Predicted MRP3 Inhibitors from the Virtual Screen of the DrugBank Database,,,,,,,,,,,,
"Description: This spreadsheet contains the DrugBank virtual screening predictions from the Bayesian model. MRP3inhibt_50pct_FCFP_6 is the summed Bayesian score for a drug, Enrichment gives the increased likelihood versus random of a drug being an MRP3 inhibitor, EstPGood property gives the estimated probability of the molecule being an inhibitor, and Prediction indicates the models prediction whether the drug is an MRP3 inhibitor.",,,,,,,,,,,,
,,,,,,,,,,,,
Index,GENERIC_NAME,DRUGBANK_ID,DRUG_GROUPS,INCHI_IDENTIFIER,INCHI_KEY,SMILES,InChI,Smiles,MRP3inhibt_50pct_FCFP_6,MRP3inhibt_50pct_FCFP_6#Enrichment,MRP3inhibt_50pct_FCFP_6#EstPGood,MRP3inhibt_50pct_FCFP_6#Prediction
1051,Rifaximin,DB01220,approved; investigational,"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)5
1/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",InChIKey=NZCRJKRKKOLAOJ-XRCRFVBUSA-N,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=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)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O,"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)5
1/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/p-1/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1","[C@]1([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]([H])([C@@]([H])(C([H])([H])[H])\C([H])=C([H])\C([H])=C(\C([H])([H])[H])/C(N([H])c2c(n(c([H])c([H])c(C([H])([H])[H])c3[H])c3n4)c4c(c(C(=O)[C@@](C([H])([H])
[H])(O\C([H])=C([H])\[C@]([H])(OC([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]1([H])C([H])([H])[H])O5)c5c(C([H])([H])[H])c6[O-])c6c2O[H])=O)O[H]",26.2178,1.87912,0.56044,TRUE
884,Rifampicin,DB01045,approved,"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(2
1)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",InChIKey=JQXXHWHPUNPDRT-WLSIYKJHSA-N,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=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)C(O)=C2C(O)=C3C,"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(2
1)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/p-1/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1","c1(c(c(O[H])c(\C([H])=N\N2C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C2([H])[H])c3c1O[H])c(C(=O)[C@@](C([H])([H])[H])(O\C([H])=C([H])\[C@]([H])(OC([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([
H])(OC(=O)C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])\C([H])=C([H])\C([H])=C(\C([H])([H])[H])/C(=O)N3[H])O4)c4c5C([H])([H
])[H])c5[O-]",23.7888,2.54432,0.758832,TRUE
625,Etoposide,DB00773,approved,"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",InChIKey=VJJPUSNTGOMMGY-MRVIYFEKSA-N,[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(O)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@H]2O[C@@H]1O[C@]2([H])CO[C@@H](C)O[C@@]2([H])[C@H](O)[C@H]1O,"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","O([C@@]1([H])[C@@]([H])([C@]([H])([C@@]2([H])[C@@]([H])(C([H])([H])O[C@@]([H])(C([H])([H])[H])O2)O1)O[H])O[H])[C@]3([H])c4c(c([H])c(c5c4[H])OC([H])([H])O5)[C@@]([H])(c6c([H])c(c(c(c6[H])OC([H])([H])[H
])O[H])OC([H])([H])[H])[C@@]([H])(C(=O)O7)[C@]3([H])C7([H])[H]",23.527,2.53029,0.754648,TRUE
930,Fluvastatin,DB01095,approved,"InChI=1/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-/s2",InChIKey=FJLGEFLZQAZZCD-NDDZYTDBNA-N,CC(C)N1C(\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)=C(C2=CC=CC=C12)C1=CC=C(F)C=C1,"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)/p-1/b12-11+/t18-,19-/m1/s1",Fc(c([H])c([H])c1c(c(c([H])c([H])c([H])c2[H])c2n3C([H])(C([H])([H])[H])C([H])([H])[H])c3\C([H])=C([H])\[C@]([H])(C([H])([H])[C@]([H])(C([H])([H])C(=O)[O-])O[H])O[H])c([H])c1[H],19.3915,2.33248,0.695651,TRUE
1032,Rifapentine,DB01201,approved,"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",InChIKey=WDZCUPBHRAEYDL-GZAUEHORSA-N,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=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)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,"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","c(c(c1C([H])([H])[H])[O-])(c(c(N([H])C(=O)\C(=C([H])/C([H])=C([H])/[C@]([H])(C([H])([H])[H])[C@@]([H])([C@]([H])([C@]([H])([C@]([H])([C@@]([H])([C@@]([H])([C@]([H])(\C([H])=C([H])\O2)OC([H])([H])[H])C
([H])([H])[H])OC(=O)C([H])([H])[H])C([H])([H])[H])O[H])C([H])([H])[H])O[H])\C([H])([H])[H])c(\C([H])=N\N3C([H])([H])C([H])([H])[N+]([H])(C4([H])C([H])([H])C([H])([H])C([H])([H])C4([H])[H])C([H])([H])C
3([H])[H])c5O[H])O[H])c5c(c16)C(=O)[C@@]2(O6)C([H])([H])[H]",19.1197,2.31817,0.691385,TRUE
1226,Lopinavir,DB01601,approved,"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",InChIKey=KJHKTHWMRKYKJE-SUGCFTRWSA-N,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,"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","O([H])[C@]([H])([C@]([H])(C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])N([H])C(C([H])([H])Oc2c(C([H])([H])[H])c([H])c([H])c([H])c2C([H])([H])[H])=O)C([H])([H])[C@]([H])(C([H])([H])c3c([H])c([H])c([H])c(
[H])c3[H])N([H])C([C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])N4C(N([H])C([H])([H])C([H])([H])C4([H])[H])=O)=O",18.2372,2.27096,0.677304,TRUE
473,Rifabutin,DB00615,approved,"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)5
5)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",InChIKey=ATEBXHFBFRCZMA-VXTBVIBXSA-N,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)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)=C1NC3(CCN(CC3)CC(C)C)N=C21,"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)5
5)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,52-55H,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","C1([N+]([H])=C(C(=N1)C2=C3O[H])c(c34)c(C([C@@]5(C([H])([H])[H])O\C([H])=C([H])\[C@@]([H])([C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C(
[H])([H])[H])[C@]([H])([C@]([H])(\C([H])=C([H])\C([H])=C(/C(=O)N2[H])\C([H])([H])[H])C([H])([H])[H])O[H])OC([H])([H])[H])=O)c(c(C([H])([H])[H])c4[O-])O5)(C([H])([H])C([H])([H])N(C([H])([H])C([H])(C([H
])([H])[H])C([H])([H])[H])C6([H])[H])C6([H])[H]",17.4662,2.22881,0.664732,TRUE
315,Teniposide,DB00444,approved,"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",InChIKey=NRUKOCRGYNPUPR-PSZSYXFXSA-N,[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(O)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@H]2O[C@@H]1O[C@]2([H])COC(O[C@@]2([H])[C@H](O)[C@H]1O)C1=CC=CS1,"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","s1c([H])c([H])c([H])c1[C@@]([H])(OC([H])([H])[C@]([H])([C@]2([H])[C@@]([H])([C@]([H])([C@]3([H])O[C@]4([H])c5c(c([H])c(c6c5[H])OC([H])([H])O6)[C@@]([H])(c7c([H])c(c(c(c7[H])OC([H])([H])[H])O[H])OC([H]
)([H])[H])[C@@]([H])(C(=O)O8)[C@]4([H])C8([H])[H])O[H])O[H])O3)O2",17.4128,2.22586,0.663852,TRUE
273,Sorafenib,DB00398,approved; investigational,"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)",InChIKey=MLDQJTXFUGDVEO-UHFFFAOYSA-N,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,"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)",Clc(c([H])c([H])c1N([H])C(N([H])c2c([H])c([H])c(c([H])c2[H])Oc(c([H])c([H])n3)c([H])c3C(N([H])C([H])([H])[H])=O)=O)c(C(F)(F)F)c1[H],15.2658,2.10427,0.627589,TRUE
1449,Regorafenib,DB08896,approved,"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)",InChIKey=FNHKPVJBJVTLMP-UHFFFAOYSA-N,CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1,"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)",c1(Cl)c(C(F)(F)F)c([H])c(N([H])C(=O)N([H])c2c([H])c([H])c(Oc3c([H])c(C(=O)N([H])C([H])([H])[H])nc([H])c3[H])c([H])c2F)c([H])c1[H],13.4898,1.99981,0.596434,TRUE
1434,Pitavastatin,DB08860,approved,"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",InChIKey=VGYFMXBACGZSIL-MCBHFWOFSA-N,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O,"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)/p-1/b12-11+/t18-,19-/m1/s1",O=C(C([H])([H])[C@@]([H])(C([H])([H])[C@@]([H])(\C([H])=C([H])\c1c(C2([H])C([H])([H])C2([H])[H])nc(c3c1c4c([H])c([H])c(F)c([H])c4[H])c([H])c([H])c([H])c3[H])O[H])O[H])[O-],12.2048,1.92242,0.573353,TRUE
646,Sulfasalazine,DB00795,approved,"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+",InChIKey=NCEXYHBECQHGNR-QZQOTICOSA-N,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1,"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)/p-1/b21-20+",c1(c([H])c([H])c(N=Nc2c([H])c([H])c(O[H])c(C(=O)[O-])c2[H])c([H])c1[H])S(=O)(=O)N([H])c3nc([H])c([H])c([H])c3[H],11.8089,1.8983,0.566158,TRUE
854,Clobetasol propionate,DB01013,approved,"InChI=1/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-/s2",InChIKey=CBGUOGMQLZIXBE-KBUOYLHWNA-N,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,"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/s
1","[C@]1([C@@](OC(=O)C([H])([H])C([H])([H])[H])(C(=O)C([H])([H])Cl)[C@@]([H])(C([H])([H])[H])C2([H])[H])([C@@]2([H])[C@@]3([H])[C@@]([C@@]([H])(O[H])C1([H])[H])(F)[C@]4(C([H])([H])[H])C(C([H])([H])C3([H]
)[H])=C([H])C(C([H])=C4[H])=O)C([H])([H])[H]",11.4186,1.87439,0.559028,TRUE
454,Halobetasol Propionate,DB00596,approved,"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",InChIKey=BDSYKGHYMJNPAB-YKQIDFLYSA-N,[H][C@]1(F)CC2C3C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)C3(C)CC(O)[C@]2(F)C2(C)C=CC(=O)C=C12,"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","ClC([H])([H])C([C@]1([C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])([C@]2([H])[C@@]([C@@]3(C([H])([H])[H])C(=C([H])C(C([H])=C3[H])=O)[C@]([H])(C2([H])[H])F)([C@@]([H])(C4([H])[H])O[H])F)[C@@]14C([H])(
[H])[H])OC(C([H])([H])C([H])([H])[H])=O)=O",10.5077,1.81803,0.542221,TRUE
463,Sulindac,DB00605,approved,"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-",InChIKey=MLKXDPUZXIRXEP-MFOYZWKCSA-N,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O,"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)/p-1/b17-9-/t25-/m1/s1",C(=C([H])/c1c([H])c([H])c(S(C([H])([H])[H])=O)c([H])c1[H])(/c(c([H])c([H])c(F)c2[H])c23)\C(C([H])([H])[H])=C3C([H])([H])C(=O)[O-],10.0355,1.78841,0.533386,TRUE
269,Beclomethasone,DB00394,approved; investigational,"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",InChIKey=KUVIULQEHSCUHY-XYWKZLDCSA-N,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,"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","[C@]1([C@@]2([C@@]([H])([C@@]([H])([C@](C([H])([H])[H])(C([H])([H])[C@]2([H])O[H])[C@@]3(OC(=O)C([H])([H])C([H])([H])[H])C(=O)C([H])([H])OC(=O)C([H])([H])C([H])([H])[H])C([H])([H])[C@]3([H])C([H])([H]
)[H])C([H])([H])C4([H])[H])Cl)(C4=C([H])C(=O)C([H])=C1[H])C([H])([H])[H]",10.0064,1.78658,0.532839,TRUE
517,Verapamil,DB00661,approved,"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",InChIKey=SGTNSNPWRIOYBX-UHFFFAOYSA-N,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,"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/p+1/t27-/m0/s1","O(C([H])([H])[H])c(c(c([H])c([H])c1[C@](C#N)(C([H])([H])C([H])([H])C([H])([H])[N@@+]([H])(C([H])([H])[H])C([H])([H])C([H])([H])c2c([H])c([H])c(c(c2[H])OC([H])([H])[H])OC([H])([H])[H])C([H])(C([H])([H]
)[H])C([H])([H])[H])OC([H])([H])[H])c1[H]",9.85861,1.77722,0.530048,TRUE
298,Zolpidem,DB00425,approved,"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",InChIKey=ZAFYATHCZYHLPB-UHFFFAOYSA-N,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1,"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",O=C(C([H])([H])c1c(c2c([H])c([H])c(C([H])([H])[H])c([H])c2[H])nc(c([H])c([H])c(C([H])([H])[H])c3[H])n13)N(C([H])([H])[H])C([H])([H])[H],7.83154,1.66187,0.495646,TRUE
206,Tolcapone,DB00323,approved; withdrawn,"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",InChIKey=MIQPIUSUKVNLNT-UHFFFAOYSA-N,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O,"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/p-1",O=C(c1c([H])c([H])c(C([H])([H])[H])c([H])c1[H])c2c([H])c(c(c(c2[H])[N+](=O)[O-])O[H])[O-],7.19556,1.5403,0.459387,TRUE
446,Fluticasone Propionate,DB00588,approved,"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",InChIKey=WMWTYOKRWGGJOA-CENSZEJFSA-N,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,"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","C1([H])=C([H])[C@](C([H])([H])[H])([C@@](F)([C@@]([H])(O[H])C([H])([H])[C@](C([H])([H])[H])([C@](C(SC([H])([H])F)=O)(OC(=O)C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C2([H])[H])[C@@]23[H])[C@@
]3([H])C([H])([H])[C@]4([H])F)C4=C([H])C1=O",6.67518,1.58212,0.47186,TRUE
952,Amiodarone,DB01118,approved; investigational,"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",InChIKey=IYIKLHRQXLHMJQ-UHFFFAOYSA-N,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,"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/p+1",Ic(c1[H])c(c(c([H])c1C(c(c2c(c([H])c([H])c([H])c2[H])o3)c3C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=O)I)OC([H])([H])C([H])([H])[N+]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],6.33232,1.56098,0.465554,TRUE
51,Vitamin E,DB00163,approved; nutraceutical,"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",InChIKey=GVJHHUAWPYXKBD-IEOSBIPESA-N,CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C,"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","O1c(c(C([H])([H])[H])c(C([H])([H])[H])c(c2C([H])([H])[H])O[H])c2C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[
C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]",6.02896,1.5423,0.459984,TRUE
1089,Darunavir,DB01264,approved,"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",InChIKey=CJBJHOAVZSMMDJ-HEXNFIEUSA-N,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,"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","S(c1c([H])c([H])c(c([H])c1[H])N([H])[H])(N(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])N([H])C(=O)O[C@@]([H])(C([H])([H])O
3)[C@]([H])(C([H])([H])C([H])([H])O4)[C@@]34[H])O[H])(=O)=O",5.88661,1.53355,0.457373,TRUE
1111,Fosamprenavir,DB01319,approved,"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)/t
21-,23-,24+/m0/s1",InChIKey=MLBVMOWEQCZNCC-OEMFJLHTSA-N,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,"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)/p
-1/t21-,23-,24+/m0/s1","S(c1c([H])c([H])c(c([H])c1[H])N([H])[H])(N(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])N([H])C(=O)O[C@]([H])(C3([H])[H])C(
[H])([H])C([H])([H])O3)OP(=O)(O[H])[O-])(=O)=O",5.67202,1.52036,0.453442,TRUE
339,Fluoxetine,DB00472,approved,"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",InChIKey=RTHCYVBBDHJXIQ-UHFFFAOYSA-N,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,"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/p+1/t16-/m0/s1",FC(c(c([H])c([H])c1O[C@]([H])(c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C([H])([H])[N+]([H])([H])C([H])([H])[H])c([H])c1[H])(F)F,5.5738,1.51434,0.451645,TRUE
912,Atorvastatin,DB01076,approved,"InChI=1/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
)/p-1",InChIKey=XUKUURHRXDUEBC-UHFFFAOYNA-M,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CCC(O)CC(O)CC([O-])=O)C1=CC=C(F)C=C1)C1=CC=CC=C1,"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,39,4
0)/t26-,27-/m0/s1","C([H])([H])([H])C([H])(C([N+]([H])(C(=C1c(c([H])c([H])c2[H])c([H])c2[H])c(c([H])c([H])c(F)c3[H])c3[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([O-])=O)=C1C(=O)N([H])
c(c([H])c([H])c([H])c4[H])c4[H])C([H])([H])[H]",5.36929,1.5018,0.447906,TRUE
344,Chlorpromazine,DB00477,approved,"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",InChIKey=ZPEIMTDSQAKGNT-UHFFFAOYSA-N,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,"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/p+2",Clc(c([H])c([H])c1c2[N@@+]([H])(c3c(c([H])c([H])c([H])c3[H])S1)C([H])([H])C([H])([H])C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])[H])c2[H],5.23032,1.4933,0.445369,TRUE
1376,Fosaprepitant,DB06717,approved,"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)(H2,3
6,37,38)/t12-,19+,20-/m1/s1",InChIKey=BARDROPHSZEBKC-OITMNORJSA-N,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,"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)(H2,3
6,37,38)/p-2/t12-,19+,20-/m1/s1",P(n1c(nc(C([H])([H])N(C([H])([H])C([H])([H])O2)[C@@]([H])(c3c([H])c([H])c(c([H])c3[H])F)[C@@]2([H])O[C@]([H])(C([H])([H])[H])c4c([H])c(C(F)(F)F)c([H])c(C(F)(F)F)c4[H])n1)O[H])(=O)([O-])[O-],5.18574,1.49057,0.444556,TRUE
348,Raloxifene,DB00481,approved; investigational,"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",InChIKey=GZUITABIAKMVPG-UHFFFAOYSA-N,OC1=CC=C(C=C1)C1=C(C(=O)C2=CC=C(OCCN3CCCCC3)C=C2)C2=C(S1)C=C(O)C=C2,"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",s1c(c([H])c(c([H])c2[H])O[H])c2c(C(c(c([H])c([H])c3OC([H])([H])C([H])([H])N4C([H])([H])C([H])([H])C([H])([H])C([H])([H])C4([H])[H])c([H])c3[H])=O)c1c5c([H])c([H])c(c([H])c5[H])O[H],5.15944,1.48896,0.444076,TRUE
1059,Saquinavir,DB01232,approved; investigational,"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/h4-6,9-13,16-18,26-27,30-3
3,45H,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",InChIKey=QWAXKHKRTORLEM-LINFGICFSA-N,CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)C1=NC2=CC=CC=C2C=C1,"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/h4-6,9-13,16-18,26-27,30-3
3,45H,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","O=C([C@]([H])(C([H])([H])[C@@]1([H])[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C2([H])[H])N2C([H])([H])[C@]([H])([C@]([H])(C([H])([H])c3c([H])c([H])c([H])c([H])c3[H])N([H])C([C@]([H])(C([H
