39-,40+,41+,42+/m1/s1", "smiles": "CO[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](O)[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C" }, { "compound_id": 2320411, "pref_name": "AZD-1390", "inchikey": "VQSZIPCGAGVRRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H32FN5O2/c1-18(2)33-26-21-14-20(22(28)15-23(21)29-17-24(26)31(3)27(33)34)19-8-9-25(30-16-19)35-13-7-12-32-10-5-4-6-11-32/h8-9,14-18H,4-7,10-13H2,1-3H3", "smiles": "CC(C)n1c(=O)n(C)c2cnc3cc(F)c(-c4ccc(OCCCN5CCCCC5)nc4)cc3c21" }, { "compound_id": 2123027, "pref_name": "ANISINDIONE", "inchikey": "XRCFXMGQEVUZFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O3/c1-19-11-8-6-10(7-9-11)14-15(17)12-4-2-3-5-13(12)16(14)18/h2-9,14H,1H3", "smiles": "COc1ccc(C2C(=O)c3ccccc3C2=O)cc1" }, { "compound_id": 2126707, "pref_name": "FESOTERODINE", "inchikey": "DCCSDBARQIPTGU-HSZRJFAPSA-N", "inchi": "InChI=1S/C26H37NO3/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3/t23-/m1/s1", "smiles": "CC(C)C(=O)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1" }, { "compound_id": 2324812, "pref_name": "FE 203799", "inchikey": "AVYLMJODKHVQHD-WFOXQDBGSA-N", "inchi": "InChI=1S/C172H263N43O52/c1-23-28-50-103(191-148(244)107(55-57-128(225)226)192-157(253)119(72-131(231)232)205-164(260)123(80-217)208-154(250)113(64-95-43-32-29-33-44-95)201-163(259)122(79-216)189-127(224)78-184-145(241)118(71-130(229)230)188-126(223)77-183-144(240)101(174)68-99-76-180-81-185-99)146(242)199-115(66-97-47-36-31-37-48-97)162(258)214-140(94(22)220)171(267)212-136(88(16)26-4)167(263)206-111(62-84(10)11)153(249)204-121(74-133(235)236)158(254)197-110(61-83(8)9)152(248)196-109(60-82(6)7)151(247)187-90(18)142(238)186-91(19)143(239)190-105(53-42-59-181-172(178)179)147(243)203-120(73-132(233)234)159(255)200-114(65-96-45-34-30-35-46-96)161(257)211-135(87(15)25-3)166(262)207-117(69-125(176)222)156(252)202-116(67-98-75-182-102-51-39-38-49-100(98)102)155(251)198-112(63-85(12)13)160(256)210-134(86(14)24-2)165(261)194-106(54-56-124(175)221)150(246)213-138(92(20)218)169(265)193-104(52-40-41-58-173)149(245)209-137(89(17)27-5)168(264)215-139(93(21)219)170(266)195-108(141(177)237)70-129(227)228/h29-39,43-49,51,75-76,81-94,101,103-123,134-140,182,216-220H,23-28,40-42,50,52-74,77-80,173-174H2,1-22H3,(H2,175,221)(H2,176,222)(H2,177,237)(H,180,185)(H,183,240)(H,184,241)(H,186,238)(H,187,247)(H,188,223)(H,189,224)(H,190,239)(H,191,244)(H,192,253)(H,193,265)(H,194,261)(H,195,266)(H,196,248)(H,197,254)(H,198,251)(H,199,242)(H,200,255)(H,201,259)(H,202,252)(H,203,243)(H,204,249)(H,205,260)(H,206,263)(H,207,262)(H,208,250)(H,209,245)(H,210,256)(H,211,257)(H,212,267)(H,213,246)(H,214,258)(H,215,264)(H,225,226)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H4,178,179,181)/t86-,87-,88-,89-,90-,91-,92+,93+,94+,101-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115+,116-,117-,118-,119-,120-,121-,122-,123-,134-,135-,136-,137-,138-,139-,140-/m0/s1", "smiles": "CCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O" }, { "compound_id": 2138121, "pref_name": "CHLORPROMAZINE SULFOXIDE", "inchikey": "QEPPAOXKZOTMPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19ClN2OS/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)22(21)17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3", "smiles": "CN(C)CCCN1c2ccccc2[S+]([O-])c2ccc(Cl)cc21" }, { "compound_id": 2126206, "pref_name": "CENOBAMATE", "inchikey": "GFHAXPJGXSQLPT-VIFPVBQESA-N", "inchi": "InChI=1S/C10H10ClN5O2/c11-8-4-2-1-3-7(8)9(18-10(12)17)5-16-14-6-13-15-16/h1-4,6,9H,5H2,(H2,12,17)/t9-/m0/s1", "smiles": "NC(=O)O[C@@H](Cn1ncnn1)c1ccccc1Cl" }, { "compound_id": 2128219, "pref_name": "SJG-136", "inchikey": "RWZVMMQNDHPRQD-SFTDATJTSA-N", "inchi": "InChI=1S/C31H32N4O6/c1-18-8-20-14-32-24-12-28(26(38-3)10-22(24)30(36)34(20)16-18)40-6-5-7-41-29-13-25-23(11-27(29)39-4)31(37)35-17-19(2)9-21(35)15-33-25/h10-15,20-21H,1-2,5-9,16-17H2,3-4H3/t20-,21-/m0/s1", "smiles": "C=C1C[C@H]2C=Nc3cc(OCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C=N5)c(OC)cc3C(=O)N2C1" }, { "compound_id": 2322209, "pref_name": "XENON XE 133", "inchikey": "FHNFHKCVQCLJFQ-NJFSPNSNSA-N", "inchi": "InChI=1S/Xe/i1+2", "smiles": "[133Xe]" }, { "compound_id": 2319470, "pref_name": "LANOPEPDEN MESYLATE", "inchikey": "UNGNACZMQRGYNV-URBRKQAFSA-N", "inchi": "InChI=1S/C22H34FN7O4.CH4O3S/c1-15-24-20(19(23)21(25-15)29-7-6-28-8-9-34-13-18(28)12-29)26-27-22(32)17(11-30(33)14-31)10-16-4-2-3-5-16;1-5(2,3)4/h14,16-18,33H,2-13H2,1H3,(H,27,32)(H,24,25,26);1H3,(H,2,3,4)/t17-,18+;/m1./s1", "smiles": "CS(=O)(=O)O.Cc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c(F)c(N2CCN3CCOC[C@@H]3C2)n1" }, { "compound_id": 2319418, "pref_name": "RIMITEROL", "inchikey": "IYMMESGOJVNCKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO3/c14-10-5-4-8(7-11(10)15)12(16)9-3-1-2-6-13-9/h4-5,7,9,12-16H,1-3,6H2", "smiles": "Oc1ccc(C(O)C2CCCCN2)cc1O" }, { "compound_id": 2127176, "pref_name": "LEUCOVORIN", "inchikey": "VVIAGPKUTFNRDU-ABLWVSNPSA-N", "inchi": "InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12?,13-/m0/s1", "smiles": "Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O" }, { "compound_id": 2321799, "pref_name": "XIMELAGATRAN", "inchikey": "ZXIBCJHYVWYIKI-PZJWPPBQSA-N", "inchi": "InChI=1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)/t19-,21+/m0/s1", "smiles": "CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=N\\O)cc1)C1CCCCC1" }, { "compound_id": 2321516, "pref_name": "TOLUENE", "inchikey": "YXFVVABEGXRONW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3", "smiles": "Cc1ccccc1" }, { "compound_id": 2123397, "pref_name": "CHLOPHEDIANOL HYDROCHLORIDE", "inchikey": "XYGSFNHCFFAJPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20ClNO.ClH/c1-19(2)13-12-17(20,14-8-4-3-5-9-14)15-10-6-7-11-16(15)18;/h3-11,20H,12-13H2,1-2H3;1H", "smiles": "CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl.Cl" }, { "compound_id": 2320650, "pref_name": "THONZONIUM BROMIDE", "inchikey": "WBWDWFZTSDZAIG-UHFFFAOYSA-M", "inchi": "InChI=1S/C32H55N4O.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30;/h19-25H,5-18,26-29H2,1-4H3;1H/q+1;/p-1", "smiles": "CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1.[Br-]" }, { "compound_id": 2319083, "pref_name": "LODOXAMIDE", "inchikey": "RVGLGHVJXCETIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H6ClN3O6/c12-7-5(14-8(16)10(18)19)1-4(3-13)2-6(7)15-9(17)11(20)21/h1-2H,(H,14,16)(H,15,17)(H,18,19)(H,20,21)", "smiles": "N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1" }, { "compound_id": 2126692, "pref_name": "FENFLURAMINE HYDROCHLORIDE", "inchikey": "ZXKXJHAOUFHNAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16F3N.ClH/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15;/h4-6,8-9,16H,3,7H2,1-2H3;1H", "smiles": "CCNC(C)Cc1cccc(C(F)(F)F)c1.Cl" }, { "compound_id": 2137724, "pref_name": "5 BETA,3 BETA-TETRAHYDRONORETHINDRONE SULFATE CONJUGATE", "inchikey": "CQXVLZHFSPUCGL-GZZXEUMKSA-N", "inchi": "InChI=1S/C20H30O5S/c1-3-20(21)11-9-18-17-6-4-13-12-14(25-26(22,23)24)5-7-15(13)16(17)8-10-19(18,20)2/h1,13-18,21H,4-12H2,2H3,(H,22,23,24)/t13-,14+,15+,16-,17-,18+,19+,20+/m1/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OS(=O)(=O)O)CC[C@@H]4[C@H]3CC[C@@]21C" }, { "compound_id": 2128315, "pref_name": "SX-682", "inchikey": "SDUDZBCEHIZMFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14BF4N3O4S/c21-13-1-3-14(4-2-13)27-17(28)12-8-25-18(26-9-12)32-10-11-7-15(31-19(22,23)24)5-6-16(11)20(29)30/h1-9,29-30H,10H2,(H,27,28)", "smiles": "O=C(Nc1ccc(F)cc1)c1cnc(SCc2cc(OC(F)(F)F)ccc2B(O)O)nc1" }, { "compound_id": 2124692, "pref_name": "MITOXANTRONE HYDROCHLORIDE", "inchikey": "ZAHQPTJLOCWVPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N4O6.2ClH/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32;;/h1-4,23-30H,5-12H2;2*1H", "smiles": "Cl.Cl.O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21" }, { "compound_id": 2137781, "pref_name": "BENZYLPENICILLOIC ACID", "inchikey": "HCYWNSXLUZRKJX-RWMBFGLXSA-N", "inchi": "InChI=1S/C16H20N2O5S/c1-16(2)12(15(22)23)18-13(24-16)11(14(20)21)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/t11-,12-,13+/m0/s1", "smiles": "CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)O)N[C@H]1C(=O)O" }, { "compound_id": 2127460, "pref_name": "MYCOPHENOLATE SODIUM", "inchikey": "DOZYTHNHLLSNIK-JOKMOOFLSA-M", "inchi": "InChI=1S/C17H20O6.Na/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3;/h4,20H,5-8H2,1-3H3,(H,18,19);/q;+1/p-1/b9-4+;", "smiles": "COc1c(C)c2c(c(O)c1C/C=C(\\C)CCC(=O)[O-])C(=O)OC2.[Na+]" }, { "compound_id": 2127306, "pref_name": "MEBEVERINE", "inchikey": "VYVKHNNGDFVQGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H35NO5/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5/h9-14,18-19H,6-8,15-17H2,1-5H3", "smiles": "CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc1ccc(OC)cc1" }, { "compound_id": 2321514, "pref_name": "TIAPROFENIC ACID", "inchikey": "GUHPRPJDBZHYCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O3S/c1-9(14(16)17)11-7-8-12(18-11)13(15)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)", "smiles": "CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1" }, { "compound_id": 2320872, "pref_name": "CITICOLINE SODIUM", "inchikey": "YWAFNFGRBBBSPD-OCMLZEEQSA-M", "inchi": "InChI=1S/C14H26N4O11P2.Na/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21;/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25);/q;+1/p-1/t9-,11-,12-,13-;/m1./s1", "smiles": "C[N+](C)(C)CCOP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O.