])([H])C(N([H])[H])=O)N([H])C(c4c([H])c([H])c(c([H])c([H])c([H])c5[H])c5n4)=O)=O)O[H])N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]",5.07931,1.48406,0.442615,TRUE
1324,Eltrombopag,DB06210,approved,"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-",InChIKey=XDXWLKQMMKQXPV-QYQHSDTDSA-N,CC1=NN(C(=O)\C1=N/NC1=C(O)C(=CC=C1)C1=CC=CC(=C1)C(O)=O)C1=CC=C(C)C(C)=C1,"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/h4-13,30-31H,1-3H3,(H,32,33)/p-1/b27-26+",c1([H])c([H])c(C(=O)[O-])c([H])c(c2c([H])c([H])c([H])c(N=Nc3c(O[H])n(c4c([H])c([H])c(C([H])([H])[H])c(C([H])([H])[H])c4[H])nc3C([H])([H])[H])c2O[H])c1[H],5.07743,1.48395,0.442581,TRUE
557,Amprenavir,DB00701,approved,"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",InChIKey=YMARZQAQMVYCKC-OEMFJLHTSA-N,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,"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","S(c1c([H])c([H])c(c([H])c1[H])N([H])[H])(N(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])N([H])C(=O)O[C@]([H])(C3([H])[H])C(
[H])([H])C([H])([H])O3)O[H])(=O)=O",5.02043,1.48047,0.441543,TRUE
1440,Fidaxomicin,DB08874,approved,"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(6
0)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",InChIKey=ZVGNESXIJDCBKN-KFGPIHIUSA-N,"CC[C@H]1\C=C(C)\[C@@H](O)C\C=C\C=C(CO[C@@H]2O[C@H](C)[C@@H](OC(=O)C3=C(CC)C(Cl)=C(O)C(Cl)=C3O)[C@H](O)[C@@H]2OC)\C(=O)OC(C\C=C(/C)\C=C(C)\[C@@H]1O[C@@H]1OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]1O)[C@
@H](C)O","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(6
0)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/p-1/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","[C@@]1([H])(O[C@@]([H])(\C(\C([H])([H])[H])=C([H])\C(\C([H])([H])[H])=C([H])\C([H])([H])[C@]2([H])[C@@]([H])(C([H])([H])[H])O[H])[C@@]([H])(C([H])([H])C([H])([H])[H])\C([H])=C(/C([H])([H])[H])\[C@@]([
H])(O[H])C([H])([H])\C([H])=C([H])\C([H])=C(/C([H])([H])O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)c4c([O-])c(Cl)c(O[H])c(Cl)c4C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@]3([H])OC([H])([H]
)[H])\C(=O)O2)[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(OC(C([H])(C([H])([H])[H])C([H])([H])[H])=O)C(C([H])([H])[H])(C([H])([H])[H])O1",4.9856,1.47834,0.440908,TRUE
172,Amcinonide,DB00288,approved,"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+,2
4-,25-,27-,28+/m0/s1",InChIKey=ILKJAFIWWBXGDU-MOGDOJJUSA-N,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O,"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+,2
4-,25-,27-,28+/m0/s1","F[C@]([C@]1(C([H])([H])[H])C(=C([H])C(C([H])=C1[H])=O)C([H])([H])C2([H])[H])([C@]([H])(C3([H])[H])O[H])[C@]2([H])[C@]([H])(C([H])([H])[C@]([H])([C@@]45C(C([H])([H])OC(C([H])([H])[H])=O)=O)OC6(C([H])([
H])C([H])([H])C([H])([H])C6([H])[H])O4)[C@]35C([H])([H])[H]",4.85693,1.47049,0.438567,TRUE
1389,Difluprednate,DB06781,approved,"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",InChIKey=WYQPLTPSGFELIB-JTQPXKBDSA-N,[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,"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","C([H])([H])([H])C([H])([H])C([H])([H])C(O[C@@]1(C(C([H])([H])OC(C([H])([H])[H])=O)=O)[C@]2(C([H])([H])[H])[C@]([H])([C@@]3([H])[C@@](F)([C@](C([H])([H])[H])(C(=C4[H])[C@@]([H])(F)C3([H])[H])C([H])=C([
H])C4=O)[C@@]([H])(O[H])C2([H])[H])C([H])([H])C1([H])[H])=O",4.81655,1.46803,0.437832,TRUE
306,Prochlorperazine,DB00433,approved,"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",InChIKey=WIKYUJGCLQQFNW-UHFFFAOYSA-N,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,"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/p+2",Clc(c([H])c([H])c1c2[N@@+]([H])(c3c(c([H])c([H])c([H])c3[H])S1)C([H])([H])C([H])([H])C([H])([H])N4C([H])([H])C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])C4([H])[H])c2[H],4.71824,1.46204,0.436046,TRUE
537,Amphotericin B,DB00681,approved; investigational,"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",InChIKey=APKFDSVGJQXUKY-INPOYWNPSA-N,"[H][C@]12C[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](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C
(O)=O)O2","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","[C@@]12([H])O[C@](C([H])([H])[C@]([H])(O[H])[C@@]1([H])C(=O)[O-])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(
O[H])C([H])([H])C(=O)O[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])([C@@]([H])(C([H])([H])[H])\C([H])=C([H])\C([H])=C([H])\C([H])=C([H])\C([H])=C([H])\C([H])=C([H])\C([H])=C([H])\C([H]
)=C([H])\[C@]([H])(O[C@]3([H])O[C@@]([H])([C@@]([H])(O[H])[C@]([H])([N+]([H])([H])[H])[C@]3([H])O[H])C([H])([H])[H])C2([H])[H])O[H]",4.55814,1.45229,0.43314,TRUE
529,Aprepitant,DB00673,approved; investigational,"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",InChIKey=ATALOFNDEOCMKK-OITMNORJSA-N,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,"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",[C@]1([H])(OC([H])([H])C([H])([H])N(C([H])([H])c2nn([H])c(O[H])n2)[C@@]1([H])c3c([H])c([H])c(F)c([H])c3[H])O[C@]([H])(C([H])([H])[H])c4c([H])c(C(F)(F)F)c([H])c(C(F)(F)F)c4[H],4.49188,1.44826,0.431938,TRUE
1076,Olsalazine,DB01250,approved,"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+",InChIKey=QQBDLJCYGRGAKP-FOCLMDBBSA-N,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O,"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)/p-2/b16-15+",c1(c([H])c([H])c(O[H])c(C(=O)[O-])c1[H])N=Nc2c([H])c([H])c(O[H])c(C(=O)[O-])c2[H],4.43219,1.44464,0.430857,TRUE
853,Cinacalcet,DB01012,approved,"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",InChIKey=VDHAWDNDOKGFTD-MRXNPFEDSA-N,C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12,"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/p+1/t16-/m1/s1",FC(c(c([H])c([H])c([H])c1C([H])([H])C([H])([H])C([H])([H])[N+]([H])([H])[C@]([H])(C([H])([H])[H])c2c([H])c([H])c([H])c(c([H])c([H])c([H])c3[H])c23)c1[H])(F)F,4.40697,1.4431,0.4304,TRUE
909,Atazanavir,DB01072,approved; investigational,"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",InChIKey=AXRYRYVKAWYZBR-GASGPIRDSA-N,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,"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","O([H])[C@@]([H])(C([H])([H])N(C([H])([H])c1c([H])c([H])c(c2c([H])c([H])c([H])c([H])n2)c([H])c1[H])N([H])C([C@]([H])(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])N([H])C(=O)OC([H])([H])[H])=O)[C@]([
H])(C([H])([H])c3c([H])c([H])c([H])c([H])c3[H])N([H])C([C@]([H])(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])N([H])C(=O)OC([H])([H])[H])=O",4.40304,1.44287,0.430329,TRUE
1423,Ivacaftor,DB08820,approved,"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)",InChIKey=PURKAOJPTOLRMP-UHFFFAOYSA-N,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,"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)",O([H])c(c([H])c(c1C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])N([H])C(c(c2[H])c(c3c(c([H])c([H])c([H])c3[H])n2)O[H])=O)c(c1[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],4.38839,1.44198,0.430063,TRUE
1197,Difenoxin,DB01501,approved; illicit,"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)",InChIKey=UFIVBRCCIRTJTN-UHFFFAOYSA-N,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,"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)/p-1",[O-]C(C(c1c([H])c([H])c([H])c([H])c1[H])(C([H])([H])C([H])([H])N2C([H])([H])C([H])([H])C(C#N)(c3c([H])c([H])c([H])c([H])c3[H])c4c([H])c([H])c([H])c([H])c4[H])C([H])([H])C2([H])[H])=O,4.19434,1.43021,0.426553,TRUE
361,Entacapone,DB00494,approved; investigational,"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+",InChIKey=JRURYQJSLYLRLN-BJMVGYQFSA-N,CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N,"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/p-1/b10-5+",O=C(\C(\C#N)=C([H])\c1c([H])c(c(c(c1[H])[N+](=O)[O-])O[H])[O-])N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],4.18542,1.42967,0.426392,TRUE
886,Fluocinonide,DB01047,approved; investigational,"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",InChIKey=WJOHZNCJWYWUJD-IUGZLZTKSA-N,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O,"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","F[C@]([C@]1(C([H])([H])[H])C(=C([H])C(C([H])=C1[H])=O)[C@]([H])(C2([H])[H])F)([C@]([H])(C3([H])[H])O[H])[C@]2([H])[C@]([H])(C([H])([H])[C@]([H])([C@@]45C(C([H])([H])OC(C([H])([H])[H])=O)=O)OC(C([H])([
H])[H])(C([H])([H])[H])O4)[C@]35C([H])([H])[H]",4.17599,1.4291,0.426222,TRUE
1010,Podofilox,DB01179,approved,"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",InChIKey=YJGVMLPVUAXIQN-XVVDYKMHSA-N,[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(OC)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@@H]2O,"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",O1C([C@]([H])([C@]([H])(c2c([H])c(c(c(c2[H])OC([H])([H])[H])OC([H])([H])[H])OC([H])([H])[H])c3c(c([H])c(c4c3[H])OC([H])([H])O4)[C@]5([H])O[H])[C@]5([H])C1([H])[H])=O,4.1343,1.42657,0.425469,TRUE
370,Ritonavir,DB00503,approved; investigational,"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",InChIKey=NCDNCNXCDXHOMX-XGKFQTDJSA-N,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,"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","s1c([H])c(C([H])([H])N(C([H])([H])[H])C(N([H])[C@]([H])(C(N([H])[C@@]([H])(C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])[C@@]([H])([C@]([H])(C([H])([H])c3c([H])c([H])c([H])c([H])c3[H])N([H])C
(=O)OC([H])([H])c4c([H])nc([H])s4)O[H])=O)C([H])(C([H])([H])[H])C([H])([H])[H])=O)nc1C([H])(C([H])([H])[H])C([H])([H])[H]",4.03766,1.42072,0.423725,TRUE
872,Probenecid,DB01032,approved,"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)",InChIKey=DBABZHXKTCFAPX-UHFFFAOYSA-N,CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O,"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)/p-1",S(c1c([H])c([H])c(C(=O)[O-])c([H])c1[H])(N(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])(=O)=O,4.02475,1.41994,0.423492,TRUE
916,Diphenoxylate,DB01081,approved; illicit,"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",InChIKey=HYPPXZBJBPSRLK-UHFFFAOYSA-N,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,"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","O(C([H])([H])C([H])([H])[H])C(C(c1c([H])c([H])c([H])c([H])c1[H])(C([H])([H])C([H])([H])N2C([H])([H])C([H])([H])C(C#N)(c3c([H])c([H])c([H])c([H])c3[H])c4c([H])c([H])c([H])c([H])c4[H])C([H])([H])C2([H])
[H])=O",3.94994,1.41542,0.422143,TRUE
401,Nortriptyline,DB00540,approved,"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",InChIKey=PHVGLTMQBUFIQQ-UHFFFAOYSA-N,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,"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/p+1",[N+]([H])([H])(C([H])([H])[H])C([H])([H])C([H])([H])\C([H])=C(\c(c([H])c([H])c([H])c1[H])c1C2([H])[H])/c(c([H])c([H])c([H])c3[H])c3C2([H])[H],3.90771,1.41287,0.421382,TRUE
1141,Troleandomycin,DB01361,approved,"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/h19-2
6,30-37,40H,15-18H2,1-14H3/t19-,20+,21-,22+,23+,24+,25+,26-,30-,31-,32-,33-,34-,35-,36-,37+,40-,41+/m0/s1",InChIKey=LQCLVBQBTUVCEQ-QTFUVMRISA-N,CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O,"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/h19-2
6,30-37,40H,15-18H2,1-14H3/t19-,20+,21-,22+,23+,24+,25+,26-,30-,31-,32-,33-,34-,35-,36-,37+,40-,41+/m0/s1","O1C([H])([H])[C@@]1(C([C@]([H])(C([H])([H])[H])[C@]([H])([C@@]([H])(C([H])([H])[H])[C@@]2([H])C([H])([H])[H])OC(C([H])([H])[H])=O)=O)C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]([H])([C@@]([H])(C([H])([H
])[H])[C@@]([H])([C@@]([H])(C([H])([H])[H])C(=O)O2)O[C@@]3([H])C([H])([H])[C@@]([H])([C@]([H])([C@]([H])(C([H])([H])[H])O3)OC(C([H])([H])[H])=O)OC([H])([H])[H])O[C@@]4([H])[C@@]([H])([C@]([H])(C([H])(
[H])[C@@]([H])(C([H])([H])[H])O4)N(C([H])([H])[H])C([H])([H])[H])OC(C([H])([H])[H])=O",3.84374,1.40901,0.42023,TRUE
750,Ondansetron,DB00904,approved,"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",InChIKey=FELGMEQIXOGIFQ-UHFFFAOYSA-N,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2,"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/t13-/m1/s1",O=C(c(c1c(c([H])c([H])c([H])c1[H])n2C([H])([H])[H])c2C([H])([H])C3([H])[H])[C@@]3([H])C([H])([H])n4c([H])c([H])nc4C([H])([H])[H],3.78318,1.40535,0.419141,TRUE
855,Balsalazide,DB01014,approved; investigational,"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+",InChIKey=IPOKCKJONYRRHP-FMQUCBEESA-N,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O,"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)/p-2/b20-19+",c1(c([H])c(c([H])c([H])c1O[H])N=Nc(c([H])c2[H])c([H])c([H])c2C(N([H])C([H])([H])C([H])([H])C(=O)[O-])=O)C([O-])=O,3.54718,1.39114,0.414902,TRUE
1457,Glycerol Phenylbutyrate,DB08909,approved,"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",InChIKey=ZSDBFLMJVAGKOU-UHFFFAOYSA-N,O=C(CCCC1=CC=CC=C1)OCC(COC(=O)CCCC1=CC=CC=C1)OC(=O)CCCC1=CC=CC=C1,"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","O(C(C([H])([H])C([H])([H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])=O)C([H])([H])C([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])
C([H])([H])c3c([H])c([H])c([H])c([H])c3[H]",3.41229,1.38304,0.412485,TRUE
95,Adapalene,DB00210,approved,"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)",InChIKey=LZCDAPDGXCYOEH-UHFFFAOYSA-N,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,"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)/p-1/t17-,18+,19-,28-",O(C([H])([H])[H])c1c([H])c([H])c(c2c([H])c([H])c(c([H])c(C(=O)[O-])c([H])c3[H])c3c2[H])c([H])c1C45C([H])([H])[C@]([H])(C([H])([H])[C@@]([H])(C6([H])[H])C4([H])[H])C([H])([H])[C@@]6([H])C5([H])[H],3.40156,1.3824,0.412293,TRUE
503,Nystatin,DB00646,approved,"InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-35(65-47-45(60)42(48)44(59)30(4)64-47)26-39(56)41(46(61)62)38(55)24-34(52)23-37(54)36(53)20-19-31(49)21-32(50)22-33(51)25-40(57)63-29(3)2
8(2)43(27)58/h5-6,8,10-18,27-33,35-39,41-45,47,49-51,53-56,58-60H,7,9,19-26,48H2,1-4H3,(H,61,62)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27?,28?,29?,30-,31?,32?,33?,35?,36?,37?,38?,39?,41?,42+,43?,44
-,45+,47?/m1/s1",InChIKey=ZDFDJJJGIRGMBE-AFARJNEBSA-N,C[C@H]1OC(OC2CC(O)C(C(O)CC(=O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C(O)C(C)\C=C\C=C\CC\C=C\C=C\C=C\C=C\2)C(O)=O)[C@@H](O)[C@@H](N)[C@@H]1O,"InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-35(65-47-45(60)42(48)44(59)30(4)64-47)26-39(56)41(46(61)62)38(55)24-34(52)23-37(54)36(53)20-19-31(49)21-32(50)22-33(51)25-40(57)63-29(3)2
8(2)43(27)58/h5-6,8,10-18,27-33,35-39,41-45,47,49-51,53-56,58-60H,7,9,19-26,48H2,1-4H3,(H,61,62)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29+,30-,31-,32-,33+,35-,36+,37+,38-,39-,41+,42+,43-,44
-,45+,47+/m1/s1","O1[C@]([H])(C([H])([H])[H])[C@]([H])([C@@]([H])([C@@]([H])([C@]1([H])O[C@]([H])(\C([H])=C([H])\C([H])=C([H])\C([H])=C([H])\C([H])=C([H])\C([H])([H])C([H])([H])\C([H])=C([H])\C([H])=C([H])\[C@@]([H])(C
([H])([H])[H])[C@]([H])([C@]([H])(C([H])([H])[H])[C@]2([H])C([H])([H])[H])O[H])C([H])([H])[C@]([H])([C@@]([H])(C(=O)[O-])[C@@]([H])(C([H])([H])C(C([H])([H])[C@@]([H])([C@]([H])(C([H])([H])C([H])([H])[
C@]([H])(C([H])([H])[C@]([H])(C([H])([H])[C@@]([H])(C([H])([H])C(=O)O2)O[H])O[H])O[H])O[H])O[H])=O)O[H])O[H])O[H])[N+]([H])([H])[H])O[H]",3.32226,1.37764,0.410875,TRUE
1246,Thioproperazine,DB01622,approved,"InChI=1S/C22H30N4O2S2/c1-23(2)30(27,28)18-9-10-22-20(17-18)26(19-7-4-5-8-21(19)29-22)12-6-11-25-15-13-24(3)14-16-25/h4-5,7-10,17H,6,11-16H2,1-3H3",InChIKey=VZYCZNZBPPHOFY-UHFFFAOYSA-N,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1,"InChI=1S/C22H30N4O2S2/c1-23(2)30(27,28)18-9-10-22-20(17-18)26(19-7-4-5-8-21(19)29-22)12-6-11-25-15-13-24(3)14-16-25/h4-5,7-10,17H,6,11-16H2,1-3H3/p+2","S1c(c([H])c([H])c([H])c2[H])c2[N@@+]([H])(c3c1c([H])c([H])c(c3[H])S(N(C([H])([H])[H])C([H])([H])[H])(=O)=O)C([H])([H])C([H])([H])C([H])([H])N4C([H])([H])C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])
C4([H])[H]",3.28062,1.37514,0.41013,TRUE
1011,Rescinnamine,DB01180,approved,"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",InChIKey=SZLZWPPUNLXJEA-QEGASFHISA-N,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,"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/t20-,24+,26-,29-,31+,34+/m1/s1","O(C([H])([H])[H])[C@@]([H])([C@@]([H])(C([H])([H])[C@]([H])(C1([H])[H])[C@]2([H])C([H])([H])[C@]([H])(c3c(c4c(c([H])c(c([H])c4[H])OC([H])([H])[H])n3[H])C([H])([H])C5([H])[H])N15)OC(C([H])=C([H])c6c([H
])c(c(c(c6[H])OC([H])([H])[H])OC([H])([H])[H])OC([H])([H])[H])=O)[C@@]2([H])C(=O)OC([H])([H])[H]",3.23383,1.37234,0.409294,TRUE
544,Mycophenolate mofetil,DB00688,approved; investigational,"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+",InChIKey=RTGDFNSFWBGLEC-SYZQJQIISA-N,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C,"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+","O1C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])OC(C([H])([H])C([H])([H])\C(\C([H])([H])[H])=C([H])\C([H])([H])c(c(c(C(=O)O2)c3C2([H])[H])O[H])c(c3C([H])([H])[H])OC([H])([H])[H])=O)C([H])([H])C1([H])[
H]",3.20307,1.3705,0.408745,TRUE
833,Oxaprozin,DB00991,approved,"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)",InChIKey=OFPXSFXSNFPTHF-UHFFFAOYSA-N,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1,"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)/p-1",o1c(C([H])([H])C([H])([H])C(=O)[O-])nc(c2c([H])c([H])c([H])c([H])c2[H])c1c3c([H])c([H])c([H])c([H])c3[H],3.20207,1.37044,0.408727,TRUE
711,Diflunisal,DB00861,approved,"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)",InChIKey=HUPFGZXOMWLGNK-UHFFFAOYSA-N,OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1,"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)/p-1",Fc1c([H])c(c([H])c([H])c1c2c([H])c([H])c(c(C(=O)[O-])c2[H])O[H])F,3.09551,1.36406,0.406826,TRUE
62,Pravastatin,DB00175,approved,"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",InChIKey=TUZYXOIXSAXUGO-PZAWKZKUSA-N,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC,"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)/p-1/t13-,14-,16+,17+,18+,19-,20-,22
-/m0/s1","O(C([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])=O)[C@@]1([H])C([H])([H])[C@@]([H])(C([H])=C(C([H])=C([H])[C@]([H])(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[C@]([H]
)(C([H])([H])C(=O)[O-])O[H])O[H])[C@]12[H])O[H]",3.08327,1.36333,0.406608,TRUE
1030,Tubocurarine,DB01199,approved,"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",InChIKey=JFJZZMVDLULRGK-URLMMPGGSA-O,[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3,"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+2/t28-,29+/m0/s1","O1c2c([H])c([H])c(c([H])c2[H])C([H])([H])[C@@]3([H])c(c([H])c(c(c4[H])OC([H])([H])[H])Oc(c(c([H])c5[H])O[H])c([H])c5C([H])([H])[C@]6([H])c(c1c(c(c7[H])OC([H])([H])[H])O[H])c7C([H])([H])C([H])([H])[N+]
6(C([H])([H])[H])C([H])([H])[H])c4C([H])([H])C([H])([H])[N@+]3([H])C([H])([H])[H]",3.06986,1.36253,0.406369,TRUE
836,Auranofin,DB00995,approved,"InChI=1S/C14H20O9S.C6H15P.Au/c1-6(15)19-5-10-11(20-7(2)16)12(21-8(3)17)13(14(24)23-10)22-9(4)18;1-4-7(5-2)6-3;/h10-14,24H,5H2,1-4H3;4-6H2,1-3H3;/q;;+1/p-1/t10-,11-,12+,13-,14+;;/m1../s1",InChIKey=AUJRCFUBUPVWSZ-XTZHGVARSA-M,CCP(CC)(CC)=[Au]S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O,"InChI=1S/C14H20O9S.C6H15P.Au/c1-6(15)19-5-10-11(20-7(2)16)12(21-8(3)17)13(14(24)23-10)22-9(4)18;1-4-7(5-2)6-3;/h10-14,24H,5H2,1-4H3;4-6H2,1-3H3;/q;;+1/p-1/t10-,11-,12+,13-,14+;;/m1../s1","[C@@]1([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[C@@]([H])(S[Au]=P(C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]1([H])OC(=O)C([H])([H])
[H])C([H])([H])OC(C([H])([H])[H])=O",3.05874,1.36187,0.406171,TRUE
449,Fluocinolone Acetonide,DB00591,approved; investigational,"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",InChIKey=FEBLZLNTKCEFIT-VSXGLTOVSA-N,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,"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","F[C@]([C@]1(C([H])([H])[H])C(=C([H])C(C([H])=C1[H])=O)[C@]([H])(C2([H])[H])F)([C@]([H])(C3([H])[H])O[H])[C@]2([H])[C@]([H])(C([H])([H])[C@]([H])([C@@]45C(C([H])([H])O[H])=O)OC(C([H])([H])[H])(C([H])([
H])[H])O4)[C@]35C([H])([H])[H]",2.97699,1.35699,0.404715,TRUE
589,Naftifine,DB00735,approved,"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+",InChIKey=OZGNYLLQHRPOBR-DHZHZOJOSA-N,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,"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",N(C([H])([H])[H])(C([H])([H])C([H])=C([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])c2c([H])c([H])c([H])c(c([H])c([H])c([H])c3[H])c23,2.85678,1.34982,0.402577,TRUE
924,Deserpidine,DB01089,approved,"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,10-11,14-16
H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1",InChIKey=CVBMAZKKCSYWQR-WCGOZPBSSA-N,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2,"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,10-11,14-16
H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1","O(C([H])([H])[H])[C@@]([H])([C@@]([H])(C([H])([H])[C@]([H])(C1([H])[H])[C@]2([H])C([H])([H])[C@]([H])(c3c(c4c(c([H])c([H])c([H])c4[H])n3[H])C([H])([H])C5([H])[H])N15)OC(c6c([H])c(c(c(c6[H])OC([H])([H]
)[H])OC([H])([H])[H])OC([H])([H])[H])=O)[C@@]2([H])C(=O)OC([H])([H])[H]",2.84929,1.34937,0.402444,TRUE
1429,Vismodegib,DB08828,approved,"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)",InChIKey=BPQMGSKTAYIVFO-UHFFFAOYSA-N,CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)NC1=CC=C(Cl)C(=C1)C1=CC=CC=N1,"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)",c1([H])nc(c2c(Cl)c([H])c([H])c(N([H])C(=O)c3c(Cl)c([H])c(S(=O)(=O)C([H])([H])[H])c([H])c3[H])c2[H])c([H])c([H])c1[H],2.82118,1.3477,0.401945,TRUE
460,Ivermectin,DB00602,approved,"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+/m10/s1",InChIKey=SPBDXSGPUHCETR-CVSKBELMSA-N,"CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)O[C@H](C[C@@H]1OC)O[C@H]1[C@@H](C)\C=C\C=C2/CO[C@@H]3[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]4C[C@@H](C\C=C1/C)O[C@@]1(CC[C@H](C)[C@@H](C(C)C)O1)C4)[C@]23O.CC
[C@@H](C)[C@H]1O[C@@]2(CC[C@@H]1C)O[C@@H]1C\C=C(C)\[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC)C4)[C@@H](OC)C3)[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@@H](C1)C
2)[C@]34O","InChI=1S/C48H74O14/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/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26+,28+,30+,31+,33-,34+,35+,36+,37+,38+,39+,40-,41+,42+,43-,44+,45-,47-,48-/m1/s1","C([H])([H])([H])C([H])([H])[C@]([H])([C@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(O[C@@]3([H])C([H])([H])[C@]([H])(OC(=O)[C@@]([H])([C@@](O[H])([C@]4([H])O5)\C(\C5([H])[H])=C([H])\
C([H])=C([H])\[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])C7([H])[H])[C@@]([H])(O
C([H])([H])[H])C6([H])[H])\C(\C([H])([H])[H])=C([H])\C3([H])[H])C([H])=C(C([H])([H])[H])[C@@]4([H])O[H])C2([H])[H])O1)C([H])([H])[H]",2.80015,1.34645,0.401571,TRUE
1428,Lomitapide,DB08827,approved,"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)",InChIKey=MBBCVAKAJPKAKM-UHFFFAOYSA-N,FC(F)(F)CNC(=O)C1(CCCCN2CCC(CC2)NC(=O)C2=C(C=CC=C2)C2=CC=C(C=C2)C(F)(F)F)C2=CC=CC=C2C2=CC=CC=C12,"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)","c1(C(C([H])([H])C([H])([H])C([H])([H])C([H])([H])N2C([H])([H])C([H])([H])C([H])(N([H])C(=O)c3c([H])c([H])c([H])c([H])c3c4c([H])c([H])c(C(F)(F)F)c([H])c4[H])C([H])([H])C2([H])[H])(C(=O)N([H])C([H])([H]
)C(F)(F)F)c(c([H])c([H])c([H])c5[H])c56)c6c([H])c([H])c([H])c1[H]",2.67414,1.33895,0.399337,TRUE
1456,Canagliflozin,DB08907,approved,"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",InChIKey=XTNGUQKDFGDXSJ-ZXGKGEBGSA-N,[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(C)C(CC2=CC=C(S2)C2=CC=C(F)C=C2)=C1,"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",[C@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(c2c([H])c(C([H])([H])c3c([H])c([H])c(c4c([H])c([H])c(F)c([H])c4[H])s3)c(C([H])([H])[H])c([H])c2[H])[C@]([H])(O[H])[C@@]1([H])O[H],2.6333,1.33653,0.398613,TRUE
70,Pentagastrin,DB00183,approved,"InChI=1S/C37H49N7O9S/c1-22(2)21-53-37(52)39-15-13-31(45)41-29(18-24-20-40-26-12-8-7-11-25(24)26)35(50)42-27(14-16-54-3)34(49)44-30(19-32(46)47)36(51)43-28(33(38)48)17-23-9-5-4-6-10-23/h4-12,20,22,27-3
0,40H,13-19,21H2,1-3H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t27-,28-,29-,30-/m0/s1",InChIKey=ALXRNCVIQSDJAO-KRCBVYEFSA-N,CSCC[C@H](NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)CCNC(=O)OCC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O,"InChI=1S/C37H49N7O9S/c1-22(2)21-53-37(52)39-15-13-31(45)41-29(18-24-20-40-26-12-8-7-11-25(24)26)35(50)42-27(14-16-54-3)34(49)44-30(19-32(46)47)36(51)43-28(33(38)48)17-23-9-5-4-6-10-23/h4-12,20,22,27-3
0,40H,13-19,21H2,1-3H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/p-1/t27-,28-,29-,30-/m0/s1","S(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C(N([H])[C@]([H])(C(N([H])[C@]([H])(C(N([H])[H])=O)C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])=O)C([H])([H])C(=O)[O-])=O)N([H])C([C@]([H])(C([H])([H])
c(c([H])n2[H])c3c2c([H])c([H])c([H])c3[H])N([H])C(C([H])([H])C([H])([H])N([H])C(=O)OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])=O)=O",2.6029,1.33472,0.398075,TRUE
1446,Carfilzomib,DB08889,approved,"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,1
6-26H2,1-5H3,(H,41,46)(H,42,50)(H,43,48)(H,44,49)/t31-,32-,33-,34-,40+/m0/s1",InChIKey=BLMPQMFVWMYDKT-NZTKNTHTSA-N,CC(C)C[C@H](NC(=O)[C@H](CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1,"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,1
6-26H2,1-5H3,(H,41,46)(H,42,50)(H,43,48)(H,44,49)/t31-,32-,33-,34-,40+/m0/s1","C([H])([H])(N1C([H])([H])C([H])([H])OC([H])([H])C1([H])[H])C(=O)N([H])[C@@]([H])(C([H])([H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C(=O)N([H])[C@@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H]
)[H])C(=O)N([H])[C@@]([H])(C([H])([H])c3c([H])c([H])c([H])c([H])c3[H])C(=O)N([H])[C@@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)[C@@]4(C([H])([H])[H])C([H])([H])O4",2.60268,1.33471,0.398071,TRUE
972,Cefapirin,DB01139,approved,"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",InChIKey=UQLLWWBDSUHNEB-CZUORRHYSA-N,[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CSC1=CC=NC=C1)C(O)=O,"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)/p-1/t13-,16-/m1/s1",S1C([H])([H])C(C([H])([H])OC(C([H])([H])[H])=O)=C(C(=O)[O-])N2[C@@]1([H])[C@@]([H])(C2=O)N([H])C(C([H])([H])Sc(c([H])c([H])n3)c([H])c3[H])=O,2.55336,1.33178,0.397198,TRUE
400,Toremifene,DB00539,approved; investigational,"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-",InChIKey=XFCLJVABOIYOMF-QPLCGJKRSA-N,CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1,"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-",ClC([H])([H])C([H])([H])\C(\c1c([H])c([H])c([H])c([H])c1[H])=C(/c2c([H])c([H])c([H])c([H])c2[H])\c3c([H])c([H])c(c([H])c3[H])OC([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H],2.51,1.32921,0.396432,TRUE
1224,Probucol,DB01599,approved,"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",InChIKey=FYPMFJGVHOHGLL-UHFFFAOYSA-N,CC(C)(SC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C)SC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C,"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","c1(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c(O[H])c(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c([H])c(SC(C([H])([H])[H])(C([H])([H])[H])Sc2c([H])c(C(C([H])([H])[H])(C([H])([H])[H])C([H])
([H])[H])c(O[H])c(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c2[H])c1[H]",2.50062,1.32866,0.396266,TRUE
349,Celecoxib,DB00482,approved; investigational,"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)",InChIKey=RZEKVGVHFLEQIL-UHFFFAOYSA-N,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,"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)",S(c(c([H])c([H])c1n2c(c([H])c(C(F)(F)F)n2)c3c([H])c([H])c(C([H])([H])[H])c([H])c3[H])c([H])c1[H])(N([H])[H])(=O)=O,2.49231,1.32816,0.396119,TRUE
88,Sildenafil,DB00203,approved; investigational,"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)",InChIKey=BNRNXUUZRGQAQC-UHFFFAOYSA-N,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,"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)/p+1","S(c1c([H])c([H])c(c(c2nc(c(c(c(C([H])([H])C([H])([H])C([H])([H])[H])n3)n2)n3C([H])([H])[H])O[H])c1[H])OC([H])([H])C([H])([H])[H])(N4C([H])([H])C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])C4([H])[H]
)(=O)=O",2.48772,1.32789,0.396038,TRUE
1131,Saprisartan,DB01347,approved,"InChI=1S/C25H22BrF3N4O4S/c1-2-19-31-21(14-8-9-14)22(24(30)34)33(19)12-13-7-10-18-16(11-13)20(26)23(37-18)15-5-3-4-6-17(15)32-38(35,36)25(27,28)29/h3-7,10-11,14,32H,2,8-9,12H2,1H3,(H2,30,34)",InChIKey=DUEWVPTZCSAMNB-UHFFFAOYSA-N,CCC1=NC(C2CC2)=C(N1CC1=CC2=C(OC(=C2Br)C2=CC=CC=C2NS(=O)(=O)C(F)(F)F)C=C1)C(N)=O,"InChI=1S/C25H21BrF3N4O4S/c1-2-19-31-21(14-8-9-14)22(24(30)34)33(19)12-13-7-10-18-16(11-13)20(26)23(37-18)15-5-3-4-6-17(15)32-38(35,36)25(27,28)29/h3-7,10-11,14H,2,8-9,12H2,1H3,(H2,30,34)/q-1",Brc(c(c1c([H])c([H])c([H])c([H])c1[N-]S(C(F)(F)F)(=O)=O)o2)c(c2c([H])c([H])c3C([H])([H])n4c(C([H])([H])C([H])([H])[H])nc(c4C(N([H])[H])=O)C5([H])C([H])([H])C5([H])[H])c3[H],2.47591,1.32719,0.395829,TRUE
926,Butenafine,DB01091,approved,"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",InChIKey=ABJKWBDEJIDSJZ-UHFFFAOYSA-N,CN(CC1=CC=C(C=C1)C(C)(C)C)CC1=CC=CC2=CC=CC=C12,"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/p+1",[N@+]([H])(C([H])([H])[H])(C([H])([H])c1c([H])c([H])c([H])c(c([H])c([H])c([H])c2[H])c12)C([H])([H])c(c([H])c([H])c3C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c([H])c3[H],2.45763,1.32611,0.395506,TRUE
889,Novobiocin,DB01051,approved,"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",InChIKey=YJQPYGGHQPGBLI-KGSXXDOSSA-N,CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](OC2=C(C)C3=C(C=C2)C(O)=C(NC(=O)C2=CC=C(O)C(CC=C(C)C)=C2)C(=O)O3)OC1(C)C,"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)/p-1/t23-,25+,26-,29-/m1/s1","c12c(c([H])c([H])c(O[C@]3([H])OC([C@]([H])(OC([H])([H])[H])[C@@]([H])(OC(=O)N([H])[H])[C@@]3([H])O[H])(C([H])([H])[H])C([H])([H])[H])c1C([H])([H])[H])C([O-])=C(C(=O)O2)N([H])C(=O)c4c([H])c([H])c(O[H])
c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c4[H]",2.41832,1.32378,0.394812,TRUE
1284,Nilotinib,DB04868,approved; investigational,"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)",InChIKey=HHZIURLSWUIHRB-UHFFFAOYSA-N,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,"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)",FC(c(c([H])c(c1[H])N([H])C(c2c([H])c([H])c(C([H])([H])[H])c(c2[H])N([H])c3nc([H])c([H])c(c(c4[H])c([H])c([H])c([H])n4)n3)=O)c([H])c1n5c([H])nc(C([H])([H])[H])c5[H])(F)F,2.41079,1.32334,0.394679,TRUE
308,Bendroflumethiazide,DB00436,approved,"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)",InChIKey=HDWIHXWEUNVBIY-UHFFFAOYSA-N,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F,"InChI=1S/C15H13F3N3O4S2/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,(H-,19,22,23)/q-1/t14-/m0/s1",S1(c2c(c([H])c(C(F)(F)F)c(c2[H])S([N-][H])(=O)=O)N([H])[C@]([H])(C([H])([H])c3c([H])c([H])c([H])c([H])c3[H])N1[H])(=O)=O,2.39992,1.32269,0.394487,TRUE
1447,Linaclotide,DB08890,approved,"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)5
8(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",InChIKey=KXGCNMMJRFDFNR-WDRJZQOASA-N,"[H][C@]1(CSSC[C@]2([H])NC(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CSSC[C@H](N)C(=O)N3)NC2=O)C(=O)N[C@@]([H])
([C@@H](C)O)C(=O)NCC(=O)N1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O","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)5
8(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)/p-2/t26-,27+,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,46-/m0/s1","C(=O)([O-])C([H])([H])C([H])([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C([H])([H])c1c([H])c([H])c(O[H])c([H])c1[H])C(=O)N([H])[C@]2([H])C(=O)N3[H])N([H])C(=O)[C@]([H])(C([H])([H])SSC([H])([H])[C@@]([H])(C(
=O)N([H])[C@@]([H])([C@@]([H])(C([H])([H])[H])O[H])C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)[O-])C([H])([H])c4c([H])c([H])c(O[H])c([H])c4[H])C([H])([H])SSC2([H])[H])N([H])C
(=O)[C@]([H])(C([H])([H])[H])N([H])C(=O)[C@@]([H])(N5C(=O)[C@]([H])(C([H])([H])C(N([H])[H])=O)N([H])C6=O)C([H])([H])C([H])([H])C5([H])[H])N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])SSC([H])([H])[C@]36
[H]",2.34453,1.31942,0.39351,TRUE
128,Ranolazine,DB00243,approved; investigational,"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)",InChIKey=XKLMZUWKNUAPSZ-UHFFFAOYSA-N,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,"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)/t20-/m1/s1","O([H])[C@@]([H])(C([H])([H])Oc1c([H])c([H])c([H])c([H])c1OC([H])([H])[H])C([H])([H])N2C([H])([H])C([H])([H])N(C([H])([H])C(N([H])c3c(C([H])([H])[H])c([H])c([H])c([H])c3C([H])([H])[H])=O)C([H])([H])C2(
[H])[H]",2.34002,1.31915,0.393431,TRUE
547,Moexipril,DB00691,approved,"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/s
1",InChIKey=UWWDHYUMIORJTA-HSQYWUDLSA-N,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,"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)/p-1/t17-,21-,22-/
m0/s1","O=C([C@]([H])(C([H])([H])[H])N([H])[C@]([H])(C(=O)OC([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])N2C([H])([H])c(c([H])c(c(c3[H])OC([H])([H])[H])OC([H])([H])[H])c3C([H
])([H])[C@@]2([H])C(=O)[O-]",2.33539,1.31888,0.393349,TRUE
204,Amitriptyline,DB00321,approved,"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",InChIKey=KRMDCWKBEZIMAB-UHFFFAOYSA-N,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,"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/p+1",[N+]([H])(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])\C([H])=C(\c(c([H])c([H])c([H])c1[H])c1C2([H])[H])/c(c([H])c([H])c([H])c3[H])c3C2([H])[H],2.23063,1.31269,0.391504,TRUE
168,Acarbose,DB00284,approved; investigational,"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",InChIKey=XUFXOAAUWZOOIT-JMPDRRIHSA-N,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,"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","[C@]1([H])([C@]([H])(O[H])[C@]([H])([C@@]([H])(O[C@@]2([H])[C@]([H])(O[H])[C@]([H])([C@]([H])(O[H])O[C@]2([H])C([H])([H])O[H])O[H])O[C@]1([H])C([H])([H])O[H])O[H])O[C@@]3([H])O[C@@]([H])([C@@]([H])(N(
[H])[C@]4([H])[C@]([H])(O[H])[C@]([H])([C@@]([H])(O[H])C(C([H])([H])O[H])=C4[H])O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])[H]",2.21117,1.31154,0.391162,TRUE
1035,Mitoxantrone,DB01204,approved; investigational,"InChI=1S/C22H28N4O6/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",InChIKey=KKZJGLLVHKMTCM-UHFFFAOYSA-N,OCCNCCNC1=C2C(=O)C3=C(O)C=CC(O)=C3C(=O)C2=C(NCCNCCO)C=C1,"InChI=1S/C22H28N4O6/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/p+2",O=C1c2c(c(c([H])c([H])c2O[H])O[H])C(c(c(c([H])c([H])c3N([H])C([H])([H])C([H])([H])[N+]([H])([H])C([H])([H])C([H])([H])O[H])N([H])C([H])([H])C([H])([H])[N+]([H])([H])C([H])([H])C([H])([H])O[H])c13)=O,2.202,1.311,0.391001,TRUE