[Na+]" }, { "compound_id": 2320176, "pref_name": "PHYTIC ACID", "inchikey": "IMQLKJBTEOYOSI-GPIVLXJGSA-N", "inchi": "InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-", "smiles": "O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O" }, { "compound_id": 2319898, "pref_name": "BENZQUINAMIDE", "inchikey": "JSZILQVIPPROJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3", "smiles": "CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O" }, { "compound_id": 2123687, "pref_name": "DICLOFENAC SODIUM", "inchikey": "KPHWPUGNDIVLNH-UHFFFAOYSA-M", "inchi": "InChI=1S/C14H11Cl2NO2.Na/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;/h1-7,17H,8H2,(H,18,19);/q;+1/p-1", "smiles": "O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+]" }, { "compound_id": 2321002, "pref_name": "LUVADAXISTAT", "inchikey": "QBQMUMMSYHUDFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11F3N2O2/c14-13(15,16)9-4-1-8(2-5-9)3-6-10-7-11(19)12(20)18-17-10/h1-2,4-5,7H,3,6H2,(H,17,19)(H,18,20)", "smiles": "O=c1[nH]nc(CCc2ccc(C(F)(F)F)cc2)cc1O" }, { "compound_id": 2127132, "pref_name": "LANABECESTAT", "inchikey": "WKDNQONLGXOZRG-HRNNMHKYSA-N", "inchi": "InChI=1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)/t22-,25-,26-/m0/s1", "smiles": "CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)[C@]2(CC[C@H](OC)CC2)C3)c1" }, { "compound_id": 2123744, "pref_name": "DOPAMINE HYDROCHLORIDE", "inchikey": "CTENFNNZBMHDDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO2.ClH/c9-4-3-6-1-2-7(10)8(11)5-6;/h1-2,5,10-11H,3-4,9H2;1H", "smiles": "Cl.NCCc1ccc(O)c(O)c1" }, { "compound_id": 2324371, "pref_name": "METAPROTERENOL SULFATE", "inchikey": "MKFFGUZYVNDHIH-UHFFFAOYSA-N", "inchi": "InChI=1S/2C11H17NO3.H2O4S/c2*1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8;1-5(2,3)4/h2*3-5,7,11-15H,6H2,1-2H3;(H2,1,2,3,4)", "smiles": "CC(C)NCC(O)c1cc(O)cc(O)c1.CC(C)NCC(O)c1cc(O)cc(O)c1.O=S(=O)(O)O" }, { "compound_id": 2125001, "pref_name": "PLAZOMICIN SULFATE", "inchikey": "SFTBRKHJMASSAP-BGJNVEJLSA-N", "inchi": "InChI=1S/C25H48N6O10.H2O4S/c1-25(37)11-38-24(18(35)21(25)29-2)41-20-15(31-22(36)16(33)5-6-26)9-14(28)19(17(20)34)40-23-13(27)4-3-12(39-23)10-30-7-8-32;1-5(2,3)4/h3,13-21,23-24,29-30,32-35,37H,4-11,26-28H2,1-2H3,(H,31,36);(H2,1,2,3,4)/t13-,14+,15-,16+,17+,18-,19-,20+,21-,23-,24-,25+;/m1./s1", "smiles": "CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CNCCO)=CC[C@H]3N)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CCN)OC[C@]1(C)O.O=S(=O)(O)O" }, { "compound_id": 2320681, "pref_name": "GSK163090", "inchikey": "ANGUXJDGJCHGOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H29N5O/c1-19-8-9-22-23(27-19)6-3-7-24(22)29-16-14-28(15-17-29)12-10-20-4-2-5-21(18-20)30-13-11-26-25(30)31/h2-9,18H,10-17H2,1H3,(H,26,31)", "smiles": "Cc1ccc2c(N3CCN(CCc4cccc(N5CCNC5=O)c4)CC3)cccc2n1" }, { "compound_id": 2128546, "pref_name": "TRIHEXYPHENIDYL", "inchikey": "HWHLPVGTWGOCJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2", "smiles": "OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1" }, { "compound_id": 2125528, "pref_name": "TRIFLURIDINE", "inchikey": "VSQQQLOSPVPRAZ-RRKCRQDMSA-N", "inchi": "InChI=1S/C10H11F3N2O5/c11-10(12,13)4-2-15(9(19)14-8(4)18)7-1-5(17)6(3-16)20-7/h2,5-7,16-17H,1,3H2,(H,14,18,19)/t5-,6+,7+/m0/s1", "smiles": "O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F" }, { "compound_id": 2126422, "pref_name": "DEOXYCYTIDINE", "inchikey": "CKTSBUTUHBMZGZ-SHYZEUOFSA-N", "inchi": "InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1", "smiles": "Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1" }, { "compound_id": 2319321, "pref_name": "RAMOSETRON HYDROCHLORIDE", "inchikey": "XIXYTCLDXQRHJO-RFVHGSKJSA-N", "inchi": "InChI=1S/C17H17N3O.ClH/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14;/h2-5,9-11H,6-8H2,1H3,(H,18,19);1H/t11-;/m1./s1", "smiles": "Cl.Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21" }, { "compound_id": 2320909, "pref_name": "METHANDROSTENOLONE", "inchikey": "XWALNWXLMVGSFR-HLXURNFRSA-N", "inchi": "InChI=1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,12,15-17,22H,4-5,7-8,10-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1", "smiles": "C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O" }, { "compound_id": 2126693, "pref_name": "FENOBAM", "inchikey": "UNFQKKSADLVQJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11ClN4O2.H2O/c1-16-6-9(17)14-10(16)15-11(18)13-8-4-2-3-7(12)5-8;/h2-5H,6H2,1H3,(H2,13,14,15,17,18);1H2", "smiles": "CN1CC(=O)N=C1NC(=O)Nc1cccc(Cl)c1.O" }, { "compound_id": 2124922, "pref_name": "PENBUTOLOL SULFATE", "inchikey": "KTXVDQNRHZQBOR-RSAXXLAASA-N", "inchi": "InChI=1S/C18H29NO2.H2O4S/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14;1-5(2,3)4/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3;(H2,1,2,3,4)/t15-;/m0./s1", "smiles": "CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1.O=S(=O)(O)O" }, { "compound_id": 2124624, "pref_name": "METHIXENE HYDROCHLORIDE", "inchikey": "RAOHHYUBMJLHNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23NS.ClH.H2O/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20;;/h2-5,8-11,15,18H,6-7,12-14H2,1H3;1H;1H2", "smiles": "CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1.Cl.O" }, { "compound_id": 2324403, "pref_name": ".ALPHA.-R-LIPOIC ACID CHOLINE ESTER", "inchikey": "BJNSJJXGLIMYAJ-GFCCVEGCSA-N", "inchi": "InChI=1S/C13H26NO2S2/c1-14(2,3)9-10-16-13(15)7-5-4-6-12-8-11-17-18-12/h12H,4-11H2,1-3H3/q+1/t12-/m1/s1", "smiles": "C[N+](C)(C)CCOC(=O)CCCC[C@@H]1CCSS1" }, { "compound_id": 2123205, "pref_name": "BIPERIDEN HYDROCHLORIDE", "inchikey": "RDNLAULGBSQZMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H29NO.ClH/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17;/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2;1H", "smiles": "Cl.OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2" }, { "compound_id": 2128700, "pref_name": "VS-5584", "inchikey": "DBXGGXLBTWZXBB-MRXNPFEDSA-N", "inchi": "InChI=1S/C21H14F2N6O2/c22-11-4-5-14-17(8-11)28(10-25-14)20-24-9-15-19(27-20)29(21(30)26-15)16-6-7-31-18-12(16)2-1-3-13(18)23/h1-5,8-10,16H,6-7H2,(H,26,30)/t16-/m1/s1", "smiles": "O=c1[nH]c2cnc(-n3cnc4ccc(F)cc43)nc2n1[C@@H]1CCOc2c(F)cccc21" }, { "compound_id": 2138293, "pref_name": "CYCLOSPORINE_M1", "inchikey": "ODPRYBDBGFBROY-ANCDGSCPSA-N", "inchi": "InChI=1S/C62H111N11O13/c1-25-27-28-39(13)51(75)50-55(79)65-42(26-2)57(81)67(18)33-47(74)68(19)43(29-34(3)4)54(78)66-48(37(9)10)60(84)69(20)44(30-35(5)6)53(77)63-40(14)52(76)64-41(15)56(80)71(22)46(32-62(16,17)86)59(83)70(21)45(31-36(7)8)58(82)72(23)49(38(11)12)61(85)73(50)24/h25,27,34-46,48-51,75,86H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t39-,40+,41-,42+,43+,44+,45+,46+,48+,49+,50+,51-/m1/s1", "smiles": "C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)(C)O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C" }, { "compound_id": 2125085, "pref_name": "PROPYLTHIOURACIL", "inchikey": "KNAHARQHSZJURB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)", "smiles": "CCCc1cc(=O)[nH]c(=S)[nH]1" }, { "compound_id": 2137951, "pref_name": "RO 44-3888", "inchikey": "BHOGTSLQMNCJHA-NSHDSACASA-N", "inchi": "InChI=1S/C18H24N4O5/c1-11(21-17(25)13-4-2-12(3-5-13)16(19)20)18(26)22-8-6-14(7-9-22)27-10-15(23)24/h2-5,11,14H,6-10H2,1H3,(H3,19,20)(H,21,25)(H,23,24)/t11-/m0/s1", "smiles": "C[C@H](NC(=O)c1ccc(C(=N)N)cc1)C(=O)N1CCC(OCC(=O)O)CC1" }, { "compound_id": 2326298, "pref_name": "ASCIMINIB HYDROCHLORIDE", "inchikey": "HGCOOPLEWPBLOY-PFEQFJNWSA-N", "inchi": "InChI=1S/C20H18ClF2N5O3.ClH/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28;/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30);1H/t14-;/m1./s1", "smiles": "Cl.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cc[nH]n2)c1" }, { "compound_id": 2126295, "pref_name": "COBIPROSTONE", "inchikey": "SDDSJMXGJNWMJY-BRHAQHMBSA-N", "inchi": "InChI=1S/C21H34F2O5/c1-3-14(2)13-20(22,23)21(27)11-10-16-15(17(24)12-18(16)28-21)8-6-4-5-7-9-19(25)26/h14-16,18,27H,3-13H2,1-2H3,(H,25,26)/t14-,15+,16+,18+,21+/m0/s1", "smiles": "CC[C@H](C)CC(F)(F)[C@@]1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)O)O1" }, { "compound_id": 2138333, "pref_name": "5-OH VALPROIC ACID", "inchikey": "ZIWBCJXKYKOLJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O3/c1-2-4-7(8(10)11)5-3-6-9/h7,9H,2-6H2,1H3,(H,10,11)", "smiles": "CCCC(CCCO)C(=O)O" }, { "compound_id": 2124654, "pref_name": "METIPRANOLOL HYDROCHLORIDE", "inchikey": "BLWNYSZZZWQCKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27NO4.ClH/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4;/h7,10,15,18,20H,8-9H2,1-6H3;1H", "smiles": "CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C.Cl" }, { "compound_id": 2324534, "pref_name": "BI 653048", "inchikey": "AUIFRJWXYUNPPV-QFIPXVFZSA-N", "inchi": "InChI=1S/C23H25F4N3O4S/c1-4-35(33,34)19-8-13-7-15(30-18(13)11-29-19)10-22(32,23(25,26)27)12-21(2,3)17-6-5-14(24)9-16(17)20(28)31/h5-9,11,30,32H,4,10,12H2,1-3H3,(H2,28,31)/t22-/m0/s1", "smiles": "CCS(=O)(=O)c1cc2cc(C[C@](O)(CC(C)(C)c3ccc(F)cc3C(N)=O)C(F)(F)F)[nH]c2cn1" }, { "compound_id": 2323914, "pref_name": "OXYMETAZOLINE", "inchikey": "WYWIFABBXFUGLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)", "smiles": "Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1" }, { "compound_id": 2319491, "pref_name": "TROFINETIDE", "inchikey": "BUSXWGRAOZQTEY-SDBXPKJASA-N", "inchi": "InChI=1S/C13H21N3O6/c1-13(5-2-6-16(13)9(17)7-14)12(22)15-8(11(20)21)3-4-10(18)19/h8H,2-7,14H2,1H3,(H,15,22)(H,18,19)(H,20,21)/t8-,13-/m0/s1", "smiles": "C[C@@]1(C(=O)N[C@@H](CCC(=O)O)C(=O)O)CCCN1C(=O)CN" }, { "compound_id": 2127396, "pref_name": "MK-0893", "inchikey": "DNTVJEMGHBIUMW-IBGZPJMESA-N", "inchi": "InChI=1S/C32H27Cl2N3O4/c1-19(20-3-5-21(6-4-20)32(40)35-12-11-31(38)39)37-30(18-29(36-37)25-14-26(33)17-27(34)15-25)24-8-7-23-16-28(41-2)10-9-22(23)13-24/h3-10,13-19H,11-12H2,1-2H3,(H,35,40)(H,38,39)/t19-/m0/s1", "smiles": "COc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1" }, { "compound_id": 2320070, "pref_name": "PROPANTHELINE", "inchikey": "VVWYOYDLCMFIEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H30NO3/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22/h6-13,16-17,22H,14-15H2,1-5H3/q+1", "smiles": "CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C" }, { "compound_id": 2319833, "pref_name": "KETAZOLAM", "inchikey": "PWAJCNITSBZRBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17ClN2O3/c1-13-10-18(24)23-12-19(25)22(2)17-9-8-15(21)11-16(17)20(23,26-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3", "smiles": "CC1=CC(=O)N2CC(=O)N(C)c3ccc(Cl)cc3C2(c2ccccc2)O1" }, { "compound_id": 2323643, "pref_name": "VACTOSERTIB", "inchikey": "FJCDSQATIJKQKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18FN7/c1-14-5-4-8-18(27-14)22-21(15-9-10-20-25-13-26-30(20)12-15)28-19(29-22)11-24-17-7-3-2-6-16(17)23/h2-10,12-13,24H,11H2,1H3,(H,28,29)", "smiles": "Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1" }, { "compound_id": 2320814, "pref_name": "BUTYLSCOPOLAMINE", "inchikey": "YBCNXCRZPWQOBR-WVHCHWADSA-N", "inchi": "InChI=1S/C21H30NO4/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14/h5-9,15-20,23H,3-4,10-13H2,1-2H3/q+1/t15-,16-,17-,18+,19-,20+,22?/m1/s1", "smiles": "CCCC[N+]1(C)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21" }, { "compound_id": 2126791, "pref_name": "FRUQUINTINIB", "inchikey": "BALLNEJQLSTPIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N3O5/c1-11-19(20(25)22-2)13-6-5-12(7-16(13)28-11)29-21-14-8-17(26-3)18(27-4)9-15(14)23-10-24-21/h5-10H,1-4H3,(H,22,25)", "smiles": "CNC(=O)c1c(C)oc2cc(Oc3ncnc4cc(OC)c(OC)cc34)ccc12" }, { "compound_id": 2123938, "pref_name": "ETHYLESTRENOL", "inchikey": "AOXRBFRFYPMWLR-XGXHKTLJSA-N", "inchi": "InChI=1S/C20H32O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h6,15-18,21H,3-5,7-13H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1", "smiles": "CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C" }, { "compound_id": 2123488, "pref_name": "CLINDAMYCIN PALMITATE HYDROCHLORIDE", "inchikey": "GTNDZRUWKHDICY-DJHAJVGHSA-N", "inchi": "InChI=1S/C34H63ClN2O6S.ClH/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-21-27(38)42-32-30(40)29(39)31(43-34(32)44-5)28(24(3)35)36-33(41)26-22-25(20-7-2)23-37(26)4;/h24-26,28-32,34,39-40H,6-23H2,1-5H3,(H,36,41);1H/t24-,25+,26-,28+,29+,30-,31+,32+,34+;/m0./s1", "smiles": "CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC.Cl" }, { "compound_id": 2138336, "pref_name": "3-FORMYLRIFAMPIN", "inchikey": "BBNQHOMJRFAQBN-UPZFVJMDSA-N", "inchi": "InChI=1S/C38H47NO13/c1-16-11-10-12-17(2)37(48)39-28-23(15-40)32(45)25-26(33(28)46)31(44)21(6)35-27(25)36(47)38(8,52-35)50-14-13-24(49-9)18(3)34(51-22(7)41)20(5)30(43)19(4)29(16)42/h10-16,18-20,24,29-30,34,42-46H,1-9H3,(H,39,48)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,24-,29-,30+,34+,38-/m0/s1", "smiles": "CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=O)c(O)c4c3C2=O)NC(=O)/C(C)=C\\C=C\\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C" }, { "compound_id": 2323622, "pref_name": "VANILLYL ALCOHOL", "inchikey": "ZENOXNGFMSCLLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3", "smiles": "COc1cc(CO)ccc1O" }, { "compound_id": 2123172, "pref_name": "BENZYL BENZOATE", "inchikey": "SESFRYSPDFLNCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2", "smiles": "O=C(OCc1ccccc1)c1ccccc1" }, { "compound_id": 2138197, "pref_name": "5-FLUORODIHYDROURACIL", "inchikey": "RAIRJKWTBBDDAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5FN2O2/c5-2-1-6-4(9)7-3(2)8/h2H,1H2,(H2,6,7,8,9)", "smiles": "O=C1NCC(F)C(=O)N1" }, { "compound_id": 2127665, "pref_name": "OXYPURINOL", "inchikey": "HXNFUBHNUDHIGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)", "smiles": "O=c1[nH]c(=O)c2c[nH]nc2[nH]1" }, { "compound_id": 2318888, "pref_name": "PROPOXYCAINE HYDROCHLORIDE", "inchikey": "GITPCGSPKUQZTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26N2O3.ClH/c1-4-10-20-15-12-13(17)7-8-14(15)16(19)21-11-9-18(5-2)6-3;/h7-8,12H,4-6,9-11,17H2,1-3H3;1H", "smiles": "CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC.Cl" }, { "compound_id": 2128515, "pref_name": "TRABODENOSON", "inchikey": "AQLVRTWKJDTWQQ-SDBHATRESA-N", "inchi": "InChI=1S/C15H20N6O6/c22-11-9(5-26-21(24)25)27-15(12(11)23)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,22-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1", "smiles": "O=[N+]([O-])OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O" }, { "compound_id": 2320817, "pref_name": "LHF-535", "inchikey": "DBNZTRPIBJSUIX-WAYWQWQTSA-N", "inchi": "InChI=1S/C27H28N2O2/c1-19(2)31-24-14-12-23(13-15-24)29-18-28-25-17-21(9-16-26(25)29)6-5-20-7-10-22(11-8-20)27(3,4)30/h5-19,30H,1-4H3/b6-5-", "smiles": "CC(C)Oc1ccc(-n2cnc3cc(/C=C\\c4ccc(C(C)(C)O)cc4)ccc32)cc1" }, { "compound_id": 2123648, "pref_name": "DEXLANSOPRAZOLE", "inchikey": "MJIHNNLFOKEZEW-RUZDIDTESA-N", "inchi": "InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)/t25-/m1/s1", "smiles": "Cc1c(OCC(F)(F)F)ccnc1C[S@@+]([O-])c1nc2ccccc2[nH]1" }, { "compound_id": 2128175, "pref_name": "SEOCALCITOL", "inchikey": "LVLLALCJVJNGQQ-SEODYNFXSA-N", "inchi": "InChI=1S/C30H46O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h8-9,11,13-14,18,21,25-28,31-33H,4,6-7,10,12,15-17,19-20H2,1-3,5H3/b11-8+,18-9+,23-13+,24-14-/t21-,25-,26-,27+,28+,29-/m1/s1", "smiles": "C=C1/C(=C\\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/C=C/C(O)(CC)CC)C[C@@H](O)C[C@@H]1O" }, { "compound_id": 2123097, "pref_name": "ATROPINE", "inchikey": "RKUNBYITZUJHSG-SPUOUPEWSA-N", "inchi": "InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?", "smiles": "CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2" }, { "compound_id": 2123780, "pref_name": "DYCLONINE HYDROCHLORIDE", "inchikey": "KNZADIMHVBBPOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H27NO2.ClH/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19;/h7-10H,2-6,11-15H2,1H3;1H", "smiles": "CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1.Cl" }, { "compound_id": 2319860, "pref_name": "PARGYLINE", "inchikey": "DPWPWRLQFGFJFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3", "smiles": "C#CCN(C)Cc1ccccc1" }, { "compound_id": 2127334, "pref_name": "METARAMINOL", "inchikey": "WXFIGDLSSYIKKV-RCOVLWMOSA-N", "inchi": "InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/t6-,9-/m0/s1", "smiles": "C[C@H](N)[C@H](O)c1cccc(O)c1" }, { "compound_id": 2319501, "pref_name": "PYRIMIDINE", "inchikey": "CZPWVGJYEJSRLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H", "smiles": "c1cncnc1" }, { "compound_id": 2321212, "pref_name": "OZ277", "inchikey": "VXYZBLXGCYNIHP-CAGINOIPSA-N", "inchi": "InChI=1S/C22H36N2O4/c1-20(2,23)13-24-19(25)12-14-3-5-21(6-4-14)26-22(28-27-21)17-8-15-7-16(10-17)11-18(22)9-15/h14-18H,3-13,23H2,1-2H3,(H,24,25)/t14-,15?,16?,17?,18?,21+,22-", "smiles": "CC(C)(N)CNC(=O)C[C@H]1CC[C@]2(CC1)OO[C@]1(O2)C2CC3CC(C2)CC1C3" }, { "compound_id": 2124557, "pref_name": "MARAVIROC", "inchikey": "GSNHKUDZZFZSJB-QYOOZWMWSA-N", "inchi": "InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25-,26-/m0/s1", "smiles": "Cc1nnc(C(C)C)n1[C@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1" }, { "compound_id": 2318580, "pref_name": "DEXFENFLURAMINE HYDROCHLORIDE", "inchikey": "ZXKXJHAOUFHNAS-FVGYRXGTSA-N", "inchi": "InChI=1S/C12H16F3N.ClH/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15;/h4-6,8-9,16H,3,7H2,1-2H3;1H/t9-;/m0./s1", "smiles": "CCN[C@@H](C)Cc1cccc(C(F)(F)F)c1.Cl" }, { "compound_id": 2318717, "pref_name": "RILEMATOVIR", "inchikey": "GTQTUABHRCWVLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20ClF3N4O3S/c1-33(31,32)8-2-7-27-16(10-14-9-15(22)3-4-17(14)27)12-28-19-11-26-6-5-18(19)29(20(28)30)13-21(23,24)25/h3-6,9-11H,2,7-8,12-13H2,1H3", "smiles": "CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccncc32)cc2cc(Cl)ccc21" }, { "compound_id": 2126030, "pref_name": "BMS-833923", "inchikey": "KLRRGBHZCJLIEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H27N5O/c1-20-12-13-21(19-31-2)18-27(20)33-29(36)23-14-16-24(17-15-23)32-30-34-26-11-7-6-10-25(26)28(35-30)22-8-4-3-5-9-22/h3-18,31H,19H2,1-2H3,(H,33,36)(H,32,34,35)", "smiles": "CNCc1ccc(C)c(NC(=O)c2ccc(Nc3nc(-c4ccccc4)c4ccccc4n3)cc2)c1" }, { "compound_id": 2124681, "pref_name": "MILNACIPRAN HYDROCHLORIDE", "inchikey": "XNCDYJFPRPDERF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22N2O.ClH/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12;/h5-9,13H,3-4,10-11,16H2,1-2H3;1H", "smiles": "CCN(CC)C(=O)C1(c2ccccc2)CC1CN.Cl" }, { "compound_id": 2320607, "pref_name": "AURICLOSENE MONOSODIUM MONOHYDRATE", "inchikey": "DZYCRLINOCERBD-UHFFFAOYSA-M", "inchi": "InChI=1S/C4H9Cl2NO3S.Na.H2O/c1-4(2,7(5)6)3-11(8,9)10;;/h3H2,1-2H3,(H,8,9,10);;1H2/q;+1;/p-1", "smiles": "CC(C)(CS(=O)(=O)[O-])N(Cl)Cl.O.