64,Valsartan,DB00177,approved; investigational,"InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1",InChIKey=ACWBQPMHZXGDFX-QFIPXVFZSA-N,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,"InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/p-1/t22-/m0/s1",[O-]C([C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])N(C(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=O)C([H])([H])c1c([H])c([H])c(c2c([H])c([H])c([H])c([H])c2c(nnn3[H])n3)c([H])c1[H])=O,2.19466,1.31057,0.390871,TRUE
408,Desoximetasone,DB00547,approved,"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",InChIKey=VWVSBHGCDBMOOT-IIEHVVJPSA-N,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,"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","F[C@]([C@]1(C([H])([H])[H])C(=C([H])C(C([H])=C1[H])=O)C([H])([H])C2([H])[H])([C@]([H])(C3([H])[H])O[H])[C@]2([H])[C@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]4([H])C(C([H])([H])O[H])=O)[C@]34C([
H])([H])[H]",2.19113,1.31036,0.390809,TRUE
1302,Trabectedin,DB05109,approved; investigational,"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",InChIKey=PKVRCIRHQMSYJX-AIFWHQITSA-N,[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31,"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","O1C([H])([H])Oc(c(C([H])([H])[H])c2OC(C([H])([H])[H])=O)c1c3c2[C@@]([H])(SC([H])([H])[C@@](C(=O)OC4([H])[H])(N([H])C([H])([H])C5([H])[H])c(c5c6[H])c([H])c(OC([H])([H])[H])c6O[H])[C@]7([H])N([C@@]([H])
(O[H])[C@]([H])(C8([H])[H])N(C([H])([H])[H])[C@]7([H])c9c8c([H])c(C([H])([H])[H])c(OC([H])([H])[H])c9O[H])[C@]34[H]",2.16808,1.309,0.390404,TRUE
1281,Dronedarone,DB04855,approved,"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",InChIKey=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,"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/p+1","S(C([H])([H])[H])(N([H])c(c([H])c([H])c(c1c(C(c2c([H])c([H])c(c([H])c2[H])OC([H])([H])C([H])([H])C([H])([H])[N+]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C
([H])([H])[H])=O)c3C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])o3)c1[H])(=O)=O",2.16068,1.30857,0.390274,TRUE
700,Perphenazine,DB00850,approved,"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",InChIKey=RGCVKNLCSQQDEP-UHFFFAOYSA-N,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,"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/p+2",Clc(c([H])c([H])c1c2[N@@+]([H])(c3c(c([H])c([H])c([H])c3[H])S1)C([H])([H])C([H])([H])C([H])([H])N4C([H])([H])C([H])([H])[N+]([H])(C([H])([H])C([H])([H])O[H])C([H])([H])C4([H])[H])c2[H],2.14152,1.30744,0.389937,TRUE
962,Bicalutamide,DB01128,approved,"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)",InChIKey=LKJPYSCBVHEWIU-UHFFFAOYSA-N,CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F,"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)/t17-/m0/s1",S(c1c([H])c([H])c(c([H])c1[H])F)(C([H])([H])[C@](C(N([H])c2c([H])c([H])c(C#N)c(C(F)(F)F)c2[H])=O)(C([H])([H])[H])O[H])(=O)=O,2.12652,1.30655,0.389674,TRUE
1124,Metocurine,DB01336,approved,"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,15-2
0H2,1-8H3/q+2/t31-,32+/m0/s1",InChIKey=JFXBEKISTKFVAB-AJQTZOPKSA-N,[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CC[N+]1(C)C)C2=C6)=C(OC)C=C5)=CC(OC)=C4OC)C=C3,"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,15-2
0H2,1-8H3/q+2/t31-,32+/m0/s1","O1c(c([H])c([H])c2C([H])([H])[C@@]3([H])c(c([H])c(c(c4[H])OC([H])([H])[H])Oc(c(c([H])c5[H])OC([H])([H])[H])c([H])c5C([H])([H])[C@]6([H])c(c1c(c(c7[H])OC([H])([H])[H])OC([H])([H])[H])c7C([H])([H])C([H]
)([H])[N+]6(C([H])([H])[H])C([H])([H])[H])c4C([H])([H])C([H])([H])[N+]3(C([H])([H])[H])C([H])([H])[H])c([H])c2[H]",2.12306,1.30635,0.389613,TRUE
91,Reserpine,DB00206,approved,"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",InChIKey=QEVHRUUCFGRFIF-MDEJGZGSSA-N,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,"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","O(C([H])([H])[H])[C@@]([H])([C@@]([H])(C([H])([H])[C@]([H])(C1([H])[H])[C@]2([H])C([H])([H])[C@]([H])(c3c(c4c(c([H])c(c([H])c4[H])OC([H])([H])[H])n3[H])C([H])([H])C5([H])[H])N15)OC(c6c([H])c(c(c(c6[H]
)OC([H])([H])[H])OC([H])([H])[H])OC([H])([H])[H])=O)[C@@]2([H])C(=O)OC([H])([H])[H]",2.05024,1.30206,0.388334,TRUE
1295,Tamibarotene,DB04942,approved; investigational,"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)",InChIKey=MUTNCGKQJGXKEM-UHFFFAOYSA-N,CC1(C)CCC(C)(C)C2=C1C=CC(NC(=O)C1=CC=C(C=C1)C(O)=O)=C2,"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)/p-1",O=C(c1c([H])c([H])c(C(=O)[O-])c([H])c1[H])N([H])c(c([H])c([H])c(c2C3(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C3([H])[H])c2[H],2.04802,1.30193,0.388295,TRUE
1293,Permethrin,DB04930,approved; investigational,"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",InChIKey=RLLPVAHGXHCWKJ-UHFFFAOYSA-N,CC1(C)C(C=C(Cl)Cl)C1C(=O)OCC1=CC(OC2=CC=CC=C2)=CC=C1,"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/t17-,19-/m0/s1",Cl\C(=C([H])\[C@@]1([H])[C@@]([H])(C(=O)OC([H])([H])c2c([H])c([H])c([H])c(c2[H])Oc3c([H])c([H])c([H])c([H])c3[H])C1(C([H])([H])[H])C([H])([H])[H])\Cl,2.02042,1.30031,0.387811,TRUE
177,Raltitrexed,DB00293,approved; investigational,"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",InChIKey=IVTVGDXNLFLDRM-HNNXBMFYSA-N,CN(CC1=CC2=C(NC(C)=NC2=O)C=C1)C1=CC=C(S1)C(=O)N[C@@H](CCC(O)=O)C(O)=O,"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)/p-2/t15-/m0/
s1",s1c(c([H])c([H])c1N(C([H])([H])[H])C([H])([H])c2c([H])c([H])c3c(c(nc(C([H])([H])[H])n3)O[H])c2[H])C(N([H])[C@]([H])(C(=O)[O-])C([H])([H])C([H])([H])C(=O)[O-])=O,2.01073,1.29974,0.387641,TRUE
321,Levothyroxine,DB00451,approved,"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",InChIKey=XUIIKFGFIJCVMT-LBPRGKRZSA-N,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O,"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)/p-1/t12-/m0/s1",Ic(c(c(c1[H])I)Oc2c([H])c(c(c(c2[H])I)[O-])I)c([H])c1C([H])([H])[C@@]([H])(C(=O)[O-])[N+]([H])([H])[H],2.0015,1.2992,0.387479,TRUE
374,Dextrothyroxine,DB00509,approved,"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",InChIKey=XUIIKFGFIJCVMT-GFCCVEGCSA-N,N[C@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O,"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)/p-1/t12-/m1/s1",c1(c([H])c(I)c(c(I)c1[H])Oc2c([H])c(I)c(c(c2[H])I)[O-])C([H])([H])[C@@]([H])([N+]([H])([H])[H])C([O-])=O,2.0015,1.2992,0.387479,TRUE
809,Telmisartan,DB00966,approved; investigational,"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)",InChIKey=RMMXLENWKUUMAY-UHFFFAOYSA-N,CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O,"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)","[O-]C(c1c([H])c([H])c([H])c([H])c1c(c([H])c([H])c2C([H])([H])n3c(C([H])([H])C([H])([H])C([H])([H])[H])[n+]([H])c(c(C([H])([H])[H])c([H])c(c4nc(c([H])c([H])c([H])c5[H])c5n4C([H])([H])[H])c6[H])c36)c([H
])c2[H])=O",1.98596,1.29828,0.387207,TRUE
191,Bexarotene,DB00307,approved; investigational,"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)",InChIKey=NAVMQTYZDKMPEU-UHFFFAOYSA-N,CC1=CC2=C(C=C1C(=C)C1=CC=C(C=C1)C(O)=O)C(C)(C)CCC2(C)C,"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)/p-1",[O-]C(c(c([H])c([H])c1C(=C([H])[H])c(c(C([H])([H])[H])c([H])c(c2C3(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C3([H])[H])c2[H])c([H])c1[H])=O,1.9763,1.29771,0.387038,TRUE
933,Rosuvastatin,DB01098,approved,"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",InChIKey=BPRHUIZQVSMCRT-VEUZHWNKSA-N,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O,"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","[n+]1([H])c(c(c(nc1N(C([H])([H])[H])S(=O)(=O)C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])\C([H])=C([H])\[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([O-])=O)c2c([H])c([H])c(F)c([H])
c2[H]",1.96985,1.29734,0.386925,TRUE
1165,Ciclesonide,DB01410,approved; investigational,"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",InChIKey=LUKZNWIVRBCLON-FOMURGDPSA-N,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(O2)C1CCCCC1)C(=O)COC(=O)C(C)C,"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","O1[C@]([H])(C2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])O[C@]([H])(C([H])([H])[C@@]([H])([C@@]3([H])[C@@]([H])([C@]4(C([H])([H])[H])C(=C([H])C(C([H])=C4[H])=O)C([H])([H])C3([H])[H])[
C@]([H])(C5([H])[H])O[H])[C@]56C([H])([H])[H])[C@@]16C(C([H])([H])OC(C([H])(C([H])([H])[H])C([H])([H])[H])=O)=O",1.9591,1.2967,0.386736,TRUE
785,Hexafluronium,DB00941,approved,"InChI=1S/C36H42N2.C2H6/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;1-2/h7-14,17-24,35-36H,5-6,15-16,25-26H2,1-4H3;1-2H3/
q+2;",InChIKey=UUNOBWWOFTYQRY-UHFFFAOYSA-N,CC.C[N+](C)(CCCCCC[N+](C)(C)C1C2=C(C=CC=C2)C2=C1C=CC=C2)C1C2=C(C=CC=C2)C2=C1C=CC=C2,"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","[N+](C([H])([H])[H])(C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])[H])(C([H])([H])[H])C1([H])c2c(c([H])c([H])c([H])c2[H])c(c([H])c([H])c([H])c3[H])
c13)C4([H])c5c(c([H])c([H])c([H])c5[H])c(c([H])c([H])c([H])c6[H])c46",1.95892,1.29669,0.386733,TRUE
731,Quinapril,DB00881,approved; investigational,"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",InChIKey=JSDRRTOADPPCHY-HSQYWUDLSA-N,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O,"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)/p-1/t17-,21-,22-/m0/s1","O=C([C@]([H])(C([H])([H])[H])N([H])[C@]([H])(C(=O)OC([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])N2C([H])([H])c(c([H])c([H])c([H])c3[H])c3C([H])([H])[C@@]2([H])C(=O)[
O-]",1.95337,1.29637,0.386636,TRUE
185,Flucloxacillin,DB00301,approved,"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",InChIKey=UIOFUWFRIANQPC-JKIFEVAISA-N,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=C(F)C=CC=C1Cl)C(O)=O,"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)/p-1/t13-,14+,17-/m1/s1",Clc1c([H])c([H])c([H])c(c1c(c(c(C([H])([H])[H])o2)C(N([H])[C@]([H])(C3=O)[C@]4([H])N3[C@@]([H])(C(=O)[O-])C(C([H])([H])[H])(C([H])([H])[H])S4)=O)n2)F,1.9415,1.29567,0.386428,TRUE
656,Minaprine,DB00805,approved,"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)",InChIKey=LDMWSLGGVTVJPG-UHFFFAOYSA-N,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,"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)",O1C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])N([H])c(c(C([H])([H])[H])c([H])c(c2c([H])c([H])c([H])c([H])c2[H])n3)n3)C([H])([H])C1([H])[H],1.9342,1.29524,0.3863,TRUE
678,Natamycin,DB00826,approved,"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",InChIKey=NCXMLFZGDNKEPB-BQGNJOPGSA-N,C[C@H]1OC(O[C@@H]2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C(O)=O)C[C@@H](O)C[C@H]3O[C@@H]3\C=C\C(=O)O[C@H](C)C\C=C\C=C\C=C\C=C\2)[C@@H](O)[C@@H](N)[C@@H]1O,"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","C([H])(/C([H])=C([H])/C([H])([H])[C@@]1([H])C([H])([H])[H])=C([H])\C([H])=C([H])\C([H])=C([H])\[C@]([H])(O[C@@]2([H])[C@@]([H])(O[H])[C@@]([H])([N+]([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[
H])O2)C([H])([H])[C@]3([H])O[C@](C([H])([H])[C@]([H])(O[H])[C@@]3([H])C(=O)[O-])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]4([H])[C@]([H])(O4)\C([H])=C([H])\C(=O)O1",1.92265,1.29456,0.386098,TRUE
1234,Deferasirox,DB01609,approved; investigational,"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)",InChIKey=BOFQWVMAQOTZIW-UHFFFAOYSA-N,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,"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)/p-1",n1c(c2c(O[H])c([H])c([H])c([H])c2[H])n(c3c([H])c([H])c(C([O-])=O)c([H])c3[H])nc1c4c(O[H])c([H])c([H])c([H])c4[H],1.90535,1.29355,0.385795,TRUE
555,Nicergoline,DB00699,approved,"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",InChIKey=YSEXMKHXIOCEJA-FVFQAYNVSA-N,[H][C@@]12CC3=CN(C)C4=CC=CC(=C34)[C@]1(C[C@@H](COC(=O)C1=CC(Br)=CN=C1)CN2C)OC,"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",Brc(c([H])n1)c([H])c(c1[H])C(=O)OC([H])([H])[C@@]([H])(C([H])([H])N2C([H])([H])[H])C([H])([H])[C@]3([C@@]2([H])C([H])([H])c(c([H])n4C([H])([H])[H])c(c4c([H])c([H])c5[H])c35)OC([H])([H])[H],1.88856,1.29256,0.385501,TRUE
346,Amikacin,DB00479,approved,"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+,1
1-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1",InChIKey=LKCWBDHBTVXHDL-RMDFUYIESA-N,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,"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)/p+1/t6-,7+,8-,9+,1
0+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1","O([C@]1([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C([H])([H])O[H])O1)O[H])N([H])[H])O[H])[C@]2([H])[C@]([H])([C@@]([H])([C@]([H])(C([H])([H])[C@@]2([H])N([H])C([C@]([H])(C([H])([H])C([H])([H])[N+
]([H])([H])[H])O[H])=O)N([H])[H])O[C@]3([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C([H])([H])N([H])[H])O3)O[H])O[H])O[H])O[H]",1.88478,1.29234,0.385435,TRUE
388,Tolnaftate,DB00525,approved,"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",InChIKey=FUSNMLFNXJSCDI-UHFFFAOYSA-N,CN(C(=S)OC1=CC2=CC=CC=C2C=C1)C1=CC=CC(C)=C1,"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/p+1",S=C([N@@+]([H])(C([H])([H])[H])c1c([H])c([H])c([H])c(C([H])([H])[H])c1[H])Oc(c([H])c([H])c(c([H])c([H])c([H])c2[H])c23)c3[H],1.86161,1.29098,0.38503,TRUE
498,Simvastatin,DB00641,approved,"InChI=1S/C25H38O5/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/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1",InChIKey=RYMZZMVNJRMUDD-HGQWONQESA-N,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC,"InChI=1S/C25H38O5/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/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1","[C@]1([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])=C(C([H])=C([H])[C@]([H])(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]3([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C(=O)O3)[C@]12[H])OC(C(C(
[H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])=O",1.86098,1.29094,0.385019,TRUE
510,Latanoprost,DB00654,approved; investigational,"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",InChIKey=GGXICVAJURFBLW-CEYXHVGTSA-N,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1,"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","[C@]1([H])(C([H])([H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])[C@@]1([H])C([H])([H])\C([H])=C([H])/C([H])([H])C([H])([H])C
([H])([H])C(=O)OC([H])(C([H])([H])[H])C([H])([H])[H])O[H]",1.85667,1.29069,0.384943,TRUE
964,Prednicarbate,DB01130,approved,"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",InChIKey=FNPXMHRZILFCKX-UHFFFAOYSA-N,CCOC(=O)OC1(CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C)C(=O)COC(=O)CC,"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
+/m1/s1","O(C(=O)OC([H])([H])C([H])([H])[H])[C@]1(C(C([H])([H])OC(C([H])([H])C([H])([H])[H])=O)=O)C([H])([H])C([H])([H])[C@@]([H])([C@]2([H])[C@@]([H])([C@@]3(C([H])([H])[H])C(=C([H])C(C([H])=C3[H])=O)C([H])([H
])C2([H])[H])[C@@]([H])(C4([H])[H])O[H])[C@@]14C([H])([H])[H]",1.8509,1.29035,0.384842,TRUE
1245,Pipotiazine,DB01621,approved,"InChI=1S/C24H33N3O3S2/c1-25(2)32(29,30)20-8-9-24-22(18-20)27(21-6-3-4-7-23(21)31-24)14-5-13-26-15-10-19(11-16-26)12-17-28/h3-4,6-9,18-19,28H,5,10-17H2,1-2H3",InChIKey=JOMHSQGEWSNUKU-UHFFFAOYSA-N,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1,"InChI=1S/C24H33N3O3S2/c1-25(2)32(29,30)20-8-9-24-22(18-20)27(21-6-3-4-7-23(21)31-24)14-5-13-26-15-10-19(11-16-26)12-17-28/h3-4,6-9,18-19,28H,5,10-17H2,1-2H3/p+2","S1c(c([H])c([H])c([H])c2[H])c2[N@@+]([H])(c3c1c([H])c([H])c(c3[H])S(N(C([H])([H])[H])C([H])([H])[H])(=O)=O)C([H])([H])C([H])([H])C([H])([H])[N@+]4([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])C([H]
)([H])O[H])C([H])([H])C4([H])[H]",1.82139,1.28862,0.384326,TRUE
359,Fosinopril,DB00492,approved,"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",InChIKey=BIDNLKIUORFRQP-FKDWWROVSA-N,CCC(=O)OC(OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C,"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)/p-1
/t25-,26+,30-,39-/m1/s1","P(C([H])([H])C([H])([H])C([H])([H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])(C([H])([H])C(N2[C@]([H])(C(=O)[O-])C([H])([H])[C@]([H])(C2([H])[H])C3([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3(
[H])[H])=O)(=O)O[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])OC(C([H])([H])C([H])([H])[H])=O",1.80254,1.28752,0.383997,TRUE
1421,Ticagrelor,DB08816,approved,"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",InChIKey=OEKWJQXRCDYSHL-FNOIDJSQSA-N,CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1,"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","n1(nnc(c(N([H])[C@]2([H])C([H])([H])[C@@]2([H])c3c([H])c([H])c(F)c(F)c3[H])nc(SC([H])([H])C([H])([H])C([H])([H])[H])n4)c14)[C@@]5([H])[C@]([H])(O[H])[C@@]([H])([C@@]([H])(OC([H])([H])C([H])([H])O[H])C
5([H])[H])O[H]",1.7872,1.28662,0.383729,TRUE
330,Verteporfin,DB00460,approved; investigational,"InChI=1S/C41H42N4O8/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)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/h9-10,13,16