[Na+]" }, { "compound_id": 2128295, "pref_name": "SULFORAPHANE", "inchikey": "SUVMJBTUFCVSAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3", "smiles": "C[S+]([O-])CCCCN=C=S" }, { "compound_id": 2123756, "pref_name": "DOXORUBICIN HYDROCHLORIDE", "inchikey": "MWWSFMDVAYGXBV-RUELKSSGSA-N", "inchi": "InChI=1S/C27H29NO11.ClH/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34;/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3;1H/t10-,13-,15-,17-,22+,27-;/m0./s1", "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl" }, { "compound_id": 2126996, "pref_name": "IMIPENEM", "inchikey": "ZSKVGTPCRGIANV-ZXFLCMHBSA-N", "inchi": "InChI=1S/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,9-/m1/s1", "smiles": "C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12" }, { "compound_id": 2324411, "pref_name": "FENOLDOPAM MESYLATE", "inchikey": "CVKUMNRCIJMVAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16ClNO3.CH4O3S/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21;1-5(2,3)4/h1-4,7,13,18-21H,5-6,8H2;1H3,(H,2,3,4)", "smiles": "CS(=O)(=O)O.Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1" }, { "compound_id": 2125333, "pref_name": "SULFISOXAZOLE DIOLAMINE", "inchikey": "FEPTXVIRMZIGFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13N3O3S.C4H11NO2/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10;6-3-1-5-2-4-7/h3-6,14H,12H2,1-2H3;5-7H,1-4H2", "smiles": "Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C.OCCNCCO" }, { "compound_id": 2126280, "pref_name": "CLEVUDINE", "inchikey": "GBBJCSTXCAQSSJ-XQXXSGGOSA-N", "inchi": "InChI=1S/C10H13FN2O5/c1-4-2-13(10(17)12-8(4)16)9-6(11)7(15)5(3-14)18-9/h2,5-7,9,14-15H,3H2,1H3,(H,12,16,17)/t5-,6+,7-,9-/m0/s1", "smiles": "Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O" }, { "compound_id": 2127840, "pref_name": "PINAVERIUM BROMIDE", "inchikey": "IKGXLCMLVINENI-UHFFFAOYSA-M", "inchi": "InChI=1S/C26H41BrNO4.BrH/c1-26(2)21-6-5-19(22(26)16-21)7-11-31-12-8-28(9-13-32-14-10-28)18-20-15-24(29-3)25(30-4)17-23(20)27;/h15,17,19,21-22H,5-14,16,18H2,1-4H3;1H/q+1;/p-1", "smiles": "COc1cc(Br)c(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)cc1OC.[Br-]" }, { "compound_id": 2128495, "pref_name": "TOCOTRIENOL", "inchikey": "GJJVAFUKOBZPCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H38O2/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-17-26(5)18-16-23-19-24(27)14-15-25(23)28-26/h9,11,13-15,19,27H,6-8,10,12,16-18H2,1-5H3", "smiles": "CC(C)=CCCC(C)=CCCC(C)=CCCC1(C)CCc2cc(O)ccc2O1" }, { "compound_id": 2320274, "pref_name": "GALLIC ACID", "inchikey": "LNTHITQWFMADLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)", "smiles": "O=C(O)c1cc(O)c(O)c(O)c1" }, { "compound_id": 2137941, "pref_name": "DESMETHYL ANASTROZOLE", "inchikey": "LXXANTDQIIXQBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17N5/c1-12(7-17)14-4-13(8-21-11-19-10-20-21)5-15(6-14)16(2,3)9-18/h4-6,10-12H,8H2,1-3H3", "smiles": "CC(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1" }, { "compound_id": 2133113, "pref_name": "CETYLPYRIDINIUM CHLORIDE", "inchikey": "YMKDRGPMQRFJGP-UHFFFAOYSA-M", "inchi": "InChI=1S/C21H38N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H/q+1;/p-1", "smiles": "CCCCCCCCCCCCCCCC[n+]1ccccc1.[Cl-]" }, { "compound_id": 2123372, "pref_name": "CEFUROXIME", "inchikey": "JFPVXVDWJQMJEE-IZRZKJBUSA-N", "inchi": "InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1", "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1" }, { "compound_id": 2318857, "pref_name": "LY-2608204", "inchikey": "QIIVJLHCZUTGSD-CUBQBAPOSA-N", "inchi": "InChI=1S/C28H37N3O3S3/c32-26(30-27-29-19-25(36-27)35-17-16-31-14-4-5-15-31)28(18-24(28)20-6-2-1-3-7-20)21-8-10-22(11-9-21)37(33,34)23-12-13-23/h8-11,19-20,23-24H,1-7,12-18H2,(H,29,30,32)/t24-,28-/m0/s1", "smiles": "O=C(Nc1ncc(SCCN2CCCC2)s1)[C@]1(c2ccc(S(=O)(=O)C3CC3)cc2)C[C@H]1C1CCCCC1" }, { "compound_id": 2126610, "pref_name": "EPHEDRINE", "inchikey": "KWGRBVOPPLSCSI-WPRPVWTQSA-N", "inchi": "InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1", "smiles": "CN[C@@H](C)[C@H](O)c1ccccc1" }, { "compound_id": 2319138, "pref_name": "PYROVALERONE", "inchikey": "SWUVZKWCOBGPTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23NO/c1-3-6-15(17-11-4-5-12-17)16(18)14-9-7-13(2)8-10-14/h7-10,15H,3-6,11-12H2,1-2H3", "smiles": "CCCC(C(=O)c1ccc(C)cc1)N1CCCC1" }, { "compound_id": 2128114, "pref_name": "SAGOPILONE", "inchikey": "BFZKMNSQCNVFGM-UCEYFQQTSA-N", "inchi": "InChI=1S/C30H41NO6S/c1-7-9-20-27(34)17(2)10-8-13-30(6)25(37-30)15-22(19-11-12-23-21(14-19)31-18(3)38-23)36-26(33)16-24(32)29(4,5)28(20)35/h7,11-12,14,17,20,22,24-25,27,32,34H,1,8-10,13,15-16H2,2-6H3/t17-,20+,22-,24-,25-,27-,30+/m0/s1", "smiles": "C=CC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@@H]1O" }, { "compound_id": 2128597, "pref_name": "UMECLIDINIUM", "inchikey": "FVTWTVQXNAJTQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H34NO2/c31-29(26-12-6-2-7-13-26,27-14-8-3-9-15-27)28-16-19-30(20-17-28,21-18-28)22-23-32-24-25-10-4-1-5-11-25/h1-15,31H,16-24H2/q+1", "smiles": "OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2" }, { "compound_id": 2131266, "pref_name": "FRIULIMICIN B", "inchikey": "HVYFVLAUKMGKHL-ZXBRFYMQSA-N", "inchi": "InChI=1S/C59H94N14O19/c1-30(2)19-14-12-10-8-9-11-13-15-22-41(75)65-35(25-40(61)74)52(84)71-49-34(7)64-53(85)39-21-18-24-73(39)57(89)46(31(3)4)69-56(88)48(33(6)60)68-43(77)29-63-50(82)36(26-44(78)79)66-42(76)28-62-51(83)37(27-45(80)81)67-55(87)47(32(5)59(91)92)70-54(86)38-20-16-17-23-72(38)58(49)90/h13,15,30-39,46-49H,8-12,14,16-29,60H2,1-7H3,(H2,61,74)(H,62,83)(H,63,82)(H,64,85)(H,65,75)(H,66,76)(H,67,87)(H,68,77)(H,69,88)(H,70,86)(H,71,84)(H,78,79)(H,80,81)(H,91,92)/b15-13-/t32-,33-,34+,35-,36-,37-,38+,39-,46-,47-,48+,49-/m0/s1", "smiles": "CC(C)CCCCCCC/C=C\\CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]1C(=O)N2CCCC[C@@H]2C(=O)N[C@@H]([C@H](C)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H]([C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H]1C" }, { "compound_id": 2323940, "pref_name": "TEBIPENEM PIVOXIL HYDROBROMIDE", "inchikey": "MMWWBQNLJKFAIN-HXLQFWNVSA-N", "inchi": "InChI=1S/C22H31N3O6S2.BrH/c1-11-15-14(12(2)26)18(27)25(15)16(19(28)30-10-31-20(29)22(3,4)5)17(11)33-13-8-24(9-13)21-23-6-7-32-21;/h11-15,26H,6-10H2,1-5H3;1H/t11-,12-,14-,15-;/m1./s1", "smiles": "Br.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@H]12" }, { "compound_id": 2321473, "pref_name": "FENTICONAZOLE", "inchikey": "ZCJYUTQZBAIHBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20Cl2N2OS/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20/h1-14,17,24H,15-16H2", "smiles": "Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1" }, { "compound_id": 2127679, "pref_name": "PALIFOSFAMIDE", "inchikey": "BKCJZNIZRWYHBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11Cl2N2O2P/c5-1-3-7-11(9,10)8-4-2-6/h1-4H2,(H3,7,8,9,10)", "smiles": "O=P(O)(NCCCl)NCCCl" }, { "compound_id": 2123764, "pref_name": "DRONEDARONE", "inchikey": "ZQTNQVWKHCQYLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3", "smiles": "CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1" }, { "compound_id": 2324546, "pref_name": "BETA-CARYOPHYLLENE", "inchikey": "NPNUFJAVOOONJE-GFUGXAQUSA-N", "inchi": "InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m1/s1", "smiles": "C=C1CC/C=C(\\C)CC[C@@H]2[C@@H]1CC2(C)C" }, { "compound_id": 2320363, "pref_name": "QUINUPRISTIN", "inchikey": "WTHRRGMBUAHGNI-LCYNINFDSA-N", "inchi": "InChI=1S/C53H67N9O10S/c1-6-37-50(68)61-23-11-14-38(61)51(69)59(5)40(26-32-16-18-36(19-17-32)58(3)4)52(70)62-28-35(30-73-43-29-60-24-20-33(43)21-25-60)42(64)27-39(62)47(65)57-45(34-12-8-7-9-13-34)53(71)72-31(2)44(48(66)55-37)56-49(67)46-41(63)15-10-22-54-46/h7-10,12-13,15-19,22,31,33,35,37-40,43-45,63H,6,11,14,20-21,23-30H2,1-5H3,(H,55,66)(H,56,67)(H,57,65)/t31-,35+,37-,38+,39+,40+,43-,44+,45+/m1/s1", "smiles": "CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)[C@H](CS[C@@H]3CN4CCC3CC4)CN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O" }, { "compound_id": 2323697, "pref_name": "DESIDUSTAT", "inchikey": "IKRKQQLJYBAPQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2O6/c19-12(20)7-17-15(22)13-14(21)10-3-1-2-4-11(10)18(16(13)23)24-8-9-5-6-9/h1-4,9,21H,5-8H2,(H,17,22)(H,19,20)", "smiles": "O=C(O)CNC(=O)c1c(O)c2ccccc2n(OCC2CC2)c1=O" }, { "compound_id": 2122973, "pref_name": "AMINOCAPROIC ACID", "inchikey": "SLXKOJJOQWFEFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)", "smiles": "NCCCCCC(=O)O" }, { "compound_id": 2323672, "pref_name": "1.ALPHA.-HYDROXYVITAMIN D5", "inchikey": "NWFOBODUYTUMNC-VPSCEVSQSA-N", "inchi": "InChI=1S/C29H48O2/c1-7-22(19(2)3)11-10-20(4)26-14-15-27-23(9-8-16-29(26,27)6)12-13-24-17-25(30)18-28(31)21(24)5/h12-13,19-20,22,25-28,30-31H,5,7-11,14-18H2,1-4,6H3/b23-12+,24-13-/t20-,22-,25-,26-,27+,28+,29-/m1/s1", "smiles": "C=C1/C(=C\\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@@H](CC)C(C)C)C[C@@H](O)C[C@@H]1O" }, { "compound_id": 2123943, "pref_name": "ETOMIDATE", "inchikey": "NPUKDXXFDDZOKR-LLVKDONJSA-N", "inchi": "InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1", "smiles": "CCOC(=O)c1cncn1[C@H](C)c1ccccc1" }, { "compound_id": 2126644, "pref_name": "ESTRAMUSTINE PHOSPHATE", "inchikey": "ADFOJJHRTBFFOF-RBRWEJTLSA-N", "inchi": "InChI=1S/C23H32Cl2NO6P/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30)/t18-,19-,20+,21+,23+/m1/s1", "smiles": "C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O" }, { "compound_id": 2123752, "pref_name": "DOXAPRAM HYDROCHLORIDE", "inchikey": "MBGXILHMHYLZJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30N2O2.ClH/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21;/h3-12,22H,2,13-19H2,1H3;1H", "smiles": "CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O.Cl" }, { "compound_id": 2137621, "pref_name": "N2-ACETYLPHENELZINE", "inchikey": "JEBNIFLGBKGGIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O/c1-9(13)12-11-8-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,12,13)", "smiles": "CC(=O)NNCCc1ccccc1" }, { "compound_id": 2125628, "pref_name": "ZIPRASIDONE MESYLATE", "inchikey": "LOQSYPGSAZUDJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21ClN4OS.CH4O3S/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21;1-5(2,3)4/h1-4,11,13H,5-10,12H2,(H,23,27);1H3,(H,2,3,4)", "smiles": "CS(=O)(=O)O.O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1" }, { "compound_id": 2127938, "pref_name": "PRUCALOPRIDE", "inchikey": "ZPMNHBXQOOVQJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26ClN3O3/c1-24-9-2-6-22-7-3-12(4-8-22)21-18(23)14-11-15(19)16(20)13-5-10-25-17(13)14/h11-12H,2-10,20H2,1H3,(H,21,23)", "smiles": "COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1" }, { "compound_id": 2123084, "pref_name": "ATAZANAVIR SULFATE", "inchikey": "DQSGVVGOPRWTKI-QVFAWCHISA-N", "inchi": "InChI=1S/C38H52N6O7.H2O4S/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28;1-5(2,3)4/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47);(H2,1,2,3,4)/t29-,30-,31+,32+;/m0./s1", "smiles": "COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C.O=S(=O)(O)O" }, { "compound_id": 2132430, "pref_name": "BROMFENAC", "inchikey": "ZBPLOVFIXSTCRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19)", "smiles": "Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1" }, { "compound_id": 2321862, "pref_name": "QUERCETIN-3'-O-PHOSPHATE", "inchikey": "UWJBYNLLMAPJMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11O10P/c16-7-4-9(18)12-11(5-7)24-15(14(20)13(12)19)6-1-2-8(17)10(3-6)25-26(21,22)23/h1-5,16-18,20H,(H2,21,22,23)", "smiles": "O=c1c(O)c(-c2ccc(O)c(OP(=O)(O)O)c2)oc2cc(O)cc(O)c12" }, { "compound_id": 2126672, "pref_name": "EZATIOSTAT HYDROCHLORIDE", "inchikey": "XJDYQYNYISTAMO-GFDYFVENSA-N", "inchi": "InChI=1S/C27H35N3O6S.ClH/c1-3-35-26(33)21(28)15-16-23(31)29-22(18-37-17-19-11-7-5-8-12-19)25(32)30-24(27(34)36-4-2)20-13-9-6-10-14-20;/h5-14,21-22,24H,3-4,15-18,28H2,1-2H3,(H,29,31)(H,30,32);1H/t21-,22-,24+;/m0./s1", "smiles": "CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1.Cl" }, { "compound_id": 2125494, "pref_name": "TRABECTEDIN", "inchikey": "PKVRCIRHQMSYJX-AIFWHQITSA-N", "inchi": "InChI=1S/C39H43N3O11S/c1-16-9-20-10-22-37(46)42-23-13-50-38(47)39(21-12-25(48-5)24(44)11-19(21)7-8-40-39)14-54-36(30(42)29(41(22)4)26(20)31(45)32(16)49-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3/t22-,23-,29+,30+,36+,37-,39+/m0/s1", "smiles": "COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H](O)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@H]([C@H]21)N3C)OCO4" }, { "compound_id": 2123753, "pref_name": "DOXAZOSIN MESYLATE", "inchikey": "VJECBOKJABCYMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25N5O5.CH4O3S/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20;1-5(2,3)4/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26);1H3,(H,2,3,4)", "smiles": "COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC.CS(=O)(=O)O" }, { "compound_id": 2124669, "pref_name": "MICAFUNGIN SODIUM", "inchikey": "KOOAFHGJVIVFMZ-WZPXRXMFSA-M", "inchi": "InChI=1S/C56H71N9O23S.Na/c1-4-5-6-17-86-32-14-11-28(12-15-32)39-21-33(63-87-39)27-7-9-29(10-8-27)49(75)58-34-20-38(70)52(78)62-54(80)45-46(72)25(2)23-65(45)56(82)43(37(69)22-41(57)71)60-53(79)44(48(74)47(73)30-13-16-36(68)40(18-30)88-89(83,84)85)61-51(77)35-19-31(67)24-64(35)55(81)42(26(3)66)59-50(34)76;/h7-16,18,21,25-26,31,34-35,37-38,42-48,52,66-70,72-74,78H,4-6,17,19-20,22-24H2,1-3H3,(H2,57,71)(H,58,75)(H,59,76)(H,60,79)(H,61,77)(H,62,80)(H,83,84,85);/q;+1/p-1/t25-,26+,31+,34-,35-,37+,38+,42-,43-,44-,45-,46-,47-,48-,52+;/m0./s1", "smiles": "CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)[O-])c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1.[Na+]" }, { "compound_id": 2138099, "pref_name": "N-(2-(ETHYLAMINO)-1-HYDROXYETHYL)-5-((5-FLUORO-2-OXOINDOLIN-3-YLIDENE)METHYL)-2,4-DIMETHYL-1H-PYRROLE-3-CARBOXAMIDE", "inchikey": "QUJFMDVNASGNAN-ZSOIEALJSA-N", "inchi": "InChI=1S/C20H23FN4O3/c1-4-22-9-17(26)25-20(28)18-10(2)16(23-11(18)3)8-14-13-7-12(21)5-6-15(13)24-19(14)27/h5-8,17,22-23,26H,4,9H2,1-3H3,(H,24,27)(H,25,28)/b14-8-", "smiles": "CCNCC(O)NC(=O)c1c(C)[nH]c(/C=C2\\C(=O)Nc3ccc(F)cc32)c1C" }, { "compound_id": 2321400, "pref_name": "SURINABANT", "inchikey": "HMXDWDSNPRNUKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23BrCl2N4O/c1-2-18-21(23(31)28-29-12-4-3-5-13-29)27-30(20-11-10-17(25)14-19(20)26)22(18)15-6-8-16(24)9-7-15/h6-11,14H,2-5,12-13H2,1H3,(H,28,31)", "smiles": "CCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1" }, { "compound_id": 2123570, "pref_name": "DABIGATRAN ETEXILATE", "inchikey": "KSGXQBZTULBEEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44)", "smiles": "CCCCCCOC(=O)/N=C(\\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1" }, { "compound_id": 2318919, "pref_name": "DEUCRAVACITINIB", "inchikey": "BZZKEPGENYLQSC-FIBGUPNXSA-N", "inchi": "InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)/i1D3", "smiles": "[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC" }, { "compound_id": 2127733, "pref_name": "PEMAFIBRATE", "inchikey": "ZHKNLJLMDFQVHJ-RUZDIDTESA-N", "inchi": "InChI=1S/C28H30N2O6/c1-3-25(27(31)32)35-23-9-6-8-20(18-23)19-30(28-29-24-10-4-5-11-26(24)36-28)16-7-17-34-22-14-12-21(33-2)13-15-22/h4-6,8-15,18,25H,3,7,16-17,19H2,1-2H3,(H,31,32)/t25-/m1/s1", "smiles": "CC[C@@H](Oc1cccc(CN(CCCOc2ccc(OC)cc2)c2nc3ccccc3o2)c1)C(=O)O" }, { "compound_id": 2138010, "pref_name": "BENZYLPENICILLIN_M3", "inchikey": "RWVQSTKLRKPNJS-HRCADAONSA-N", "inchi": "InChI=1S/C19H24N2O7S/c1-19(2)15(17(25)26)21-16(29-19)14(18(27)28-10-12(23)9-22)20-13(24)8-11-6-4-3-5-7-11/h3-7,14-16,21-22H,8-10H2,1-2H3,(H,20,24)(H,25,26)/t14-,15-,16+/m0/s1", "smiles": "CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)OCC(=O)CO)N[C@H]1C(=O)O" }, { "compound_id": 2319527, "pref_name": "ADL-5747", "inchikey": "ALGHKWSXJUQNJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N2O3/c1-3-26(4-2)23(28)17-9-10-18(21(27)15-17)20-16-24(11-13-25-14-12-24)29-22-8-6-5-7-19(20)22/h5-10,15-16,25,27H,3-4,11-14H2,1-2H3", "smiles": "CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)c(O)c1" }, { "compound_id": 2124458, "pref_name": "LEVALBUTEROL TARTRATE", "inchikey": "VNVNZKCCDVFGAP-NMFAMCKASA-N", "inchi": "InChI=1S/2C13H21NO3.C4H6O6/c2*1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15;5-1(3(7)8)2(6)4(9)10/h2*4-6,12,14-17H,7-8H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t2*12-;/m00./s1", "smiles": "CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1.CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1.O=C(O)C(O)C(O)C(=O)O" }, { "compound_id": 2318785, "pref_name": "O-CHLOROACETYLCARBAMOYLFUMAGILLOL", "inchikey": "MSHZHSPISPJWHW-PVDLLORBSA-N", "inchi": "InChI=1S/C19H28ClNO6/c1-11(2)5-6-13-18(3,27-13)16-15(24-4)12(7-8-19(16)10-25-19)26-17(23)21-14(22)9-20/h5,12-13,15-16H,6-10H2,1-4H3,(H,21,22,23)/t12-,13-,15-,16-,18+,19+/m1/s1", "smiles": "CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)NC(=O)CCl)CO2" }, { "compound_id": 2125166, "pref_name": "RITODRINE HYDROCHLORIDE", "inchikey": "IDLSITKDRVDKRV-XHXSRVRCSA-N", "inchi": "InChI=1S/C17H21NO3.ClH/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13;/h2-9,12,17-21H,10-11H2,1H3;1H/t12-,17-;/m0./s1", "smiles": "C[C@H](NCCc1ccc(O)cc1)[C@H](O)c1ccc(O)cc1.Cl" }, { "compound_id": 2138101, "pref_name": "OXYPURINOL-1-RIBONUCLEOTIDE", "inchikey": "XSBJZONIFHLOMJ-RRKCRQDMSA-N", "inchi": "InChI=1S/C10H13N4O8P/c15-5-1-7(22-6(5)3-21-23(18,19)20)14-8-4(2-11-14)9(16)13-10(17)12-8/h2,5-7,15H,1,3H2,(H2,18,19,20)(H2,12,13,16,17)/t5-,6+,7+/m0/s1", "smiles": "O=c1[nH]c(=O)c2cnn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c2[nH]1" }, { "compound_id": 2123683, "pref_name": "DICHLORPHENAMIDE", "inchikey": "GJQPMPFPNINLKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6Cl2N2O4S2/c7-4-1-3(15(9,11)12)2-5(6(4)8)16(10,13)14/h1-2H,(H2,9,11,12)(H2,10,13,14)", "smiles": "NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1" }, { "compound_id": 2126918, "pref_name": "HISTAMINE", "inchikey": "NTYJJOPFIAHURM-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)", "smiles": "NCCc1c[nH]cn1" }, { "compound_id": 