-19,38,42,44H,1,11-12,14-15H2,2-8H3,(H,46,47)/b28-16-,29-17-,30-19-,31-16-,32-18-,33-18-,34-17-,35-19-/t38-,41+/m0/s1",InChIKey=YTZALCGQUPRCGW-MXVXOLGGSA-N,COC(=O)CCC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(CCC(O)=O)=C5C)C(C=C)=C4C)C2=CC=C([C@@H](C(=O)OC)[C@@]32C)C(=O)OC)=C1C,"InChI=1S/C41H42N4O8/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)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/h9-10,13,16
-19,38,42,45H,1,11-12,14-15H2,2-8H3,(H,46,47)/p-1/b28-16-,33-18-,34-17-,35-19-/t38-,41+/m0/s1","O(C([H])([H])[H])C([C@]1([H])C(C(=O)OC([H])([H])[H])=C([H])C([H])=C2c(c([H])c3n([H])c(c([H])c(c(C([H])([H])[H])c4C([H])([H])C([H])([H])C(=O)[O-])nc4c([H])c(c(C([H])([H])C([H])([H])C(=O)OC([H])([H])[H]
)c5C([H])([H])[H])nc5c6[H])c(C([H])=C([H])[H])c3C([H])([H])[H])n([H])c6[C@]12C([H])([H])[H])=O",1.77804,1.28608,0.383569,TRUE
282,Ardeparin,DB00407,approved; withdrawn,"InChI=1S/C26H42N2O37S5/c1-4(30)27-7-9(31)13(6(56-23(7)39)3-55-67(43,44)45)58-26-19(65-70(52,53)54)12(34)16(20(62-26)22(37)38)60-24-8(28-66(40,41)42)15(63-68(46,47)48)14(5(2-29)57-24)59-25-18(64-69(49,
50)51)11(33)10(32)17(61-25)21(35)36/h5-20,23-26,28-29,31-34,39H,2-3H2,1H3,(H,27,30)(H,35,36)(H,37,38)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)",InChIKey=HTTJABKRGRZYRN-UHFFFAOYSA-N,CC(=O)NC1C(O)OC(COS(O)(=O)=O)C(OC2OC(C(OC3OC(CO)C(OC4OC(C(O)C(O)C4OS(O)(=O)=O)C(O)=O)C(OS(O)(=O)=O)C3NS(O)(=O)=O)C(O)C2OS(O)(=O)=O)C(O)=O)C1O,"InChI=1S/C26H42N2O37S5/c1-4(30)27-7-9(31)13(6(56-23(7)39)3-55-67(43,44)45)58-26-19(65-70(52,53)54)12(34)16(20(62-26)22(37)38)60-24-8(28-66(40,41)42)15(63-68(46,47)48)14(5(2-29)57-24)59-25-18(64-69(49,
50)51)11(33)10(32)17(61-25)21(35)36/h5-20,23-26,28-29,31-34,39H,2-3H2,1H3,(H,27,30)(H,35,36)(H,37,38)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/p-7/t5-,6+,7+,8+,9-,10-,11-,12+,13-,14
+,15+,16+,17+,18+,19-,20+,23-,24-,25+,26+/m0/s1","S(N([H])[C@@]([H])([C@]1([H])O[C@@]([H])([C@]([H])(C(=O)[O-])O2)[C@]([H])([C@@]([H])([C@]2([H])O[C@@]([H])([C@@]3([H])C([H])([H])OS(=O)(=O)[O-])[C@]([H])([C@]([H])([C@@]([H])(O[H])O3)N([H])C(C([H])([H
])[H])=O)O[H])OS(=O)(=O)[O-])O[H])[C@]([H])([C@@]([H])([C@]([H])(C([H])([H])O[H])O1)O[C@@]4([H])[C@@]([H])([C@]([H])([C@@]([H])([C@]([H])(C(=O)[O-])O4)O[H])O[H])OS(=O)(=O)[O-])OS(=O)(=O)[O-])(=O)(=O)[
O-]",1.75806,1.28491,0.38322,TRUE
542,Pentosan Polysulfate,DB00686,approved,"InChI=1S/C10H18O21S4/c11-3-1-26-10(8(31-35(22,23)24)5(3)28-32(13,14)15)27-4-2-25-9(12)7(30-34(19,20)21)6(4)29-33(16,17)18/h3-12H,1-2H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)/t3-,4-,5+,6+,7-,
8-,9-,10+/m1/s1",InChIKey=FCCNSUIJIOOXEZ-SJYYZXOBSA-N,O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O)[C@H](OS(O)(=O)=O)[C@H]2OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H]1OS(O)(=O)=O,"InChI=1S/C10H18O21S4/c11-3-1-26-10(8(31-35(22,23)24)5(3)28-32(13,14)15)27-4-2-25-9(12)7(30-34(19,20)21)6(4)29-33(16,17)18/h3-12H,1-2H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)/p-4/t3-,4-,5+,6+
,7-,8-,9-,10+/m1/s1",S(=O)(=O)([O-])O[C@]([H])([C@]([H])([C@]([H])(O[H])O1)OS(=O)(=O)[O-])[C@@]([H])(C1([H])[H])O[C@@]2([H])[C@@]([H])([C@]([H])([C@@]([H])(C([H])([H])O2)O[H])OS(=O)(=O)[O-])OS(=O)(=O)[O-],1.74738,1.28429,0.383034,TRUE
536,Moricizine,DB00680,approved; withdrawn,"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)",InChIKey=FUBVWMNBEHXPSU-UHFFFAOYSA-N,CCOC(=O)NC1=CC2=C(SC3=CC=CC=C3N2C(=O)CCN2CCOCC2)C=C1,"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)/p+1",S1c(c([H])c([H])c([H])c2[H])c2[N@@+]([H])(c3c1c([H])c([H])c(c3[H])N([H])C(=O)OC([H])([H])C([H])([H])[H])C(C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])O4)C([H])([H])C4([H])[H])=O,1.74034,1.28388,0.382911,TRUE
293,Promazine,DB00420,approved,"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",InChIKey=ZGUGWUXLJSTTMA-UHFFFAOYSA-N,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,"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/p+2",S1c(c([H])c([H])c([H])c2[H])c2[N+]([H])(c3c1c([H])c([H])c([H])c3[H])C([H])([H])C([H])([H])C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])[H],1.72972,1.28326,0.382725,TRUE
46,Folic Acid,DB00158,approved; nutraceutical,"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",InChIKey=OVBPIULPVIDEAO-LBPRGKRZSA-N,NC1=NC(=O)C2=NC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=CN=C2N1,"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)/p-2/t12-/m0/s1",[O-]C([C@]([H])(C([H])([H])C([H])([H])C(=O)[O-])N([H])C(c1c([H])c([H])c(c([H])c1[H])N([H])C([H])([H])c2c([H])nc3c(c(nc(N([H])[H])n3)O[H])n2)=O)=O,1.72315,1.28287,0.382611,TRUE
690,Clocortolone,DB00838,approved,"InChI=1S/C22H28ClFO4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-21(15,3)22(14,23)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",InChIKey=YMTMADLUXIRMGX-RFPWEZLHSA-N,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,"InChI=1S/C22H28ClFO4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-21(15,3)22(14,23)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","C1([H])=C([H])[C@](C([H])([H])[H])([C@@](Cl)([C@@]([H])(O[H])C([H])([H])[C@]2([C@@]3(C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]2([H])C(=O)C([H])([H])O[H])[H])C([H])([H])[H])[C@@]3([H])C([H])([H])[C@]4(
[H])F)C4=C([H])C1=O",1.7221,1.28281,0.382592,TRUE
1239,Acepromazine,DB01614,approved,"InChI=1S/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3",InChIKey=NOSIYYJFMPDDSA-UHFFFAOYSA-N,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O,"InChI=1S/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3/p+2",S1c(c([H])c([H])c([H])c2[H])c2[N@+]([H])(c3c1c([H])c([H])c(C(C([H])([H])[H])=O)c3[H])C([H])([H])C([H])([H])C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])[H],1.71598,1.28245,0.382485,TRUE
775,Methacycline,DB00931,approved,"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/h4-6,10,13-15,17,25,27,29,32H,1H2,2-3H3,(H2,23,31)/t10-,13?,14-,15+,17+,22+/m1/s1",InChIKey=IWFHNYCDKMICPE-LKTMJOCVSA-N,CN(C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3C(=C)C4=C(C(O)=CC=C4)C(=O)C3=C(O)[C@]2(O)C(=O)C(C(N)=O)C1=O,"InChI=1S/C22H21N2O8/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/h4-6,10,14-15,17,25-27,32H,1H2,2-3H3,(H2,23,31)/q-1/t10-,14-,15+,17+,22+/m1/s1",O([H])[C@](C([C-](C(N([H])[H])=O)C([C@@]1([H])N(C([H])([H])[H])C([H])([H])[H])=O)=O)(C(C(=C2O[H])[C@@]([H])(C(=C([H])[H])c3c2c(c([H])c([H])c3[H])O[H])[C@]4([H])O[H])=O)[C@]14[H],1.71153,1.28219,0.382408,TRUE
1247,Thiothixene,DB01623,approved,"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-",InChIKey=GFBKORZTTCHDGY-UWVJOHFNSA-N,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1,"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/p+1/b19-8-","S(c(c([H])c([H])c1c2\C(\c3c(c([H])c([H])c([H])c3[H])S1)=C([H])/C([H])([H])C([H])([H])[N+]4([H])C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C4([H])[H])c2[H])(N(C([H])([H])[H])C([H])([H])[H])(=O)=
O",1.68188,1.28046,0.381891,TRUE
338,Montelukast,DB00471,approved,"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",InChIKey=UCHDWCPVSPXUMX-TZIWLTJVSA-N,OC(=O)CC1(CC1)CS[C@H](CCC1=CC=CC=C1C(O)(C)C)C1=CC=CC(\C=C\C2=NC3=C(C=CC(Cl)=C3)C=C2)=C1,"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)/p-1/b15-10+/t32-/m1/s1","Clc(c([H])c([H])c(c([H])c([H])c1\C([H])=C([H])\c(c([H])c([H])c([H])c2[C@@]([H])(C([H])([H])C([H])([H])c3c([H])c([H])c([H])c([H])c3C(C([H])([H])[H])(C([H])([H])[H])O[H])SC([H])([H])C4(C([H])([H])C(=O)[
O-])C([H])([H])C4([H])[H])c2[H])c5n1)c5[H]",1.64007,1.27801,0.381162,TRUE
1442,Vemurafenib,DB08881,approved,"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)",InChIKey=GPXBXXGIAQBQNI-UHFFFAOYSA-N,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,"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)/p+1",c1(Cl)c([H])c([H])c(c([H])c1[H])c2c([H])c(c(n3[H])[n+]([H])c2[H])c(C(=O)c(c(F)c([H])c([H])c4N([H])S(C([H])([H])C([H])([H])C([H])([H])[H])(=O)=O)c4F)c3[H],1.63055,1.27746,0.380996,TRUE
1003,Kanamycin,DB01172,approved,"InChI=1/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-/s
2",InChIKey=SBUJHOSQTJFQJX-LCMAVPODNA-N,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,"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","[C@]1([H])([C@@]([H])([C@]([H])([C@]([H])(O[C@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])N([H])[H])O2)[C@@]([H])(N([H])[H])C1([H])[H])O[H])O[C@@]3([H])O[C@]([H])(C([H])
([H])O[H])[C@@]([H])(O[H])[C@]([H])(N([H])[H])[C@@]3([H])O[H])N([H])[H]",1.62504,1.27714,0.3809,TRUE
112,Lovastatin,DB00227,approved; investigational,"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",InChIKey=PCZOHLXUXFIOCF-BXMDZJJMSA-N,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,"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","O(C([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])=O)[C@@]1([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])=C(C([H])=C([H])[C@]([H])(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]3([H])C([H
])([H])[C@]([H])(C([H])([H])C(=O)O3)O[H])[C@]12[H]",1.59319,1.27528,0.380345,TRUE
1469,SOFOSBUVIR,DB08934,approved,"InChI=1/C22H29FN3O9P/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-/s2",InChIKey=TTZHDVOVKQGIBA-YUFAQMEMNA-N,CC(C)OC(=O)[C@H](C)N[P@](=O)(OCC1O[C@@H](N2C=CC(=O)NC2=O)[C@](C)(F)[C@@H]1O)OC1=CC=CC=C1,"InChI=1S/C22H29FN3O9P/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+/m0/s1","C([H])([H])([H])C([H])(C([H])([H])[H])OC(=O)[C@]([H])(C([H])([H])[H])N([H])P(OC([H])([H])[C@]1([H])[C@@]([H])(O[H])[C@](F)(C([H])([H])[H])[C@]([H])(N(C([H])=C([H])C(=O)N2[H])C2=O)O1)(Oc(c([H])c([H])c3
[H])c([H])c3[H])=O",1.59221,1.27522,0.380328,TRUE
1424,Azilsartan medoxomil,DB08822,approved,"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)",InChIKey=QJFSABGVXDWMIW-UHFFFAOYSA-N,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NOC(=O)N1)C(=CC=C2)C(=O)OCC1=C(C)OC(=O)O1,"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)",C1(C([H])([H])OC(c2c([H])c([H])c([H])c3c2n(C([H])([H])c4c([H])c([H])c(c5c([H])c([H])c([H])c([H])c5c6noc(O[H])n6)c([H])c4[H])c(OC([H])([H])C([H])([H])[H])n3)=O)=C(C([H])([H])[H])OC(=O)O1,1.54591,1.27252,0.379523,TRUE
1334,Sitaxentan,DB06268,approved; investigational,"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",InChIKey=PHWXUGHIIBDVKD-UHFFFAOYSA-N,CC1=NOC(NS(=O)(=O)C2=C(SC=C2)C(=O)CC2=CC3=C(OCO3)C=C2C)=C1Cl,"InChI=1S/C18H14ClN2O6S2/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",Clc(c(C([H])([H])[H])n1)c([N-]S(c(c([H])c([H])s2)c2C(C([H])([H])c3c([H])c4c(c([H])c3C([H])([H])[H])OC([H])([H])O4)=O)(=O)=O)o1,1.53922,1.27213,0.379406,TRUE
1066,Chlorprothixene,DB01239,approved; withdrawn,"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+",InChIKey=WSPOMRSOLSGNFJ-VGOFMYFVSA-N,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2,"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/p+1/b14-7+",c1([H])c(c2c([H])c([H])c1[H])\C(=C([H])/C([H])([H])C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])[H])\c3c(c([H])c([H])c(Cl)c3[H])S2,1.52525,1.27131,0.379163,TRUE
261,Valrubicin,DB00385,approved,"InChI=1S/C34H36F3NO13/c1-4-5-9-21(40)49-13-20(39)33(47)11-16-24(19(12-33)51-22-10-17(27(41)14(2)50-22)38-32(46)34(35,36)37)31(45)26-25(29(16)43)28(42)15-7-6-8-18(48-3)23(15)30(26)44/h6-8,14,17,19,22,2
7,41,43,45,47H,4-5,9-13H2,1-3H3,(H,38,46)/t14?,17?,19-,22?,27?,33-/m0/s1",InChIKey=ZOCKGBMQLCSHFP-ZQUOIQDWSA-N,CCCCC(=O)OCC(=O)[C@@]1(O)C[C@H](OC2CC(NC(=O)C(F)(F)F)C(O)C(C)O2)C2=C(C1)C(O)=C1C(=O)C3=C(C(=O)C1=C2O)C(OC)=CC=C3,"InChI=1S/C34H36F3NO13/c1-4-5-9-21(40)49-13-20(39)33(47)11-16-24(19(12-33)51-22-10-17(27(41)14(2)50-22)38-32(46)34(35,36)37)31(45)26-25(29(16)43)28(42)15-7-6-8-18(48-3)23(15)30(26)44/h6-8,14,17,19,22,2
7,41,43,45,47H,4-5,9-13H2,1-3H3,(H,38,46)/t14-,17+,19-,22+,27+,33-/m0/s1","FC(C(N([H])[C@@]([H])([C@@]([H])([C@]([H])(C([H])([H])[H])O1)O[H])C([H])([H])[C@@]1([H])O[C@]2([H])c3c(c(c(C(c(c([H])c([H])c([H])c4OC([H])([H])[H])c4C5=O)=O)c5c3O[H])O[H])C([H])([H])[C@@](C(C([H])([H]
)OC(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=O)=O)(C2([H])[H])O[H])=O)(F)F",1.49223,1.26939,0.378589,TRUE
200,Gefitinib,DB00317,approved; investigational,"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)",InChIKey=XGALLCVXEZPNRQ-UHFFFAOYSA-N,COC1=C(OCCCN2CCOCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1,"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)",Clc(c(c([H])c([H])c1N([H])c(c(c2c([H])c(c3OC([H])([H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])O4)C([H])([H])C4([H])[H])OC([H])([H])[H])c3[H])nc([H])n2)F)c1[H],1.49014,1.26927,0.378553,TRUE
960,Dutasteride,DB01126,approved; investigational,"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,35,3
6)/t15-,16-,17-,19+,21+,24-,25+/m0/s1",InChIKey=JWJOTENAMICLJG-QWBYCMEYSA-N,[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])NC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)NC1=CC(=CC=C1C(F)(F)F)C(F)(F)F,"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,35,3
6)/t15-,16+,17+,19-,21-,24+,25-/m1/s1","C([H])(=C([H])[C@@]1(C([H])([H])[H])[C@]2(C([H])([H])C([H])([H])[C@]([C@@]13[H])([H])[C@]4([C@@](C([H])([H])C3([H])[H])(C([H])([H])[H])[C@@]([H])(C(N([H])c5c(C(F)(F)F)c([H])c([H])c(C(F)(F)F)c5[H])=O)C
([H])([H])C4([H])[H])[H])[H])C(=O)N2[H]",1.45747,1.26736,0.377986,TRUE
1008,Idarubicin,DB01177,approved,"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",InChIKey=XDXDZDZNSLXDNA-TZNDIEGXSA-N,C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O,"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/p+1/t10-,15-,16-,17-,21+
,26-/m0/s1","O([C@@]1([H])C([H])([H])[C@@]([H])([C@@]([H])([C@]([H])(C([H])([H])[H])O1)O[H])[N+]([H])([H])[H])[C@]2([H])c3c(c(c(C(c(c([H])c([H])c([H])c4[H])c4C5=O)=O)c5c3O[H])O[H])C([H])([H])[C@@](C(C([H])([H])[H]
)=O)(C2([H])[H])O[H]",1.44567,1.26668,0.377781,TRUE
426,Cisatracurium Besylate,DB00565,approved,"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",InChIKey=XXZSQOVSEBAPGS-DONVQRBFSA-L,[O-]S(=O)(=O)C1=CC=CC=C1.[O-]S(=O)(=O)C1=CC=CC=C1.COC1=C(OC)C=C(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C=C2)C=C1,"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","O(C([H])([H])[H])c(c(c([H])c(C([H])([H])C([H])([H])[N@+]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])OC(C([H])([H])C([H])([H])[N@@+]2(C([H])([H])
[H])C([H])([H])C([H])([H])c(c([H])c(c(c3[H])OC([H])([H])[H])OC([H])([H])[H])c3[C@@]2([H])C([H])([H])c4c([H])c([H])c(c(c4[H])OC([H])([H])[H])OC([H])([H])[H])=O)c5[C@@]1([H])C([H])([H])c6c([H])c([H])c(c
(c6[H])OC([H])([H])[H])OC([H])([H])[H])OC([H])([H])[H])c5[H]",1.42377,1.2654,0.3774,TRUE
586,Atracurium,DB00732,approved,"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",InChIKey=YXSLJKQTIDHPOT-UHFFFAOYSA-N,COC1=C(OC)C=C(CC2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3C2CC2=CC(OC)=C(OC)C=C2)C=C1,"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","O(C([H])([H])[H])c(c(c([H])c(C([H])([H])C([H])([H])[N@+]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])OC(C([H])([H])C([H])([H])[N@@+]2(C([H])([H])
[H])C([H])([H])C([H])([H])c(c([H])c(c(c3[H])OC([H])([H])[H])OC([H])([H])[H])c3[C@@]2([H])C([H])([H])c4c([H])c([H])c(c(c4[H])OC([H])([H])[H])OC([H])([H])[H])=O)c5[C@@]1([H])C([H])([H])c6c([H])c([H])c(c
(c6[H])OC([H])([H])[H])OC([H])([H])[H])OC([H])([H])[H])c5[H]",1.42377,1.2654,0.3774,TRUE
1251,Etoricoxib,DB01628,approved; investigational,"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",InChIKey=MNJVRJDLRVPLFE-UHFFFAOYSA-N,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O,"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",Clc(c([H])n1)c([H])c(c1c(c2[H])c([H])c([H])c(C([H])([H])[H])n2)c3c([H])c([H])c(c([H])c3[H])S(C([H])([H])[H])(=O)=O,1.41609,1.26495,0.377267,TRUE
171,Travoprost,DB00287,approved,"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-,2
1-,22-,23+,24-/m1/s1",InChIKey=MKPLKVHSHYCHOC-AHTXBMBWSA-N,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)COC1=CC=CC(=C1)C(F)(F)F,"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-,2
1-,22-,23+,24-/m1/s1","FC(c(c([H])c([H])c([H])c1OC([H])([H])[C@@]([H])(\C([H])=C([H])\[C@@]2([H])[C@@]([H])(C([H])([H])[C@@]([H])([C@]2([H])C([H])([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])(C([H])([H])
[H])C([H])([H])[H])O[H])O[H])O[H])c1[H])(F)F",1.39307,1.26361,0.376868,TRUE
1403,Triclosan,DB08604,approved,"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",InChIKey=XEFQLINVKFYRCS-UHFFFAOYSA-N,OC1=CC(Cl)=CC=C1OC1=C(Cl)C=C(Cl)C=C1,"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",O(c1c([H])c([H])c(c([H])c1O[H])Cl)c2c([H])c([H])c(c([H])c2Cl)Cl,1.39141,1.26352,0.376839,TRUE
776,Tipranavir,DB00932,approved; investigational,"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/h5-14,18,20,25,36,38H,3-4,15-17,19H2,1-2H3/t25-
,30-/m1/s1",InChIKey=NZPXPXAGXYTROM-FYBSXPHGSA-N,CCC[C@@]1(CCC2=CC=CC=C2)CC(=O)C([C@H](CC)C2=CC(NS(=O)(=O)C3=NC=C(C=C3)C(F)(F)F)=CC=C2)=C(O)O1,"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/h5-14,18,20,25,36,38H,3-4,15-17,19H2,1-2H3/t25-
,30-/m1/s1","S(c1c([H])c([H])c(C(F)(F)F)c([H])n1)(N([H])c(c([H])c([H])c([H])c2[C@@]([H])(C([H])([H])C([H])([H])[H])C(=C(O[H])O3)C(C([H])([H])[C@@]3(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])c4c([H
])c([H])c([H])c([H])c4[H])=O)c2[H])(=O)=O",1.38795,1.26332,0.376779,TRUE
1419,Tofisopam,DB08811,approved,"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",InChIKey=RUJBDQSFYCKFAA-UHFFFAOYSA-N,CCC1C2=CC(OC)=C(OC)C=C2C(=NN=C1C)C1=CC(OC)=C(OC)C=C1,"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",O(C([H])([H])[H])c(c(c([H])c(C(c1c([H])c([H])c(c(c1[H])OC([H])([H])[H])OC([H])([H])[H])=N2)c3[C@@]([H])(C(C([H])([H])[H])=N2)C([H])([H])C([H])([H])[H])OC([H])([H])[H])c3[H],1.37177,1.26238,0.376498,TRUE