2322027, "pref_name": "DEUTERIUM OXIDE", "inchikey": "XLYOFNOQVPJJNP-ZSJDYOACSA-N", "inchi": "InChI=1S/H2O/h1H2/i/hD2", "smiles": "[2H]O[2H]" }, { "compound_id": 2127017, "pref_name": "INDOBUFEN", "inchikey": "AYDXAULLCROVIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17NO3/c1-2-15(18(21)22)12-7-9-14(10-8-12)19-11-13-5-3-4-6-16(13)17(19)20/h3-10,15H,2,11H2,1H3,(H,21,22)", "smiles": "CCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1" }, { "compound_id": 2123119, "pref_name": "AZELASTINE HYDROCHLORIDE", "inchikey": "YEJAJYAHJQIWNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24ClN3O.ClH/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16;/h2-3,6-11,18H,4-5,12-15H2,1H3;1H", "smiles": "CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1.Cl" }, { "compound_id": 2319071, "pref_name": "ACEFYLLINE", "inchikey": "HCYFGRCYSCXKNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15)", "smiles": "Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O" }, { "compound_id": 2126080, "pref_name": "BROMAZEPAM", "inchikey": "VMIYHDSEFNYJSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19)", "smiles": "O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1" }, { "compound_id": 2324833, "pref_name": "AZD-7268", "inchikey": "ZJKUETLEJYCOBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H30N4O2S/c1-32(16-17-34)29(35)24-9-7-21(8-10-24)27(26-6-2-4-23-5-3-13-30-28(23)26)22-11-14-33(15-12-22)18-25-19-36-20-31-25/h2-10,13,19-20,34H,11-12,14-18H2,1H3", "smiles": "CN(CCO)C(=O)c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2cccc3cccnc23)cc1" }, { "compound_id": 2320338, "pref_name": "OCTINOXATE", "inchikey": "YBGZDTIWKVFICR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3", "smiles": "CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1" }, { "compound_id": 2319978, "pref_name": "DEXMECAMYLAMINE HYDROCHLORIDE", "inchikey": "PKVZBNCYEICAQP-GSTSRXQZSA-N", "inchi": "InChI=1S/C11H21N.ClH/c1-10(2)8-5-6-9(7-8)11(10,3)12-4;/h8-9,12H,5-7H2,1-4H3;1H/t8-,9+,11-;/m0./s1", "smiles": "CN[C@@]1(C)[C@@H]2CC[C@@H](C2)C1(C)C.Cl" }, { "compound_id": 2122826, "pref_name": "ABARELIX", "inchikey": "AIWRTTMUVOZGPW-HSPKUQOVSA-N", "inchi": "InChI=1S/C72H95ClN14O14/c1-41(2)32-54(64(93)80-53(17-10-11-30-77-42(3)4)72(101)87-31-13-18-60(87)69(98)78-43(5)63(75)92)81-68(97)58(38-62(74)91)84-70(99)61(37-46-22-27-52(90)28-23-46)86(7)71(100)59(40-88)85-67(96)57(36-48-14-12-29-76-39-48)83-66(95)56(34-45-20-25-51(73)26-21-45)82-65(94)55(79-44(6)89)35-47-19-24-49-15-8-9-16-50(49)33-47/h8-9,12,14-16,19-29,33,39,41-43,53-61,77,88,90H,10-11,13,17-18,30-32,34-38,40H2,1-7H3,(H2,74,91)(H2,75,92)(H,78,98)(H,79,89)(H,80,93)(H,81,97)(H,82,94)(H,83,95)(H,84,99)(H,85,96)/t43-,53+,54+,55-,56-,57-,58-,59+,60+,61+/m1/s1", "smiles": "CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O" }, { "compound_id": 2324959, "pref_name": "ZATOLMILAST", "inchikey": "LTSUMTMGJHPGFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15ClF3NO2/c22-17-3-1-2-16(12-17)18-9-15(10-19(26-18)21(23,24)25)8-13-4-6-14(7-5-13)11-20(27)28/h1-7,9-10,12H,8,11H2,(H,27,28)", "smiles": "O=C(O)Cc1ccc(Cc2cc(-c3cccc(Cl)c3)nc(C(F)(F)F)c2)cc1" }, { "compound_id": 2124367, "pref_name": "IRINOTECAN HYDROCHLORIDE", "inchikey": "KLEAIHJJLUAXIQ-JDRGBKBRSA-N", "inchi": "InChI=1S/C33H38N4O6.ClH.3H2O/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2;;;;/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3;1H;3*1H2/t33-;;;;/m0..../s1", "smiles": "CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.Cl.O.O.O" }, { "compound_id": 2124951, "pref_name": "PERINDOPRIL ERBUMINE", "inchikey": "IYNMDWMQHSMDDE-MHXJNQAMSA-N", "inchi": "InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1", "smiles": "CC(C)(C)N.CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC" }, { "compound_id": 2125000, "pref_name": "PITOLISANT HYDROCHLORIDE", "inchikey": "XLFKECRRMPOAQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26ClNO.ClH/c18-17-9-7-16(8-10-17)6-4-14-20-15-5-13-19-11-2-1-3-12-19;/h7-10H,1-6,11-15H2;1H", "smiles": "Cl.Clc1ccc(CCCOCCCN2CCCCC2)cc1" }, { "compound_id": 2320248, "pref_name": "RILZABRUTINIB", "inchikey": "LCFFREMLXLZNHE-GBOLQPHISA-N", "inchi": "InChI=1S/C36H40FN9O3/c1-36(2,45-15-13-43(14-16-45)26-21-48-22-26)18-24(19-38)35(47)44-12-6-7-25(20-44)46-34-31(33(39)40-23-41-34)32(42-46)29-11-10-28(17-30(29)37)49-27-8-4-3-5-9-27/h3-5,8-11,17-18,23,25-26H,6-7,12-16,20-22H2,1-2H3,(H2,39,40,41)/b24-18+/t25-/m1/s1", "smiles": "CC(C)(/C=C(\\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1" }, { "compound_id": 2324769, "pref_name": "WATER O 15", "inchikey": "XLYOFNOQVPJJNP-BJUDXGSMSA-N", "inchi": "InChI=1S/H2O/h1H2/i1-1", "smiles": "[15OH2]" }, { "compound_id": 2125831, "pref_name": "ARBACLOFEN PLACARBIL", "inchikey": "JXTAALBWJQJLGN-KSSFIOAISA-N", "inchi": "InChI=1S/C19H26ClNO6/c1-11(2)17(24)26-18(12(3)4)27-19(25)21-10-14(9-16(22)23)13-5-7-15(20)8-6-13/h5-8,11-12,14,18H,9-10H2,1-4H3,(H,21,25)(H,22,23)/t14-,18-/m0/s1", "smiles": "CC(C)C(=O)O[C@@H](OC(=O)NC[C@H](CC(=O)O)c1ccc(Cl)cc1)C(C)C" }, { "compound_id": 2137623, "pref_name": "(S)-4'-HYDROXYWARFARIN", "inchikey": "RRZWAMPDGRWRPF-HNNXBMFYSA-N", "inchi": "InChI=1S/C19H16O5/c1-11(20)10-15(12-6-8-13(21)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,21-22H,10H2,1H3/t15-/m0/s1", "smiles": "CC(=O)C[C@@H](c1ccc(O)cc1)c1c(O)c2ccccc2oc1=O" }, { "compound_id": 2320166, "pref_name": "RONOPTERIN", "inchikey": "NDSDGUULXHNXGA-RPDRRWSUSA-N", "inchi": "InChI=1S/C9H16N6O2/c1-3(16)6(17)4-2-12-8-5(13-4)7(10)14-9(11)15-8/h3-4,6,13,16-17H,2H2,1H3,(H5,10,11,12,14,15)/t3-,4+,6-/m0/s1", "smiles": "C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)nc(N)c2N1" }, { "compound_id": 2321109, "pref_name": "DABUZALGRON", "inchikey": "FOYWMEJSRSBQGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16ClN3O3S/c1-8-10(19-7-11-14-5-6-15-11)4-3-9(13)12(8)16-20(2,17)18/h3-4,16H,5-7H2,1-2H3,(H,14,15)", "smiles": "Cc1c(OCC2=NCCN2)ccc(Cl)c1NS(C)(=O)=O" }, { "compound_id": 2126673, "pref_name": "EZUTROMID", "inchikey": "KSGCNXAZROJSNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15NO3S/c1-2-24(21,22)16-9-10-18-17(12-16)20-19(23-18)15-8-7-13-5-3-4-6-14(13)11-15/h3-12H,2H2,1H3", "smiles": "CCS(=O)(=O)c1ccc2oc(-c3ccc4ccccc4c3)nc2c1" }, { "compound_id": 2138128, "pref_name": "DESMETHYL NORTRIPTYLINE", "inchikey": "PTQFRALDEONNOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N/c19-13-5-10-18-16-8-3-1-6-14(16)11-12-15-7-2-4-9-17(15)18/h1-4,6-10H,5,11-13,19H2", "smiles": "NCCC=C1c2ccccc2CCc2ccccc21" }, { "compound_id": 2321889, "pref_name": "NEBOGLAMINE", "inchikey": "VCRGLZYPNNAVRP-JTQLQIEISA-N", "inchi": "InChI=1S/C13H24N2O3/c1-13(2)7-5-9(6-8-13)15-12(18)10(14)3-4-11(16)17/h9-10H,3-8,14H2,1-2H3,(H,15,18)(H,16,17)/t10-/m0/s1", "smiles": "CC1(C)CCC(NC(=O)[C@@H](N)CCC(=O)O)CC1" }, { "compound_id": 2127064, "pref_name": "ISOFLAVONE", "inchikey": "GOMNOOKGLZYEJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O2/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-10H", "smiles": "O=c1c(-c2ccccc2)coc2ccccc12" }, { "compound_id": 2124105, "pref_name": "GLIMEPIRIDE", "inchikey": "WIGIZIANZCJQQY-RUCARUNLSA-N", "inchi": "InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19-", "smiles": "CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O" }, { "compound_id": 2319626, "pref_name": "BENZALKONIUM", "inchikey": "VVZBFOKBSDGVGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H40N/c1-4-5-6-7-8-9-10-11-12-13-17-20-23(2,3)21-22-18-15-14-16-19-22/h14-16,18-19H,4-13,17,20-21H2,1-3H3/q+1", "smiles": "CCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1" }, { "compound_id": 2125804, "pref_name": "ANGIOTENSIN II", "inchikey": "CZGUSIXMZVURDU-JZXHSEFVSA-N", "inchi": "InChI=1S/C50H71N13O12/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55)/t28-,33-,34-,35-,36-,37-,38-,40-,41-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O" }, { "compound_id": 2321057, "pref_name": "TOCAINIDE", "inchikey": "BUJAGSGYPOAWEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14)", "smiles": "Cc1cccc(C)c1NC(=O)C(C)N" }, { "compound_id": 2320542, "pref_name": "ALVERINE CITRATE", "inchikey": "RYHCACJBKCOBTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27N.C6H8O7/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-8,11-14H,2,9-10,15-18H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)", "smiles": "CCN(CCCc1ccccc1)CCCc1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O" }, { "compound_id": 2125622, "pref_name": "ZIDOVUDINE", "inchikey": "HBOMLICNUCNMMY-XLPZGREQSA-N", "inchi": "InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1", "smiles": "Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O" }, { "compound_id": 2138340, "pref_name": "ETHISTERONE", "inchikey": "CHNXZKVNWQUJIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3", "smiles": "C#CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C" }, { "compound_id": 2319388, "pref_name": "ALCURONIUM", "inchikey": "MUQUYTSLDVKIOF-BAURZYLOSA-N", "inchi": "InChI=1S/C44H50N4O2/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2/q+2/b29-13-,30-14-,33-25-,34-26-/t31-,32-,39-,40-,41-,42-,43+,44+,47-,48?/m0/s1", "smiles": "C=CC[N+]12CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(CC=C)C/C7=C/CO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)/C(=C\\CO)C2)[C@H]54)[C@@H]69" }, { "compound_id": 2126504, "pref_name": "DONEPEZIL", "inchikey": "ADEBPBSSDYVVLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3", "smiles": "COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2" }, { "compound_id": 2123226, "pref_name": "BRIGATINIB", "inchikey": "AILRADAXUVEEIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H39ClN7O2P/c1-35-15-17-37(18-16-35)21-11-13-36(14-12-21)22-9-10-24(26(19-22)39-2)33-29-31-20-23(30)28(34-29)32-25-7-5-6-8-27(25)40(3,4)38/h5-10,19-21H,11-18H2,1-4H3,(H2,31,32,33,34)", "smiles": "COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1" }, { "compound_id": 2130750, "pref_name": "ATB-346", "inchikey": "YCNMAPLPQYQJFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19NO3S/c1-13(21(23)25-18-8-5-14(6-9-18)20(22)26)15-3-4-17-12-19(24-2)10-7-16(17)11-15/h3-13H,1-2H3,(H2,22,26)", "smiles": "COc1ccc2cc(C(C)C(=O)Oc3ccc(C(N)=S)cc3)ccc2c1" }, { "compound_id": 2138223, "pref_name": "P-AMINOBENZOIC ACID", "inchikey": "ALYNCZNDIQEVRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)", "smiles": "Nc1ccc(C(=O)O)cc1" }, { "compound_id": 2319379, "pref_name": "MEZLOCILLIN", "inchikey": "YPBATNHYBCGSSN-VWPFQQQWSA-N", "inchi": "InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/t12-,13-,14+,17-/m1/s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O" }, { "compound_id": 2128030, "pref_name": "RESATORVID", "inchikey": "LEEIJTHMHDMWLJ-CQSZACIVSA-N", "inchi": "InChI=1S/C15H17ClFNO4S/c1-2-22-15(19)11-5-3-4-6-14(11)23(20,21)18-13-8-7-10(17)9-12(13)16/h5,7-9,14,18H,2-4,6H2,1H3/t14-/m1/s1", "smiles": "CCOC(=O)C1=CCCC[C@H]1S(=O)(=O)Nc1ccc(F)cc1Cl" }, { "compound_id": 2324041, "pref_name": "TOLUDESVENLAFAXINE", "inchikey": "QKYBZJLEMOZFFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H31NO3/c1-18-7-9-20(10-8-18)23(26)28-21-13-11-19(12-14-21)22(17-25(2)3)24(27)15-5-4-6-16-24/h7-14,22,27H,4-6,15-17H2,1-3H3", "smiles": "Cc1ccc(C(=O)Oc2ccc(C(CN(C)C)C3(O)CCCCC3)cc2)cc1" }, { "compound_id": 2322019, "pref_name": "LY-295501", "inchikey": "VAMFSFIPDOODFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12Cl2N2O4S/c16-12-3-1-10(8-13(12)17)18-15(20)19-24(21,22)11-2-4-14-9(7-11)5-6-23-14/h1-4,7-8H,5-6H2,(H2,18,19,20)", "smiles": "O=C(Nc1ccc(Cl)c(Cl)c1)NS(=O)(=O)c1ccc2c(c1)CCO2" }, { "compound_id": 2324383, "pref_name": "PF-232798", "inchikey": "QETUKYDWZIRTEI-QUMGSSFMSA-N", "inchi": "InChI=1S/C29H40FN5O2/c1-18(2)29(37)33-12-11-28-27(17-33)31-19(3)35(28)25-15-23-8-9-24(16-25)34(23)13-10-26(32-20(4)36)21-6-5-7-22(30)14-21/h5-7,14,18,23-26H,8-13,15-17H2,1-4H3,(H,32,36)/t23-,24+,25+,26-/m0/s1", "smiles": "CC(=O)N[C@@H](CCN1[C@H]2CC[C@@H]1C[C@H](n1c(C)nc3c1CCN(C(=O)C(C)C)C3)C2)c1cccc(F)c1" }, { "compound_id": 2320493, "pref_name": "AMISELIMOD HYDROCHLORIDE", "inchikey": "GEDVJGOVRLHFQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H30F3NO3.ClH/c1-2-3-4-5-6-11-26-17-8-7-15(12-16(17)19(20,21)22)9-10-18(23,13-24)14-25;/h7-8,12,24-25H,2-6,9-11,13-14,23H2,1H3;1H", "smiles": "CCCCCCCOc1ccc(CCC(N)(CO)CO)cc1C(F)(F)F.Cl" }, { "compound_id": 2127782, "pref_name": "PF-04995274", "inchikey": "WLLOFQROROXOMO-GOSISDBHSA-N", "inchi": "InChI=1S/C23H32N2O6/c26-23(7-12-27-13-8-23)16-25-9-4-17(5-10-25)14-29-22-21-19(30-18-6-11-28-15-18)2-1-3-20(21)31-24-22/h1-3,17-18,26H,4-16H2/t18-/m1/s1", "smiles": "OC1(CN2CCC(COc3noc4cccc(O[C@@H]5CCOC5)c34)CC2)CCOCC1" }, { "compound_id": 2319238, "pref_name": "TRIPHOSPHATE", "inchikey": "UNXRWKVEANCORM-UHFFFAOYSA-N", "inchi": "InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)", "smiles": "O=P(O)(O)OP(=O)(O)OP(=O)(O)O" }, { "compound_id": 2137771, "pref_name": "DESETHYLAMIODARONE", "inchikey": "VXOKDLACQICQFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25I2NO3/c1-3-5-9-20-21(16-8-6-7-10-19(16)29-20)22(27)15-13-17(24)23(18(25)14-15)28-12-11-26-4-2/h6-8,10,13-14,26H,3-5,9,11-12H2,1-2H3", "smiles": "CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCNCC)c(I)c1" }, { "compound_id": 2320736, "pref_name": "PIRPROFEN", "inchikey": "PIDSZXPFGCURGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14ClNO2/c1-9(13(16)17)10-4-5-12(11(14)8-10)15-6-2-3-7-15/h2-5,8-9H,6-7H2,1H3,(H,16,17)", "smiles": "CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1" }, { "compound_id": 2319717, "pref_name": "5-AMINOVALERIC ACID", "inchikey": "JJMDCOVWQOJGCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)", "smiles": "NCCCCC(=O)O" }, { "compound_id": 2127534, "pref_name": "NICARDIPINE", "inchikey": "ZBBHBTPTTSWHBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3", "smiles": "COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1" }, { "compound_id": 2127505, "pref_name": "NEFLAMAPIMOD", "inchikey": "VEPKQEUBKLEPRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H9Cl2F2N3OS/c20-11-2-1-3-12(21)17(11)18-14-5-7-16(25-26(14)9-24-19(18)27)28-15-6-4-10(22)8-13(15)23/h1-9H", "smiles": "O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl" }, { "compound_id": 2138261, "pref_name": "NICOTINE GLUCURONIDE", "inchikey": "SAWAIULJDYFLPD-CTTWBBHYSA-O", "inchi": "InChI=1S/C16H22N2O6/c1-17-6-3-5-10(17)9-4-2-7-18(8-9)15-13(21)11(19)12(20)14(24-15)16(22)23/h2,4,7-8,10-15,19-21H,3,5-6H2,1H3/p+1/t10-,11-,12-,13+,14-,15+/m0/s1", "smiles": "CN1CCC[C@H]1c1ccc[n+]([C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1" }, { "compound_id": 2137866, "pref_name": "ALPHA-KETOGLUTARIC ACID", "inchikey": "CCBSJXHUMYNUKH-MDWZMJQESA-N", "inchi": "InChI=1S/C11H11N3O5/c15-9(16)2-1-8(11(18)19)13-14-10(17)7-3-5-12-6-4-7/h3-6H,1-2H2,(H,14,17)(H,15,16)(H,18,19)/b13-8+", "smiles": "O=C(O)CC/C(=N\\NC(=O)c1ccncc1)C(=O)O" }, { "compound_id": 2319987, "pref_name": "ASTEMIZOLE", "inchikey": "GXDALQBWZGODGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)", "smiles": "COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1" }, { "compound_id": 2124435, "pref_name": "LAPATINIB", "inchikey": "BCFGMOOMADDAQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)", "smiles": "CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1" }, { "compound_id": 2126954, "pref_name": "IBODUTANT", "inchikey": "YQYSVMKCMIUCHY-WJOKGBTCSA-N", "inchi": "InChI=1S/C37H48N4O4S/c1-26-9-10-30-23-33(46-32(30)21-26)35(43)40-37(15-5-6-16-37)36(44)39-31(22-27-7-3-2-4-8-27)34(42)38-24-28-11-17-41(18-12-28)25-29-13-19-45-20-14-29/h2-4,7-10,21,23,28-29,31H,5-6,11-20,22,24-25H2,1H3,(H,38,42)(H,39,44)(H,40,43)/t31-/m1/s1", "smiles": "Cc1ccc2cc(C(=O)NC3(C(=O)N[C@H](Cc4ccccc4)C(=O)NCC4CCN(CC5CCOCC5)CC4)CCCC3)sc2c1" }, { "compound_id": 2128645, "pref_name": "VELPATASVIR", "inchikey": "FHCUMDQMBHQXKK-CDIODLITSA-N", "inchi": "InChI=1S/C49H54N8O8/c1-26(2)41(54-48(60)63-5)47(59)57-27(3)12-17-38(57)45-51-36-16-14-30-20-35-33-15-13-31(19-32(33)25-65-40(35)21-34(30)43(36)53-45)37-22-50-44(52-37)39-18-28(24-62-4)23-56(39)46(58)42(55-49(61)64-6)29-10-8-7-9-11-29/h7-11,13-16,19-22,26-28,38-39,41-42H,12,17-18,23-25H2,1-6H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)/t27-,28-,38-,39-,41-,42+/m0/s1", "smiles": "COC[C@H]1C[C@@H](c2nc(-c3ccc4c(c3)COc3cc5c(ccc6nc([C@@H]7CC[C@H](C)N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c65)cc3-4)c[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1" }, { "compound_id": 2125740, "pref_name": "ALISERTIB", "inchikey": "ZLHFILGSQDJULK-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)", "smiles": "COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O" }, { "compound_id": 2323955, "pref_name": "ASTX-660", "inchikey": "YCXOHEXZVKOGEV-DNRQZRRGSA-N", "inchi": "InChI=1S/C30H42FN5O3/c1-20-14-35(25(13-32-20)15-34-9-10-39-18-21(34)2)16-28(38)36-19-30(3,4)29-27(36)12-23(26(17-37)33-29)11-22-5-7-24(31)8-6-22/h5-8,12,20-21,25,32,37H,9-11,13-19H2,1-4H3/t20-,21-,25-/m1/s1", "smiles": "C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nc(CO)c(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCOC[C@H]2C)CN1" }, { "compound_id": 2320996, "pref_name": "MAGNESIA, [MILK OF]", "inchikey": "VTHJTEIRLNZDEV-UHFFFAOYSA-L", "inchi": "InChI=1S/Mg.2H2O/h;2*1H2/q+2;;/p-2", "smiles": "[Mg+2].[OH-].[OH-]" }, { "compound_id": 2320549, "pref_name": "TERODILINE HYDROCHLORIDE", "inchikey": "RNGHAJVBYQPLAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27N.ClH/c1-16(21-20(2,3)4)15-19(17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14,16,19,21H,15H2,1-4H3;1H", "smiles": "CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C.Cl" }, { "compound_id": 2126467, "pref_name": "DIEPALRESTAT CHOLINE", "inchikey": "WKSNHZZSMLFYFI-UROVXFGGSA-M", "inchi": "InChI=1S/2C15H13NO3S2.C5H14NO/c2*1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12;1-6(2,3)4-5-7/h2*2-8H,9H2,1H3,(H,17,18);7H,4-5H2,1-3H3/q;;+1/p-1/b2*10-7+,12-8-;", "smiles": "CC(/C=C1\\SC(=S)N(CC(=O)O)C1=O)=C\\c1ccccc1.CC(/C=C1\\SC(=S)N(CC(=O)[O-])C1=O)=C\\c1ccccc1.C[N+](C)(C)CCO" }, { "compound_id": 2127369, "pref_name": "MILNACIPRAN", "inchikey": "GJJFMKBJSRMPLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3", "smiles": "CCN(CC)C(=O)C1(c2ccccc2)CC1CN" }, { "compound_id": 2128305, "pref_name": "SUNITINIB", "inchikey": "WINHZLLDWRZWRT-ATVHPVEESA-N", "inchi": "InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-", "smiles": "CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\\C(=O)Nc3ccc(F)cc32)c1C" }, { "compound_id": 2127307, "pref_name": "MECAMYLAMINE", "inchikey": "IMYZQPCYWPFTAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H21N/c1-10(2)8-5-6-9(7-8)11(10,3)12-4/h8-9,12H,5-7H2,1-4H3", "smiles": "CNC1(C)C2CCC(C2)C1(C)C" }, { "compound_id": 2124362, "pref_name": "IPODATE SODIUM", "inchikey": "ZFHZUGUCWJVEQC-FPUQOWELSA-M", "inchi": "InChI=1S/C12H13I3N2O2.Na/c1-17(2)6-16-12-9(14)5-8(13)7(11(12)15)3-4-10(18)19;/h5-6H,3-4H2,1-2H3,(H,18,19);/q;+1/p-1/b16-6+;", "smiles": "CN(C)/C=N/c1c(I)cc(I)c(CCC(=O)[O-])c1I.