1451,Enzalutamide,DB08899,approved,"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)",InChIKey=WXCXUHSOUPDCQV-UHFFFAOYSA-N,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,"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)",C1(C([H])([H])[H])(C([H])([H])[H])C(=O)N(c2c([H])c(C(F)(F)F)c(C#N)c([H])c2[H])C(=S)N1c3c([H])c([H])c(C(=O)N([H])C([H])([H])[H])c(F)c3[H],1.34704,1.26094,0.37607,TRUE
285,Mupirocin,DB00410,approved; investigational,"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",InChIKey=MINDHVHHQZYEEK-HBBNESRFSA-N,C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC(O)=O)[C@H](O)[C@@H]1O,"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)/p-1/b16-13+/t17-,18-,19-,20
-,21-,24+,25-,26-/m0/s1","[C@]([H])([C@@]([H])(O[H])[C@]([H])(C([H])([H])\C(\C([H])([H])[H])=C([H])\C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)[O-])O1)([C@]([H])(C1([H])[
H])C([H])([H])[C@@]2([H])[C@]([H])([C@]([H])([C@@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])O2)O[H]",1.34517,1.26083,0.376037,TRUE
1356,Arbekacin,DB06696,approved,"InChI=1S/C22H44N6O10/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34)/t8-,9+,10-,11+,12-,13+,
14-,15+,16+,17-,18+,19-,21+,22+/m0/s1",InChIKey=MKKYBZZTJQGVCD-XTCKQBCOSA-N,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,"InChI=1S/C22H44N6O10/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34)/p+2/t8-,9+,10-,11+,12-,
13+,14-,15+,16+,17-,18+,19-,21+,22+/m0/s1","[C@@]1([H])(C([H])([H])C([H])([H])[C@]([H])([C@]([H])(O1)O[C@@]([H])([C@@]([H])([C@]([H])([C@]2([H])N([H])C(=O)[C@@]([H])(O[H])C([H])([H])C([H])([H])[N+]([H])([H])[H])O[C@@]3([H])O[C@@]([H])([C@]([H])
([C@@]([H])([C@@]3([H])O[H])N([H])[H])O[H])C([H])([H])O[H])O[H])[C@@]([H])(N([H])[H])C2([H])[H])[N+]([H])([H])[H])C([H])([H])N([H])[H]",1.32921,1.2599,0.375761,TRUE
486,Clorazepate,DB00628,approved; illicit,"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)",InChIKey=XDDJGVMJFWAHJX-UHFFFAOYSA-N,OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,"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)/p-1/t14-/m0/s1",Clc(c([H])c([H])c1c2C(c3c([H])c([H])c([H])c([H])c3[H])=N[C@]([H])(C(=O)[O-])C(N1[H])=O)c2[H],1.32167,1.25946,0.37563,TRUE
770,Cyclobenzaprine,DB00924,approved,"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",InChIKey=JURKNVYFZMSNLP-UHFFFAOYSA-N,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,"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/p+1",[N+]([H])(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])\C([H])=C(\c1c(c([H])c([H])c([H])c1[H])C([H])=C2[H])/c3c2c([H])c([H])c([H])c3[H],1.29396,1.25786,0.37515,TRUE
617,Mometasone,DB00764,approved,"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",InChIKey=QLIIKPVHVRXHRI-CXSFZGCWSA-N,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,"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","C1([H])([H])C([H])([H])C([C@@]2(C([H])([H])[H])[C@@](Cl)([C@@]([H])(O[H])C([H])([H])[C@@](C([H])([H])[H])([C@@]34[H])[C@@](O[H])(C(=O)C([H])([H])Cl)[C@]([H])(C([H])([H])[H])C3([H])[H])[C@]14[H])=C([H]
)C(=O)C([H])=C2[H]",1.29126,1.2577,0.375103,TRUE
531,Tamoxifen,DB00675,approved,"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-",InChIKey=NKANXQFJJICGDU-QPLCGJKRSA-N,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1,"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-",O(C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])c(c([H])c([H])c1\C(\c2c([H])c([H])c([H])c([H])c2[H])=C(/c3c([H])c([H])c([H])c([H])c3[H])\C([H])([H])C([H])([H])[H])c([H])c1[H],1.28457,1.25731,0.374987,TRUE
932,Leflunomide,DB01097,approved; investigational,"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)",InChIKey=VHOGYURTWQBHIL-UHFFFAOYSA-N,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,"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)",FC(c(c([H])c([H])c1N([H])C(c(c([H])n2)c(C([H])([H])[H])o2)=O)c([H])c1[H])(F)F,1.21571,1.25332,0.373796,TRUE
1274,Cyproterone acetate,DB04839,approved; investigational,"InChI=1/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-/s2",InChIKey=UWFYSQMTEOIJJG-HEULQOMWNA-N,[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H],"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","[C@@]([H])(C1([H])[H])([C@@]2(C([H])([H])[H])C(C(Cl)=C([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]4(OC(=O)C([H])([H])[H])C(=O)C([H])([H])[
H])=C([H])C5=O)[C@@]15[H]",1.19428,1.25207,0.373425,TRUE
1129,Forasartan,DB01342,approved,"InChI=1S/C23H28N8/c1-3-5-11-21-25-22(12-6-4-2)31(28-21)16-17-13-14-20(24-15-17)18-9-7-8-10-19(18)23-26-29-30-27-23/h7-10,13-15H,3-6,11-12,16H2,1-2H3,(H,26,27,29,30)",InChIKey=YONOBYIBNBCDSJ-UHFFFAOYSA-N,CCCCC1=NN(CC2=CN=C(C=C2)C2=CC=CC=C2C2=NNN=N2)C(CCCC)=N1,"InChI=1S/C23H28N8/c1-3-5-11-21-25-22(12-6-4-2)31(28-21)16-17-13-14-20(24-15-17)18-9-7-8-10-19(18)23-26-29-30-27-23/h7-10,13-15H,3-6,11-12,16H2,1-2H3,(H,26,27,29,30)",n1(C([H])([H])c(c2[H])c([H])c([H])c(c3c([H])c([H])c([H])c([H])c3c(nnn4[H])n4)n2)c(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])nc(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])n1,1.19364,1.25204,0.373414,TRUE
1420,Lurasidone,DB08815,approved,"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",InChIKey=PQXKDMSYBGKCJA-CVTJIBDQSA-N,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12,"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","O=C1[C@]2([H])[C@@]([H])([C@]([H])(C([H])([H])[C@]23[H])C([H])([H])C3([H])[H])C(=O)N1C([H])([H])[C@@]4([H])[C@]([H])(C([H])([H])N5C([H])([H])C([H])([H])N(c6c(c7sn6)c([H])c([H])c([H])c7[H])C([H])([H])C
5([H])[H])C([H])([H])C([H])([H])C([H])([H])C4([H])[H]",1.18258,1.2514,0.373223,TRUE
552,Ergotamine,DB00696,approved,"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,7,1
2-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1",InChIKey=XCGSFFUVFURLIX-VFGNJEKYSA-N,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,"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,7,1
2-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1","O1[C@](C([H])([H])[H])(C(N([C@@]([H])(C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C3=O)[C@@]1([C@]([H])(C([H])([H])C([H])([H])C4([H])[H])N34)O[H])=O)N([H])C([C@]([H])(C([H])=C(c5c(c6c([H])c([H])c5[H])c
(c([H])n6[H])C7([H])[H])[C@@]78[H])C([H])([H])N8C([H])([H])[H])=O",1.17002,1.25067,0.373006,TRUE
1317,Rimonabant,DB06155,approved; investigational,"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)",InChIKey=JZCPYUJPEARBJL-UHFFFAOYSA-N,CC1=C(N(N=C1C(=O)NN1CCCCC1)C1=C(Cl)C=C(Cl)C=C1)C1=CC=C(Cl)C=C1,"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)/p-1",Clc1c([H])c(c([H])c([H])c1n2c(c3c([H])c([H])c(c([H])c3[H])Cl)c(C([H])([H])[H])c(C([N-]N4C([H])([H])C([H])([H])C([H])([H])C([H])([H])C4([H])[H])=O)n2)Cl,1.14311,1.24911,0.372542,TRUE
222,Diltiazem,DB00343,approved,"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",InChIKey=HSUGRBWQSSZJOP-RTWAWAEBSA-N,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,"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",S1c(c([H])c([H])c([H])c2[H])c2N(C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])C([C@@]([H])([C@]1([H])c3c([H])c([H])c(c([H])c3[H])OC([H])([H])[H])OC(C([H])([H])[H])=O)=O,1.14246,1.24907,0.37253,TRUE
352,Dicloxacillin,DB00485,approved,"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",InChIKey=YFAGHNZHGGCZAX-JKIFEVAISA-N,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=C(Cl)C=CC=C1Cl)C(O)=O,"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)/p-1/t13-,14+,17-/m1/s1",Clc1c([H])c([H])c([H])c(c1c(c(c(C([H])([H])[H])o2)C(N([H])[C@]([H])(C3=O)[C@]4([H])N3[C@@]([H])(C(=O)[O-])C(C([H])([H])[H])(C([H])([H])[H])S4)=O)n2)Cl,1.13057,1.24838,0.372325,TRUE
981,Cloxacillin,DB01147,approved,"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",InChIKey=LQOLIRLGBULYKD-JKIFEVAISA-N,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=CC=CC=C1Cl)C(O)=O,"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)/p-1/t13-,14+,17-/m1/s1",Clc1c([H])c([H])c([H])c([H])c1c(c(c(C([H])([H])[H])o2)C(N([H])[C@]([H])(C3=O)[C@]4([H])N3[C@@]([H])(C(=O)[O-])C(C([H])([H])[H])(C([H])([H])[H])S4)=O)n2,1.10216,1.24674,0.371835,TRUE
567,Oxacillin,DB00713,approved,"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",InChIKey=UWYHMGVUTGAWSP-JKIFEVAISA-N,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=CC=CC=C1)C(O)=O,"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)/p-1/t13-,14+,17-/m1/s1",S1C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C(=O)[O-])N2[C@@]1([H])[C@@]([H])(C2=O)N([H])C(c(c(C([H])([H])[H])o3)c(c4c([H])c([H])c([H])c([H])c4[H])n3)=O,1.09997,1.24661,0.371797,TRUE
429,Cinnarizine,DB00568,approved,"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+",InChIKey=DERZBLKQOCDDDZ-JLHYYAGUSA-N,C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,"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",N1(C([H])(c2c([H])c([H])c([H])c([H])c2[H])c3c([H])c([H])c([H])c([H])c3[H])C([H])([H])C([H])([H])N(C([H])([H])C([H])=C([H])c4c([H])c([H])c([H])c([H])c4[H])C([H])([H])C1([H])[H],1.09447,1.24629,0.371702,TRUE
504,Dextropropoxyphene,DB00647,approved; illicit; withdrawn,"InChI=1/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+/s2",InChIKey=XLMALTXPSGQGBX-PEODTPIXNA-N,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1,"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",c1([H])c([H])c([H])c([C@@](OC(=O)C([H])([H])C([H])([H])[H])([C@]([H])(C([H])([H])[H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])c([H])c1[H],1.08244,1.2456,0.371494,TRUE
66,Masoprocol,DB00179,approved,"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+",InChIKey=HCZKYJDFEPMADG-TXEJJXNPSA-N,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1,"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+",O([H])c(c(c([H])c([H])c1C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])c2c([H])c([H])c(c(c2[H])O[H])O[H])O[H])c1[H],1.07529,1.24519,0.371371,TRUE
499,Pemetrexed,DB00642,approved; investigational,"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-/m1/s1",InChIKey=WBXPDJSOTKVWSJ-CYBMUJFWSA-N,NC1=NC(=O)C2=C(NC=C2CCC2=CC=C(C=C2)C(=O)N[C@H](CCC(O)=O)C(O)=O)N1,"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)/p-2/t13-/m1/s1",O([H])c(c(c12)c(c([H])n1[H])C([H])([H])C([H])([H])c3c([H])c([H])c(C(N([H])[C@@]([H])(C(=O)[O-])C([H])([H])C([H])([H])C(=O)[O-])=O)c([H])c3[H])nc(N([H])[H])n2,1.05699,1.24413,0.371056,TRUE
67,Flunisolide,DB00180,approved; investigational,"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+/m
0/s1",InChIKey=XSFJVAJPIHIPKU-XWCQMRHXSA-N,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,"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+/m
0/s1","F[C@]([H])(C(=C([H])C(C([H])=C1[H])=O)[C@@]1(C([H])([H])[H])[C@@]([H])([C@]([H])(C2([H])[H])O[H])[C@]3([H])[C@]([H])(C([H])([H])[C@]([H])([C@@]45C(C([H])([H])O[H])=O)OC(C([H])([H])[H])(C([H])([H])[H])
O4)[C@]25C([H])([H])[H])C3([H])[H]",1.02594,1.24233,0.370521,TRUE
163,Liothyronine,DB00279,approved,"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",InChIKey=AUYYCJSJGJYCDS-LBPRGKRZSA-N,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C(O)=O,"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",Ic(c(c(c1[H])I)Oc2c([H])c([H])c(c(c2[H])I)O[H])c([H])c1C([H])([H])[C@@]([H])(C(=O)[O-])[N+]([H])([H])[H],1.00038,1.24086,0.37008,TRUE
1397,Plicamycin,DB06810,approved; withdrawn,"InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)
74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,4
2-,43-,44-,45+,49+,50+,51-,52+/m1/s1",InChIKey=CFCUWKMKBJTWLW-BKHRDMLASA-N,"CO[C@@H]([C@@H]1CC2=CC3=CC(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]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@
@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)C(=O)[C@@H](O)[C@@H](C)O","InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)
74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,4
2-,43-,44-,45+,49+,50+,51-,52+/m1/s1","[C@@]1([H])(O[C@]([H])(C([H])([H])[C@]2([H])O[C@]([H])(C([H])([H])[C@]3([H])O[C@@]([H])([C@]([H])([C@]([H])(OC([H])([H])[H])C([C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])O[H])=O)C([H])([H])c(c([H])c(c([
H])c4O[C@]([H])(O[C@]5([H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[C@@]6([H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])O6)[C@]5([H])O[H])c7c(O[H])c4C([H])([H])[H])c8c7O[H])C8=
O)[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])O3)[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])O2)C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])O1",0.965589,1.23885,0.369481,TRUE
110,Gadodiamide,DB00225,approved,"InChI=1S/C16H29N5O8.Gd.H2O/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);;1H2/q;+3;/p-3",InChIKey=XPCLDSMKWNNKOM-UHFFFAOYSA-K,O.[Gd+3].CNC(=O)CN(CCN(CCN(CC([O-])=O)CC(=O)NC)CC([O-])=O)CC([O-])=O,"InChI=1S/C16H29N5O8/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29)/p-3",[O-]C(C([H])([H])N(C([H])([H])C([H])([H])N(C([H])([H])C(=O)[O-])C([H])([H])C(N([H])C([H])([H])[H])=O)C([H])([H])C([H])([H])N(C([H])([H])C(=O)[O-])C([H])([H])C(N([H])C([H])([H])[H])=O)=O,0.963128,1.23871,0.369439,TRUE
534,Losartan,DB00678,approved,"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)",InChIKey=PSIFNNKUMBGKDQ-UHFFFAOYSA-N,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,"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)",Clc(c(C([H])([H])O[H])n1C([H])([H])c2c([H])c([H])c(c3c([H])c([H])c([H])c([H])c3c(nnn4[H])n4)c([H])c2[H])nc1C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],0.954416,1.2382,0.369289,TRUE
1252,Roflumilast,DB01656,approved,"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)",InChIKey=MNDBXUUTURYVHR-UHFFFAOYSA-N,FC(F)OC1=C(OCC2CC2)C=C(C=C1)C(=O)NC1=C(Cl)C=NC=C1Cl,"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)",Clc(c1[H])c(c(c([H])n1)Cl)N([H])C(c(c([H])c([H])c2OC([H])(F)F)c([H])c2OC([H])([H])C3([H])C([H])([H])C3([H])[H])=O,0.940246,1.23739,0.369045,TRUE
540,Tobramycin,DB00684,approved; investigational,"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",InChIKey=NLVFBUXFDBBNBW-PBSUHMDJSA-N,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,"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/p+1/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/
s1","[C@@]1([H])(C([H])([H])O[H])O[C@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[C@]3([H])[C@]([H])([N+]([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])N([H])[H])O3)[C@@]([H])(N([H])[H])C([
H])([H])[C@@]2([H])N([H])[H])[C@]([H])(O[H])[C@@]([H])(N([H])[H])[C@]1([H])O[H]",0.936516,1.23717,0.368981,TRUE
132,Methysergide,DB00247,approved,"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",InChIKey=KPJZHOPZRAFDTN-NQUBZZJWSA-N,[H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)NC(CC)CO,"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",c1([H])c2c(c3C([H])([H])[C@]4([H])C2=C([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C([H])([H])O[H])C([H])([H])C([H])([H])[H])C([H])([H])N4C([H])([H])[H])c(n(C([H])([H])[H])c3[H])c([H])c1[H],0.933527,1.237,0.36893,TRUE
751,Bimatoprost,DB00905,approved; investigational,"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",InChIKey=AQOKCDNYWBIDND-FTOWTWDKSA-N,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1,"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","O([H])[C@@]([H])(C([H])([H])[C@]([H])([C@]1([H])\C([H])=C([H])\[C@]([H])(C([H])([H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])O[H])O[H])[C@]1([H])C([H])([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H]
)([H])C(N([H])C([H])([H])C([H])([H])[H])=O",0.925924,1.23656,0.368799,TRUE
740,Sulfapyridine,DB00891,approved,"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)",InChIKey=GECHUMIMRBOMGK-UHFFFAOYSA-N,NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC=N1,"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)",S(c1c([H])c([H])c(c([H])c1[H])N([H])[H])(N([H])c2c([H])c([H])c([H])c([H])n2)(=O)=O,0.87576,1.23367,0.367937,TRUE
927,Ouabain,DB01092,approved,"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",InChIKey=LPMXVESGRSUGHW-HBYQJFLCSA-N,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,"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","O([H])[C@]1([C@@](C([H])([H])[H])([C@@]([H])(C(=C([H])C(=O)O2)C2([H])[H])C([H])([H])C1([H])[H])C([H])([H])[C@@]3([H])O[H])[C@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[C@]([H])(C([H])([H])[C@@]4([H
])O[H])O[C@@]5([H])[C@@]([H])([C@@]([H])([C@]([H])([C@]([H])(C([H])([H])[H])O5)O[H])O[H])O[H])([C@]46C([H])([H])O[H])O[H])[C@]36[H]",0.864875,1.23304,0.36775,TRUE
1258,Fusidic Acid,DB02703,approved,"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",InChIKey=IECPWNUMDGFDKC-MZJAQBGESA-N,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,"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)/p-1/b26-20-/t18-,21
-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1","O([H])[C@]([H])(C([H])([H])[C@@]([H])(\C(=C(\C(=O)[O-])/C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])\[C@]([H])(C1([H])[H])OC(C([H])([H])[H])=O)[C@]12C([H])([H])[H])[C@@]([H])([C@]3
(C([H])([H])[H])[C@]([H])([C@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])C3([H])[H])O[H])C([H])([H])C4([H])[H])[C@@]24C([H])([H])[H]",0.859325,1.23272,0.367655,TRUE
173,Atomoxetine,DB00289,approved,"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",InChIKey=VHGCDTVCOLNTBX-QGZVFWFLSA-N,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,"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/p+1/t17-/m1/s1",O(c1c([H])c([H])c([H])c([H])c1C([H])([H])[H])[C@@]([H])(c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C([H])([H])[N+]([H])([H])C([H])([H])[H],0.824058,1.23069,0.367049,TRUE
968,Doxacurium chloride,DB01135,approved,"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",InChIKey=GBLRQXKSCRCLBZ-UHFFFAOYSA-N,COC1=CC(CC2C3=C(CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCC4=C(C2CC2=CC(OC)=C(OC)C(OC)=C2)C(OC)=C(OC)C(OC)=C4)C=C(OC)C(OC)=C3OC)=CC(OC)=C1OC,"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/t39-,40+,57-,58-/m0/s1","O(C([H])([H])[H])c1c(c(c([H])c(C([H])([H])C([H])([H])[N@+]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])OC(C([H])([H])C([H])([H])C(=O)OC([H])([H])C([H])([H])C([H])([H])[N@@+]3(C([H])([H])[H])C([H]
)([H])C([H])([H])c(c([H])c(c(c4OC([H])([H])[H])OC([H])([H])[H])OC([H])([H])[H])c4[C@]3([H])C([H])([H])c5c([H])c(c(c(c5[H])OC([H])([H])[H])OC([H])([H])[H])OC([H])([H])[H])=O)c1[C@@]2([H])C([H])([H])c6c
([H])c(c(c(c6[H])OC([H])([H])[H])OC([H])([H])[H])OC([H])([H])[H])OC([H])([H])[H])OC([H])([H])[H]",0.817603,1.23032,0.366938,TRUE
105,Nelfinavir,DB00220,approved,"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",InChIKey=QAGYKUNXZHXKMR-HKWSIXNMSA-N,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,"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","S(c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])[C@@]([H])([C@@]([H])(C([H])([H])N2[C@]([H])(C(N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])=O)C([H])([H])[C@@]3([H])[C@]([H])(C([H])([H])C([H])([
H])C([H])([H])C3([H])[H])C2([H])[H])O[H])N([H])C(c4c([H])c([H])c([H])c(c4C([H])([H])[H])O[H])=O",0.805568,1.22963,0.366732,TRUE
566,Flurbiprofen,DB00712,approved; investigational,"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)",InChIKey=SYTBZMRGLBWNTM-UHFFFAOYSA-N,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1,"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)/p-1/t10-/m0/s1",Fc(c1[H])c(c2c([H])c([H])c([H])c([H])c2[H])c([H])c([H])c1[C@@]([H])(C(=O)[O-])C([H])([H])[H],0.800812,1.22936,0.36665,TRUE
1031,Bromocriptine,DB01200,approved; investigational,"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",InChIKey=OZVBMTJYIDMWIL-AYFBDAFISA-N,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,"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","Brc(c(c(c1c([H])c([H])c2[H])c2C(=C([H])[C@]([H])(C([H])([H])N3C([H])([H])[H])C(N([H])[C@@](C([H])(C([H])([H])[H])C([H])([H])[H])(C(N4[C@@]5([C@]([H])(C([H])([H])C([H])([H])C6([H])[H])N6C([C@]4([H])C([
H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])=O)O[H])=O)O5)=O)[C@]37[H])C7([H])[H])n1[H]",0.789734,1.22872,0.36646,TRUE
1289,Vapreotide,DB04894,approved; investigational,"InChI=1S/C57H70N12O9S2/c1-32(2)49-57(78)68-48(55(76)64-44(50(60)71)28-37-26-35-14-6-8-16-41(35)62-37)31-80-79-30-47(67-51(72)40(59)24-33-12-4-3-5-13-33)56(77)65-45(25-34-19-21-38(70)22-20-34)53(74)66-
46(27-36-29-61-42-17-9-7-15-39(36)42)54(75)63-43(52(73)69-49)18-10-11-23-58/h3-9,12-17,19-22,26,29,32,40,43-49,61-62,70H,10-11,18,23-25,27-28,30-31,58-59H2,1-2H3,(H2,60,71)(H,63,75)(H,64,76)(H,65,77)(
H,66,74)(H,67,72)(H,68,78)(H,69,73)",InChIKey=GAWXLRUZZFSQON-UHFFFAOYSA-N,CC(C)C1NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=C2C=CC=C3)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CSSCC(NC1=O)C(=O)NC(CC1=CC2=CC=CC=C2N1)C(N)=O)NC(=O)C(N)CC1=CC=CC=C1,"InChI=1S/C57H70N12O9S2/c1-32(2)49-57(78)68-48(55(76)64-44(50(60)71)28-37-26-35-14-6-8-16-41(35)62-37)31-80-79-30-47(67-51(72)40(59)24-33-12-4-3-5-13-33)56(77)65-45(25-34-19-21-38(70)22-20-34)53(74)66-
46(27-36-29-61-42-17-9-7-15-39(36)42)54(75)63-43(52(73)69-49)18-10-11-23-58/h3-9,12-17,19-22,26,29,32,40,43-49,61-62,70H,10-11,18,23-25,27-28,30-31,58-59H2,1-2H3,(H2,60,71)(H,63,75)(H,64,76)(H,65,77)(
H,66,74)(H,67,72)(H,68,78)(H,69,73)/p+1/t40-,43+,44-,45-,46-,47-,48+,49+/m0/s1","c12c(n([H])c([H])c1C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(C([H])([H])c3c([H])c([H])c([H])c([H])c3[H])N([H])[H])C([H])([H])SSC([H])([H])[C@]([H])(C(N([H])
[C@@]([H])(C([H])([H])c4c([H])c(c([H])c([H])c([H])c5[H])c5n4[H])C(N([H])[H])=O)=O)N6[H])C([H])([H])c7c([H])c([H])c(O[H])c([H])c7[H])C(=O)N([H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+
]([H])([H])[H])C(N([H])[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C6=O)=O)c([H])c([H])c([H])c2[H]",0.789701,1.22872,0.36646,TRUE
477,Imatinib,DB00619,approved,"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)",InChIKey=KTUFNOKKBVMGRW-UHFFFAOYSA-N,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,"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)/p+1","O=C(c(c([H])c([H])c1C([H])([H])N2C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C2([H])[H])c([H])c1[H])N([H])c3c([H])c([H])c(C([H])([H])[H])c(c3[H])[N+]([H])([H])c4nc([H])c([H])c(c(c5[H])c([H])c([H
])c([H])n5)n4",0.789305,1.2287,0.366453,TRUE
58,Adenosine triphosphate,DB00171,approved; nutraceutical,"InChI=1/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-/s2",InChIKey=ZKHQWZAMYRWXGA-YPLCUDRINA-N,NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O,"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)/p-4/t4-,6-,7-,10-
/m1/s1",N([H])([H])c1c(nc([H])n2[C@@]3([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])OP([O-])(OP([O-])(OP([O-])([O-])=O)=O)=O)O3)c2nc([H])n1,0.777787,1.22803,0.366255,TRUE
1422,Tafluprost,DB08819,approved,"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+,2
3-/m1/s1",InChIKey=WSNODXPBBALQOF-VEJSHDCNSA-N,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)COC1=CC=CC=C1,"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+,2
3-/m1/s1","FC(C([H])([H])Oc1c([H])c([H])c([H])c([H])c1[H])(\C([H])=C([H])\[C@@]2([H])[C@@]([H])(C([H])([H])[C@@]([H])([C@]2([H])C([H])([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])(C([H])([H])
[H])C([H])([H])[H])O[H])O[H])F",0.76341,1.22721,0.366009,TRUE
923,Iloprost,DB01088,approved; investigational,"InChI=1S/C30H38O5/c1-3-4-10-21(2)27(31)16-15-25-26-18-22(17-24(26)19-28(25)32)11-8-9-14-30(34)35-20-29(33)23-12-6-5-7-13-23/h5-7,11-13,15-16,21,24-28,31-32H,8-10,14,17-20H2,1-2H3/b16-15+,22-11-",InChIKey=CZUMMMDKQYRZDP-JCAXBLPDSA-N,CC#CCC(C)C(O)\C=C\C1C(O)CC2C\C(CC12)=C\CCCC(=O)OCC(=O)C1=CC=CC=C1,"InChI=1S/C30H38O5/c1-3-4-10-21(2)27(31)16-15-25-26-18-22(17-24(26)19-28(25)32)11-8-9-14-30(34)35-20-29(33)23-12-6-5-7-13-23/h5-7,11-13,15-16,21,24-28,31-32H,8-10,14,17-20H2,1-2H3/b16-15+,22-11-/t21-,2
4-,25+,26-,27-,28+/m0/s1","O([H])[C@]([H])(C([H])([H])[C@]([H])(C([H])([H])\C(=C([H])\C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])C(c1c([H])c([H])c([H])c([H])c1[H])=O)\C2([H])[H])[C@]23[H])[C@]3([H])\C([H])=C([H])\[C@@]([
H])([C@@]([H])(C([H])([H])[H])C([H])([H])C#CC([H])([H])[H])O[H]",0.750647,1.22647,0.36579,TRUE
900,Acetophenazine,DB01063,approved,"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",InChIKey=WNTYBHLDCKXEOT-UHFFFAOYSA-N,CC(=O)C1=CC=C2SC3=C(C=CC=C3)N(CCCN3CCN(CCO)CC3)C2=C1,"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/p+2","[N@@+]1([H])(C([H])([H])C([H])([H])C([H])([H])N2C([H])([H])C([H])([H])[N+]([H])(C([H])([H])C([H])([H])O[H])C([H])([H])C2([H])[H])c3c(c([H])c([H])c([H])c3[H])Sc(c([H])c([H])c(C(=O)C([H])([H])[H])c4[H])
c14",0.742923,1.22603,0.365658,TRUE
483,Efavirenz,DB00625,approved; investigational,"InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1",InChIKey=XPOQHMRABVBWPR-ZDUSSCGKSA-N,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,"InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/p+1/t13-/m0/s1",Clc(c([H])c([H])c(c1[C@]2(C(F)(F)F)C#CC3([H])C([H])([H])C3([H])[H])[N+]([H])([H])C(=O)O2)c1[H],0.740719,1.2259,0.36562,TRUE
465,Nafcillin,DB00607,approved,"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",InChIKey=GPXLMGHLHQJAGZ-JTDSTZFVSA-N,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(OCC)C=CC2=CC=CC=C12)C(O)=O,"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)/p-1/t15-,16+,19-/m1/s1",S1C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C(=O)[O-])N2[C@@]1([H])[C@@]([H])(C2=O)N([H])C(c3c(c([H])c([H])c(c([H])c([H])c([H])c4[H])c34)OC([H])([H])C([H])([H])[H])=O,0.708315,1.22404,0.365065,TRUE
233,Buclizine,DB00354,approved,"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",InChIKey=MOYGZHXDRJNJEP-UHFFFAOYSA-N,CC(C)(C)C1=CC=C(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)C=C1,"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/t27-/m1/s1","Clc(c([H])c([H])c1[C@@]([H])(c2c([H])c([H])c([H])c([H])c2[H])N3C([H])([H])C([H])([H])N(C([H])([H])c4c([H])c([H])c(c([H])c4[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C3([H])[H])c([H
])c1[H]",0.618125,1.21887,0.363522,TRUE
806,Zaleplon,DB00962,approved; illicit; investigational,"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",InChIKey=HUNXMJYCHXQEGX-UHFFFAOYSA-N,CCN(C(C)=O)C1=CC=CC(=C1)C1=CC=NC2=C(C=NN12)C#N,"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",O=C(C([H])([H])[H])N(C([H])([H])C([H])([H])[H])c(c([H])c([H])c([H])c1c2c([H])c([H])nc(c(C#N)c([H])n3)n23)c1[H],0.609054,1.21835,0.363367,TRUE
131,Ziprasidone,DB00246,approved,"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)",InChIKey=MVWVFYHBGMAFLY-UHFFFAOYSA-N,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,"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)",Clc(c([H])c1c(C([H])([H])C(N1[H])=O)c2[H])c2C([H])([H])C([H])([H])N3C([H])([H])C([H])([H])N(c(c4c(c([H])c([H])c([H])c4[H])s5)n5)C([H])([H])C3([H])[H],0.605658,1.21815,0.363309,TRUE
1085,Desonide,DB01260,approved; investigational,"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",InChIKey=WBGKWQHBNHJJPZ-LECWWXJVSA-N,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,"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","O1C(C([H])([H])[H])(C([H])([H])[H])O[C@]([H])(C([H])([H])[C@@]([H])([C@@]2([H])[C@@]([H])([C@]3(C([H])([H])[H])C(=C([H])C(C([H])=C3[H])=O)C([H])([H])C2([H])[H])[C@]([H])(C4([H])[H])O[H])[C@]45C([H])([
H])[H])[C@@]15C(C([H])([H])O[H])=O",0.574178,1.21635,0.362772,TRUE
1053,Budesonide,DB01222,approved,"InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21?,22+,23-,24-,25+/m0
/s1",InChIKey=VOVIALXJUBGFJZ-KWVAZRHASA-N,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,"InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0
/s1","[C@]12(C(=O)C([H])([H])O[H])[C@]([H])(O[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])[H])O1)C([H])([H])[C@@]([H])([C@@]3([H])[C@]([H])([C@@]([H])(O[H])C4([H])[H])[C@]5(C([H])([H])[H])C(C([H])([H])C3([H]
)[H])=C([H])C(C([H])=C5[H])=O)[C@@]24C([H])([H])[H]",0.57249,1.21626,0.362743,TRUE
294,Spironolactone,DB00421,approved,"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",InChIKey=LXMSZDCAJNLERA-ZHYRCANASA-N,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O,"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","S(C(C([H])([H])[H])=O)[C@]1([H])C([H])([H])C(=C([H])C(C([H])([H])C2([H])[H])=O)[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C3([H])[H])[C@]1([H])[C@]([H])(C([H])([H])C([H])([H])[C@]45C([H])([H])C([H])(
[H])C(=O)O4)[C@]35C([H])([H])[H]",0.56796,1.216,0.362665,TRUE
598,Zileuton,DB00744,approved; investigational; withdrawn,"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)",InChIKey=MWLSOWXNZPKENC-UHFFFAOYSA-N,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1,"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)/p+1/t7-/m0/s1",s1c(c([H])c([H])c([H])c2[H])c2c([H])c1[C@]([H])(C([H])([H])[H])[N@+]([H])(C(N([H])[H])=O)O[H],0.562957,1.21571,0.36258,TRUE
739,Dienestrol,DB00890,approved,"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+",InChIKey=NFDFQCUYFHCNBW-SCGPFSFSSA-N,CC=C(C(=CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1,"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+",c1([H])c(\C(=C([H])/C([H])([H])[H])\C(=C([H])\C([H])([H])[H])\c2c([H])c([H])c(O[H])c([H])c2[H])c([H])c([H])c(O[H])c1[H],0.560813,1.21559,0.362543,TRUE
556,Eplerenone,DB00700,approved,"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",InChIKey=JUKPWJGBANNWMW-VWBFHTRKSA-N,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC,"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","[C@]1([H])(C([H])([H])[C@](C([H])([H])[H])([C@]2(C([H])([H])C([H])([H])C(=O)O2)C([H])([H])C3([H])[H])[C@@]34[H])[C@@]([C@@]4([H])[C@]([H])(C(OC([H])([H])[H])=O)C5([H])[H])([C@]6(C([H])([H])[H])C5=C([H
])C(=O)C([H])([H])C6([H])[H])O1",0.525387,1.21356,0.361939,TRUE
1233,Propericiazine,DB01608,approved,"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",InChIKey=LUALIOATIOESLM-UHFFFAOYSA-N,OC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C#N)CC1,"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/p+2",S1c(c([H])c([H])c([H])c2[H])c2[N@@+]([H])(c3c1c([H])c([H])c(C#N)c3[H])C([H])([H])C([H])([H])C([H])([H])[N@+]4([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])C4([H])[H])O[H],0.49255,1.21168,0.361379,TRUE
1270,Bifonazole,DB04794,approved,"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",InChIKey=OCAPBUJLXMYKEJ-UHFFFAOYSA-N,C1=CN(C=N1)C(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1,"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/t22-/m1/s1",n1(c([H])nc([H])c1[H])[C@]([H])(c2c([H])c([H])c([H])c([H])c2[H])c3c([H])c([H])c(c4c([H])c([H])c([H])c([H])c4[H])c([H])c3[H],0.487685,1.2114,0.361296,TRUE
683,Trifluoperazine,DB00831,approved,"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",InChIKey=ZEWQUBUPAILYHI-UHFFFAOYSA-N,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,"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/p+1",S1c(c([H])c([H])c([H])c2[H])c2N(c3c1c([H])c([H])c(C(F)(F)F)c3[H])C([H])([H])C([H])([H])C([H])([H])N4C([H])([H])C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])C4([H])[H],0.486221,1.21132,0.361271,TRUE
1269,Suramin,DB04786,approved,"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)57-40-20-3
0(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)",InChIKey=FIAFUQMPZJWCLV-UHFFFAOYSA-N,CC1=C(NC(=O)C2=CC(NC(=O)NC3=CC=CC(=C3)C(=O)NC3=C(C)C=CC(=C3)C(=O)NC3=C4C(C=C(C=C4S(O)(=O)=O)S(O)(=O)=O)=C(C=C3)S(O)(=O)=O)=CC=C2)C=C(C=C1)C(=O)NC1=C2C(C=C(C=C2S(O)(=O)=O)S(O)(=O)=O)=C(C=C1)S(O)(=O)=O,"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)57-40-20-3
0(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)/p-6","S(c1c([H])c(c([H])c(c(c([H])c([H])c2N([H])C(c3c([H])c([H])c(C([H])([H])[H])c(c3[H])N([H])C(c4c([H])c([H])c([H])c(c4[H])N([H])C(N([H])c(c([H])c([H])c([H])c5C(N([H])c(c(C([H])([H])[H])c([H])c([H])c6C(N(
[H])c7c([H])c([H])c(c(c([H])c(c([H])c8S(=O)(=O)[O-])S(=O)(=O)[O-])c78)S(=O)(=O)[O-])=O)c6[H])=O)c5[H])=O)=O)=O)S(=O)(=O)[O-])c12)S(=O)(=O)[O-])(=O)(=O)[O-]",0.484624,1.21123,0.361244,TRUE
4,Cyclosporine,DB00091,approved; investigational,"InChI=1/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+",InChIKey=PMATZTZNYRCHOR-IMVLJIQENA-N,CCC1NC(=O)C(C(O)C(C)C\C=C\C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,"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","[C@]1([H])([C@]([H])(O[H])[C@@]([H])(C([H])([H])\C([H])=C([H])\C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C([H])([H])C([H])([H])[H])C(=O)N(C([H])([H])[H])C([H])([H])C(=O)N(C([H])([H])[H])[C@@]
([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(N([H])
[C@@]([H])(C([H])([H])[H])C(=O)N([H])[C@@]([H])(C([H])([H])[H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N(C([H])([H])[H])[C
@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N1C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])=O",0.483056,1.21114,0.361217,TRUE
159,Olmesartan,DB00275,approved; investigational,"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)",InChIKey=VTRAEEWXHOVJFV-UHFFFAOYSA-N,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O,"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,(H2,26,27,28,29,31,32)/p-2",c1([H])c(c2c(c3[n-]nnn3)c([H])c([H])c([H])c2[H])c([H])c([H])c(c1[H])C([H])([H])n(c(C(=O)[O-])c(C(C([H])([H])[H])(C([H])([H])[H])O[H])n4)c4C([H])([H])C([H])([H])C([H])([H])[H],0.476948,1.21079,0.361113,TRUE
203,Dihydroergotamine,DB00320,approved,"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,7,1
2-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1",InChIKey=LUZRJRNZXALNLM-JGRZULCMSA-N,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,"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,7,1
2-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1","O1[C@](C([H])([H])[H])(C(N2[C@@]1([C@]([H])(C([H])([H])C([H])([H])C3([H])[H])N3C([C@]2([H])C([H])([H])c4c([H])c([H])c([H])c([H])c4[H])=O)O[H])=O)N([H])C([C@@]([H])(C([H])([H])N5C([H])([H])[H])C([H])([
H])[C@@]6([H])[C@@]5([H])C([H])([H])c(c([H])n7[H])c(c7c([H])c([H])c8[H])c68)=O",0.476869,1.21079,0.361112,TRUE
1113,Josamycin,DB01321,approved,"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/h12-1
4,16,18,23-27,29-31,34-41,46,49-50H,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",InChIKey=XJSFLOJWULLJQS-NGVXBBESSA-N,CO[C@H]1[C@H](OC(=O)C)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)CC(C)C)[C@](C)(O)C2)[C@H](N(C)C)[C@H]1O,"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/h12-1
4,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/p+1/b13-12+,16-14+/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1","O([C@@]1([H])C([H])([H])[C@](C([H])([H])[H])([C@]([H])([C@]([H])(C([H])([H])[H])O1)OC(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])=O)O[H])[C@]([H])([C@@]2([H])C([H])([H])[H])[C@@]([H])([C@]([H])([