[Na+]" }, { "compound_id": 2124066, "pref_name": "FURAZOLIDONE", "inchikey": "PLHJDBGFXBMTGZ-WEVVVXLNSA-N", "inchi": "InChI=1S/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2/b9-5+", "smiles": "O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1" }, { "compound_id": 2125894, "pref_name": "AZELASTINE", "inchikey": "MBUVEWMHONZEQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3", "smiles": "CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1" }, { "compound_id": 2126980, "pref_name": "IFETROBAN SODIUM", "inchikey": "WOHSQDNIXPEQAE-QBKVZTCDSA-M", "inchi": "InChI=1S/C25H32N2O5.Na/c1-2-3-6-13-26-24(30)19-15-31-25(27-19)23-18(20-10-11-21(23)32-20)14-17-8-5-4-7-16(17)9-12-22(28)29;/h4-5,7-8,15,18,20-21,23H,2-3,6,9-14H2,1H3,(H,26,30)(H,28,29);/q;+1/p-1/t18-,20-,21+,23-;/m0./s1", "smiles": "CCCCCNC(=O)c1coc([C@@H]2[C@H]3CC[C@H](O3)[C@@H]2Cc2ccccc2CCC(=O)[O-])n1.[Na+]" }, { "compound_id": 2318994, "pref_name": "[18F]-FBA-A20FMDV2", "inchikey": "LXFYUKLDFCXXMA-IBQCUMGVSA-N", "inchi": "InChI=1S/C100H167FN32O28/c1-45(2)38-62(89(152)115-51(13)80(143)120-60(30-32-69(103)135)85(148)122-58(22-17-18-34-102)86(149)129-75(48(7)8)96(159)117-52(14)81(144)119-59(24-20-36-113-100(110)111)87(150)132-78(54(16)134)79(107)142)128-97(160)76(49(9)10)130-88(151)61(31-33-70(104)136)123-92(155)64(40-47(5)6)126-94(157)67(43-74(140)141)118-73(139)44-114-84(147)57(23-19-35-112-99(108)109)121-91(154)63(39-46(3)4)125-93(156)66(42-72(106)138)127-95(158)68-25-21-37-133(68)98(161)77(50(11)12)131-82(145)53(15)116-90(153)65(41-71(105)137)124-83(146)55-26-28-56(101)29-27-55/h26-29,45-54,57-68,75-78,134H,17-25,30-44,102H2,1-16H3,(H2,103,135)(H2,104,136)(H2,105,137)(H2,106,138)(H2,107,142)(H,114,147)(H,115,152)(H,116,153)(H,117,159)(H,118,139)(H,119,144)(H,120,143)(H,121,154)(H,122,148)(H,123,155)(H,124,146)(H,125,156)(H,126,157)(H,127,158)(H,128,160)(H,129,149)(H,130,151)(H,131,145)(H,132,150)(H,140,141)(H4,108,109,112)(H4,110,111,113)/t51-,52-,53-,54+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,75-,76-,77-,78-/m0/s1/i101-1", "smiles": "CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc([18F])cc1)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)C(C)C" }, { "compound_id": 2127107, "pref_name": "KW-2449", "inchikey": "YYLKKYCXAOBSRM-JXMROGBWSA-N", "inchi": "InChI=1S/C20H20N4O/c25-20(24-13-11-21-12-14-24)16-8-5-15(6-9-16)7-10-19-17-3-1-2-4-18(17)22-23-19/h1-10,21H,11-14H2,(H,22,23)/b10-7+", "smiles": "O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1" }, { "compound_id": 2319915, "pref_name": "2-FLUOROFUCOSE", "inchikey": "SQTFKIKSQNCWGJ-KCDKBNATSA-N", "inchi": "InChI=1S/C6H11FO4/c1-3(9)5(10)6(11)4(7)2-8/h2-6,9-11H,1H3/t3-,4+,5+,6-/m0/s1", "smiles": "C[C@H](O)[C@@H](O)[C@@H](O)[C@H](F)C=O" }, { "compound_id": 2138280, "pref_name": 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"CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C/C=C/CO)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)(C)O)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O" }, { "compound_id": 2127857, "pref_name": "PITOLISANT", "inchikey": "NNACHAUCXXVJSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26ClNO/c18-17-9-7-16(8-10-17)6-4-14-20-15-5-13-19-11-2-1-3-12-19/h7-10H,1-6,11-15H2", "smiles": "Clc1ccc(CCCOCCCN2CCCCC2)cc1" }, { "compound_id": 2127294, "pref_name": "MARIMASTAT", "inchikey": "OCSMOTCMPXTDND-OUAUKWLOSA-N", "inchi": "InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1", "smiles": "CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C" }, { "compound_id": 2124454, "pref_name": "LEUCOVORIN CALCIUM", "inchikey": "KVUAALJSMIVURS-ZEDZUCNESA-L", "inchi": "InChI=1S/C20H23N7O7.Ca/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30;/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32);/q;+2/p-2/t12?,13-;/m0./s1", "smiles": "Nc1nc(O)c2c(n1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O.[Ca+2]" }, { "compound_id": 2124034, "pref_name": "FLURBIPROFEN", "inchikey": "SYTBZMRGLBWNTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)", "smiles": "CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1" }, { "compound_id": 2324407, "pref_name": "THYMALFASIN", "inchikey": "NZVYCXVTEHPMHE-ZSUJOUNUSA-N", "inchi": "InChI=1S/C129H215N33O55/c1-18-59(10)98(159-114(201)76(36-42-91(181)182)146-120(207)83(53-164)154-121(208)84(54-165)155-127(214)99(63(14)166)160-118(205)80(51-94(187)188)152-123(210)95(56(4)5)156-104(191)62(13)135-102(189)60(11)137-115(202)78(49-92(183)184)151-119(206)82(52-163)138-66(17)169)125(212)161-101(65(16)168)128(215)162-100(64(15)167)126(213)147-70(30-22-26-46-133)109(196)150-79(50-93(185)186)117(204)149-77(47-55(2)3)116(203)142-69(29-21-25-45-132)108(195)144-73(33-39-88(175)176)110(197)141-67(27-19-23-43-130)106(193)140-68(28-20-24-44-131)107(194)145-75(35-41-90(179)180)113(200)157-97(58(8)9)124(211)158-96(57(6)7)122(209)148-74(34-40-89(177)178)111(198)143-71(31-37-86(171)172)105(192)136-61(12)103(190)139-72(32-38-87(173)174)112(199)153-81(129(216)217)48-85(134)170/h55-65,67-84,95-101,163-168H,18-54,130-133H2,1-17H3,(H2,134,170)(H,135,189)(H,136,192)(H,137,202)(H,138,169)(H,139,190)(H,140,193)(H,141,197)(H,142,203)(H,143,198)(H,144,195)(H,145,194)(H,146,207)(H,147,213)(H,148,209)(H,149,204)(H,150,196)(H,151,206)(H,152,210)(H,153,199)(H,154,208)(H,155,214)(H,156,191)(H,157,200)(H,158,211)(H,159,201)(H,160,205)(H,161,212)(H,162,215)(H,171,172)(H,173,174)(H,175,176)(H,177,178)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H,187,188)(H,216,217)/t59-,60-,61-,62-,63+,64+,65+,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,95-,96-,97-,98-,99-,100-,101-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(C)=O)C(C)C)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)O)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)O" }, { "compound_id": 2124965, "pref_name": "PHENPROCOUMON", "inchikey": "DQDAYGNAKTZFIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3", "smiles": "CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O" }, { "compound_id": 2124518, "pref_name": "LORCASERIN HYDROCHLORIDE", "inchikey": "ITIHHRMYZPNGRC-QRPNPIFTSA-N", "inchi": 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"CXOXHMZGEKVPMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3", "smiles": "CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21" }, { "compound_id": 2319322, "pref_name": "DIROXIMEL FUMARATE", "inchikey": "YIMYDTCOUQIDMT-SNAWJCMRSA-N", "inchi": "InChI=1S/C11H13NO6/c1-17-10(15)4-5-11(16)18-7-6-12-8(13)2-3-9(12)14/h4-5H,2-3,6-7H2,1H3/b5-4+", "smiles": "COC(=O)/C=C/C(=O)OCCN1C(=O)CCC1=O" }, { "compound_id": 2128067, "pref_name": "RITANSERIN", "inchikey": "JUQLTPCYUFPYKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3", "smiles": "Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1" }, { "compound_id": 2318568, "pref_name": "AMG-517", "inchikey": "YUTIXVXZQIQWGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13F3N4O2S/c1-11(28)26-19-27-18-15(3-2-4-16(18)30-19)29-17-9-14(24-10-25-17)12-5-7-13(8-6-12)20(21,22)23/h2-10H,1H3,(H,26,27,28)", "smiles": "CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2s1" }, { "compound_id": 2128658, "pref_name": "VESNARINONE", "inchikey": "ZVNYJIZDIRKMBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N3O4/c1-28-19-7-3-16(14-20(19)29-2)22(27)25-11-9-24(10-12-25)17-5-6-18-15(13-17)4-8-21(26)23-18/h3,5-7,13-14H,4,8-12H2,1-2H3,(H,23,26)", "smiles": "COc1ccc(C(=O)N2CCN(c3ccc4c(c3)CCC(=O)N4)CC2)cc1OC" }, { "compound_id": 2124841, "pref_name": "ORLISTAT", "inchikey": "AHLBNYSZXLDEJQ-FWEHEUNISA-N", "inchi": "InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1", "smiles": "CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O" }, { "compound_id": 2127811, "pref_name": "PHENCYNONATE HYDROCHLORIDE", "inchikey": "AUKYHFFECJXLHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H31NO3.ClH/c1-23-14-16-8-7-9-17(15-23)20(16)26-21(24)22(25,19-12-5-6-13-19)18-10-3-2-4-11-18;/h2-4,10-11,16-17,19-20,25H,5-9,12-15H2,1H3;1H", "smiles": "CN1CC2CCCC(C1)C2OC(=O)C(O)(c1ccccc1)C1CCCC1.Cl" }, { "compound_id": 2126941, "pref_name": "HYDROTALCITE", "inchikey": "GDVKFRBCXAPAQJ-UHFFFAOYSA-A", "inchi": "InChI=1S/CH2O3.2Al.6Mg.16H2O/c2-1(3)4;;;;;;;;;;;;;;;;;;;;;;;;/h(H2,2,3,4);;;;;;;;;16*1H2/q;2*+3;6*+2;;;;;;;;;;;;;;;;/p-18", "smiles": "O=C([O-])[O-].[Al+3].[Al+3].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-]" }, { "compound_id": 2127477, "pref_name": "NALOXEGOL", "inchikey": "XNKCCCKFOQNXKV-ZRSCBOBOSA-N", "inchi": "InChI=1S/C34H53NO11/c1-3-9-35-10-8-33-30-26-4-5-27(36)31(30)46-32(33)28(6-7-34(33,37)29(35)25-26)45-24-23-44-22-21-43-20-19-42-18-17-41-16-15-40-14-13-39-12-11-38-2/h3-5,28-29,32,36-37H,1,6-25H2,2H3/t28-,29+,32-,33-,34+/m0/s1", "smiles": "C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5" } ] }