C@]([H])(O[C@]([H])([C@]([H])([C@@]([H])(C([H])([H])C3=O)OC(C([H])([H])[H])=O)OC([H])([H])[H])[C@@]([H])(C([H])([H])C([H])=O)C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(\C([H])=C([H])\C([H])=C([H])
\C([H])([H])[C@@]([H])(C([H])([H])[H])O3)O[H])O2)O[H])[N+]([H])(C([H])([H])[H])C([H])([H])[H]",0.47588,1.21073,0.361095,TRUE
1038,Ridogrel,DB01207,approved,"InChI=1S/C18H17F3N2O3/c19-18(20,21)15-7-3-5-13(11-15)17(14-6-4-9-22-12-14)23-26-10-2-1-8-16(24)25/h3-7,9,11-12H,1-2,8,10H2,(H,24,25)/b23-17+",InChIKey=GLLPUTYLZIKEGF-HAVVHWLPSA-N,OC(=O)CCCCO\N=C(\C1=CN=CC=C1)C1=CC(=CC=C1)C(F)(F)F,"InChI=1S/C18H17F3N2O3/c19-18(20,21)15-7-3-5-13(11-15)17(14-6-4-9-22-12-14)23-26-10-2-1-8-16(24)25/h3-7,9,11-12H,1-2,8,10H2,(H,24,25)/p-1/b23-17+",FC(c(c([H])c([H])c([H])c1\C(\c(c2[H])c([H])c([H])c([H])n2)=N/OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)[O-])c1[H])(F)F,0.465151,1.21012,0.360912,TRUE
1073,Alimemazine,DB01246,approved,"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",InChIKey=ZZHLYYDVIOPZBE-UHFFFAOYSA-N,CC(CN(C)C)CN1C2=CC=CC=C2SC2=CC=CC=C12,"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/p+2/t14-/m1/s1",S1c(c([H])c([H])c([H])c2[H])c2[N+]([H])(c3c1c([H])c([H])c([H])c3[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])[H],0.461632,1.20992,0.360852,TRUE
1216,Prazepam,DB01588,approved; illicit,"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",InChIKey=MWQCHHACWWAQLJ-UHFFFAOYSA-N,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1,"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",Clc(c([H])c1[H])c([H])c(C(c2c([H])c([H])c([H])c([H])c2[H])=NC([H])([H])C(N3C([H])([H])C4([H])C([H])([H])C4([H])[H])=O)c13,0.441202,1.20875,0.360504,TRUE
1344,Ceftaroline fosamil,DB06590,approved; investigational,"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",InChIKey=ZCCUWMICIWSJIX-XHNDKCDBSA-N,[H][C@]12SCC(SC3=NC(=CS3)C3=CC=[N+](C)C=C3)=C(N1C(=O)[C@H]2NC(=O)C(=N\OCC)\C1=NSC(NP(O)(O)=O)=N1)C([O-])=O,"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)/p-1/b26-13+/t14-,19+/m1/s1",P(N([H])c1nc(\C(=N/OC([H])([H])C([H])([H])[H])\C(=O)N([H])[C@@]2([H])[C@](SC([H])([H])C(Sc3nc(c4c([H])c([H])[n+](C([H])([H])[H])c([H])c4[H])c([H])s3)=C5C([O-])=O)(N5C2=O)[H])ns1)(=O)(O[H])[O-],0.429661,1.20809,0.360308,TRUE
583,Diphemanil Methylsulfate,DB00729,approved; withdrawn,"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",InChIKey=BREMLQBSKCSNNH-UHFFFAOYSA-M,COS([O-])(=O)=O.C[N+]1(C)CCC(CC1)=C(C1=CC=CC=C1)C1=CC=CC=C1,"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",[N+]1(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])\C(=C(\c2c([H])c([H])c([H])c([H])c2[H])/c3c([H])c([H])c([H])c([H])c3[H])\C([H])([H])C1([H])[H],0.428502,1.20802,0.360288,TRUE
1294,Ospemifene,DB04938,approved,"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-",InChIKey=LUMKNAVTFCDUIE-VHXPQNKSSA-N,OCCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1,"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-",ClC([H])([H])C([H])([H])\C(\c1c([H])c([H])c([H])c([H])c1[H])=C(/c2c([H])c([H])c([H])c([H])c2[H])\c3c([H])c([H])c(c([H])c3[H])OC([H])([H])C([H])([H])O[H],0.425432,1.20785,0.360236,TRUE
712,Vardenafil,DB00862,approved,"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)",InChIKey=SECKRCOLJRRGGV-UHFFFAOYSA-N,CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1,"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)/p+2","S(c1c([H])c([H])c(c(c(nc(c(c(C([H])([H])[H])[n+]([H])c2C([H])([H])C([H])([H])C([H])([H])[H])n23)O[H])n3)c1[H])OC([H])([H])C([H])([H])[H])(N4C([H])([H])C([H])([H])[N+]([H])(C([H])([H])C([H])([H])[H])C(
[H])([H])C4([H])[H])(=O)=O",0.424052,1.20777,0.360212,TRUE
1126,Pipecuronium,DB01338,approved,"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",InChIKey=OWWLUIWOFHMHOQ-XGHATYIMSA-N,[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)N1CC[N+](C)(C)CC1)N1CC[N+](C)(C)CC1,"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","O(C(C([H])([H])[H])=O)[C@@]([H])([C@]([H])(C1([H])[H])N2C([H])([H])C([H])([H])[N+](C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]([H])([C@]3(C([H
])([H])[H])[C@]([H])(C([H])([H])[C@@]([H])([C@]([H])(C3([H])[H])N4C([H])([H])C([H])([H])[N+](C([H])([H])[H])(C([H])([H])[H])C([H])([H])C4([H])[H])OC(C([H])([H])[H])=O)C([H])([H])C5([H])[H])[C@@]56[H])
[C@@]16[H]",0.421106,1.2076,0.360162,TRUE
1084,Lapatinib,DB01259,approved; investigational,"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)",InChIKey=BCFGMOOMADDAQU-UHFFFAOYSA-N,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1,"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)",Clc(c(c([H])c([H])c1N([H])c(c(c2c([H])c([H])c3c(c([H])c([H])c4C([H])([H])N([H])C([H])([H])C([H])([H])S(C([H])([H])[H])(=O)=O)o4)c3[H])nc([H])n2)OC([H])([H])c5c([H])c([H])c([H])c(c5[H])F)c1[H],0.414454,1.20722,0.360049,TRUE
578,Imiquimod,DB00724,approved; investigational,"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)",InChIKey=DOUYETYNHWVLEO-UHFFFAOYSA-N,CC(C)CN1C=NC2=C1C1=CC=CC=C1N=C2N,"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)/p+1",n1(c([H])nc(c(N([H])[H])[n+]2[H])c1c3c2c([H])c([H])c([H])c3[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],0.406221,1.20675,0.359909,TRUE
1132,Spirapril,DB01348,approved,"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",InChIKey=HRWCVUIFMSZDJS-SZMVWBNQSA-N,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2,"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)/p-1/t15-,17-,18-/m0/s1","S1C([H])([H])C([H])([H])SC1(C([H])([H])N2C([C@]([H])(C([H])([H])[H])N([H])[C@]([H])(C(=O)OC([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])c3c([H])c([H])c([H])c([H])c3[H])=O)C([H])([H])[C@@]2([H])C(=O)
[O-]",0.402893,1.20656,0.359852,TRUE
917,Streptomycin,DB01082,approved,"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",InChIKey=UCSJYZPVAKXKNQ-HZYVHMACSA-N,CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O,"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)/p+2
/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1","[C@@]1([H])([C@]([H])(O[C@]([H])([C@@](O[H])(C([H])=O)[C@]2([H])C([H])([H])[H])[C@]([H])(O[C@@]([H])([C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(N([H])C(=[N+]([H])[H])N([H])[H])[C@]([H])(O[H])[C@@]3([H]
)N([H])C(=[N+]([H])[H])N([H])[H])O2)O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H])N([H])C([H])([H])[H]",0.397836,1.20627,0.359766,TRUE
929,Hesperetin,DB01094,approved,"InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1",InChIKey=AIONOLUJZLIMTK-AWEZNQCLSA-N,COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1,"InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1",O1c(c([H])c(c([H])c2O[H])O[H])c2C(C([H])([H])[C@@]1([H])c3c([H])c([H])c(c(c3[H])O[H])OC([H])([H])[H])=O,0.388806,1.20576,0.359612,TRUE
7,Tetrahydrofolic acid,DB00116,approved; nutraceutical,"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-/m0/
s1",InChIKey=MSTNYGQPCMXVAQ-KIYNQFGBSA-N,NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2)N1,"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)/p-2/t11-,12-
/m0/s1",O([H])c(c(c1N([H])C([H])([H])[C@]2([H])C([H])([H])N([H])c3c([H])c([H])c(C(N([H])[C@]([H])(C(=O)[O-])C([H])([H])C([H])([H])C(=O)[O-])=O)c([H])c3[H])N2[H])nc(N([H])[H])n1,0.380997,1.20531,0.359479,TRUE
495,Astemizole,DB00637,approved; withdrawn,"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)",InChIKey=GXDALQBWZGODGZ-UHFFFAOYSA-N,COC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1,"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)",Fc(c([H])c([H])c1C([H])([H])n2c3c(c([H])c([H])c([H])c3[H])nc2N([H])C([H])(C([H])([H])C([H])([H])N4C([H])([H])C([H])([H])c5c([H])c([H])c(c([H])c5[H])OC([H])([H])[H])C([H])([H])C4([H])[H])c([H])c1[H],0.378987,1.2052,0.359445,TRUE
75,Bortezomib,DB00188,approved; investigational,"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",InChIKey=GXJABQQUPOEUTA-RDJZCZTQSA-N,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,"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",c1(C(=O)N([H])[C@@]([H])(C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C(N([H])[C@]([H])(B(O[H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])=O)c([H])nc([H])c([H])n1,0.370571,1.20472,0.359302,TRUE
1055,Mivacurium,DB01226,approved,"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",InChIKey=ILVYCEVXHALBSC-OTBYEXOQSA-N,COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC,"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","O(C(C([H])([H])C([H])([H])\C([H])=C([H])\C([H])([H])C([H])([H])C(=O)OC([H])([H])C([H])([H])C([H])([H])[N@+]1(C([H])([H])[H])C([H])([H])C([H])([H])c(c([H])c(c(c2[H])OC([H])([H])[H])OC([H])([H])[H])c2[C
@@]1([H])C([H])([H])c3c([H])c(c(c(c3[H])OC([H])([H])[H])OC([H])([H])[H])OC([H])([H])[H])=O)C([H])([H])C([H])([H])C([H])([H])[N@+]4(C([H])([H])[H])C([H])([H])C([H])([H])c(c([H])c(c(c5[H])OC([H])([H])[H
])OC([H])([H])[H])c5[C@@]4([H])C([H])([H])c6c([H])c(c(c(c6[H])OC([H])([H])[H])OC([H])([H])[H])OC([H])([H])[H]",0.362718,1.20427,0.359169,TRUE
140,Diethylstilbestrol,DB00255,approved,"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+",InChIKey=RGLYKWWBQGJZGM-ISLYRVAYSA-N,CCC(=C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1,"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",O([H])c(c([H])c([H])c1C(C([H])([H])C([H])([H])[H])=C(c2c([H])c([H])c(c([H])c2[H])O[H])C([H])([H])C([H])([H])[H])c([H])c1[H],0.347368,1.2034,0.358908,TRUE
647,Candesartan,DB00796,approved,"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)",InChIKey=HTQMVQVXFRQIKW-UHFFFAOYSA-N,CCOC1=NC2=CC=CC(C(O)=O)=C2N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,"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)/p-1",O(C([H])([H])C([H])([H])[H])c(nc(c([H])c([H])c([H])c1C(=O)[O-])c12)n2C([H])([H])c3c([H])c([H])c(c4c([H])c([H])c([H])c([H])c4c(nnn5[H])n5)c([H])c3[H],0.344755,1.20325,0.358863,TRUE
910,Fludarabine,DB01073,approved,"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",InChIKey=GIUYCYHIANZCFB-FJFJXFQQSA-N,NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]3O)C2=NC(F)=N1,"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)/p-1/t3-,5-,6+,9-/m1/s1",P(=O)(O[H])([O-])OC([H])([H])[C@]([H])([C@]([H])([C@@]([H])([C@]1([H])n2c([H])nc(c(N([H])[H])nc(n3)F)c23)O[H])O[H])O1,0.31374,1.20148,0.358336,TRUE
672,Tadalafil,DB00820,approved; investigational,"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",InChIKey=WOXKDUGGOYFFRN-IIBYNOLFSA-N,[H][C@]12CC3=C(NC4=CC=CC=C34)[C@H](N1C(=O)CN(C)C2=O)C1=CC2=C(OCO2)C=C1,"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",O=C([C@@]([H])(C([H])([H])c(c1c(c([H])c([H])c([H])c1[H])n2[H])c2[C@@]3([H])c4c([H])c([H])c(c5c4[H])OC([H])([H])O5)N36)N(C([H])([H])[H])C([H])([H])C6=O,0.286038,1.1999,0.357866,TRUE
649,Gentamicin,DB00798,approved,"InChI=1S/C21H43N5O7/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/h9-20,25-29H,5-8,22-24H2,1-4H3",InChIKey=CEAZRRDELHUEMR-UHFFFAOYSA-N,CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1,"InChI=1S/C21H43N5O7/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/h9-20,25-29H,5-8,22-24H2,1-4H3/p+3/t9-,10-,11+,12-,13+,14+,15+,16-,17+,18+,19+,2
0-,21+/m1/s1","O([C@]1([H])[C@]([H])([C@@]([H])([C@](C([H])([H])[H])(C([H])([H])O1)O[H])[N+]([H])([H])C([H])([H])[H])O[H])[C@@]2([H])[C@@]([H])(C([H])([H])[C@@]([H])([C@]([H])([C@]2([H])O[H])O[C@@]3([H])[C@@]([H])(C
([H])([H])C([H])([H])[C@@]([H])([C@@]([H])(C([H])([H])[H])[N+]([H])([H])C([H])([H])[H])O3)[N+]([H])([H])[H])N([H])[H])N([H])[H]",0.281912,1.19967,0.357796,TRUE
27,Xanthophyll,DB00137,approved; nutraceutical,"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+,2
3-21+,24-22+,29-15+,30-16+,31-19+,32-20+",InChIKey=KBPHJBAIARWVSC-DKLMTRRASA-N,C\C(\C=C\C=C(/C)\C=C\C1C(C)=CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C,"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+,2
3-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37+/m1/s1","O([H])[C@]([H])(C([H])=C(C([H])([H])[H])[C@]1([H])\C([H])=C([H])\C(=C([H])\C([H])=C([H])\C(=C([H])\C([H])=C([H])\C([H])=C(/C([H])([H])[H])\C([H])=C([H])\C([H])=C(/C([H])([H])[H])\C([H])=C([H])\C(=C(C(
[H])([H])[H])C([H])([H])[C@@]([H])(C2([H])[H])O[H])C2(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H]",0.274504,1.19925,0.35767,TRUE
748,Methdilazine,DB00902,approved,"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",InChIKey=HTMIBDQKFHUPSX-UHFFFAOYSA-N,CN1CCC(CN2C3=CC=CC=C3SC3=CC=CC=C23)C1,"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/p+2/t14-/m0/s1",S1c(c([H])c([H])c([H])c2[H])c2[N+]([H])(c3c1c([H])c([H])c([H])c3[H])C([H])([H])[C@]([H])(C4([H])[H])C([H])([H])C([H])([H])[N@@+]4([H])C([H])([H])[H],0.270642,1.19903,0.357605,TRUE
1335,Alvimopan,DB06274,approved,"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",InChIKey=UPNUIXSCZBYVBB-JVFUWBCBSA-N,C[C@H]1CN(C[C@H](CC2=CC=CC=C2)C(=O)NCC(O)=O)CC[C@@]1(C)C1=CC(O)=CC=C1,"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)/p-1/t18-,20-,25+/m0/s1","[O-]c(c([H])c([H])c([H])c1[C@](C([H])([H])[H])(C([H])([H])C([H])([H])[N@+]2([H])C([H])([H])[C@@]([H])(C(N([H])C([H])([H])C(=O)[O-])=O)C([H])([H])c3c([H])c([H])c([H])c([H])c3[H])[C@@]([H])(C([H])([H])[
H])C2([H])[H])c1[H]",0.269993,1.19899,0.357594,TRUE
1441,Ruxolitinib,DB08877,approved,"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",InChIKey=HFNKQEVNSGCOJV-OAHLLOKOSA-N,N#CC[C@H](C1CCCC1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1,"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",c1([H])c2c(nc([H])nc2c3c([H])n([C@@]([H])(C4([H])C([H])([H])C([H])([H])C([H])([H])C4([H])[H])C([H])([H])C#N)nc3[H])n([H])c1[H],0.264482,1.19868,0.3575,TRUE
1117,Cefazolin,DB01327,approved,"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",InChIKey=MLYYVTUWGNIJIB-BXKDBHETSA-N,[H][C@]12SCC(CSC3=NN=C(C)S3)=C(N1C(=O)[C@H]2NC(=O)CN1C=NN=N1)C(O)=O,"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)/p-1/t9-,12-/m1/s1",[C@@]1([H])(SC([H])([H])C(C([H])([H])Sc2sc(C([H])([H])[H])nn2)=C3C([O-])=O)N3C(=O)[C@@]1([H])N([H])C(C([H])([H])n4nnnc4[H])=O,0.260166,1.19843,0.357427,TRUE
383,Trandolapril,DB00519,approved,"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",InChIKey=VXFJYXUZANRPDJ-WTNASJBWSA-N,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,"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)/p-1/t16-,18+,19-,20-,21-/m0/s1","O=C([C@]([H])(C([H])([H])[H])N([H])[C@]([H])(C(=O)OC([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])N2[C@]([H])(C(=O)[O-])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H]
)([H])C([H])([H])C3([H])[H]",0.253093,1.19803,0.357307,TRUE
1467,MACITENTAN,DB08932,approved,"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)",InChIKey=JGCMEBMXRHSZKX-UHFFFAOYSA-N,CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1,"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)",C([H])([H])(C([H])([H])[H])C([H])([H])N([H])S(=O)(=O)N([H])c1c(c(c([H])c([H])c(Br)c2[H])c2[H])c(OC([H])([H])C([H])([H])Oc3nc([H])c(Br)c([H])n3)nc([H])n1,0.239459,1.19725,0.357076,TRUE
1049,Halofantrine,DB01218,approved,"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",InChIKey=FOHHNHSLJDZUGQ-UHFFFAOYSA-N,CCCCN(CCCC)CCC(O)C1=C2C=CC(=CC2=C2C=C(Cl)C=C(Cl)C2=C1)C(F)(F)F,"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/p+1/t25-/m0/s1","Clc(c([H])c(c1[H])Cl)c(c1c(c([H])c(C(F)(F)F)c([H])c2[H])c23)c([H])c3[C@]([H])(C([H])([H])C([H])([H])[N+]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H
])[H])O[H]",0.22096,1.1962,0.356762,TRUE
652,Halazepam,DB00801,approved; illicit; withdrawn,"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",InChIKey=WYCLKVQLVUQKNZ-UHFFFAOYSA-N,FC(F)(F)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,"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",Clc(c([H])c1[H])c([H])c(C(c2c([H])c([H])c([H])c([H])c2[H])=NC([H])([H])C(N3C([H])([H])C(F)(F)F)=O)c13,0.217048,1.19598,0.356696,TRUE
1296,Iloperidone,DB04946,approved,"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",InChIKey=XMXHEBAFVSFQEX-UHFFFAOYSA-N,COC1=C(OCCCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C=CC(=C1)C(C)=O,"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/p+1",Fc(c([H])c1[H])c([H])c(c1c([C@]([H])(C([H])([H])C([H])([H])[N@@+]2([H])C([H])([H])C([H])([H])C([H])([H])Oc3c([H])c([H])c(C(C([H])([H])[H])=O)c([H])c3OC([H])([H])[H])C([H])([H])C2([H])[H])n4)o4,0.193508,1.19464,0.356297,TRUE
210,Indomethacin,DB00328,approved; investigational,"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)",InChIKey=CGIGDMFJXJATDK-UHFFFAOYSA-N,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O,"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)/p-1",Clc(c([H])c([H])c1C(n2c(C([H])([H])[H])c(C([H])([H])C(=O)[O-])c3c2c([H])c([H])c(c3[H])OC([H])([H])[H])=O)c([H])c1[H],0.185122,1.19417,0.356155,TRUE
777,Mesoridazine,DB00933,approved,"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",InChIKey=SLVMESMUVMCQIY-UHFFFAOYSA-N,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O,"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/p+2/t16-,26+/m0/s1",S1c(c([H])c([H])c([H])c2[H])c2[N@+]([H])(c3c1c([H])c([H])c(c3[H])S(C([H])([H])[H])=O)C([H])([H])C([H])([H])[C@]4([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N@+]4([H])C([H])([H])[H],0.173868,1.19353,0.355964,TRUE
322,Framycetin,DB00452,approved,"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-,1
2+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1",InChIKey=PGBHMTALBVVCIT-VCIWKGPPSA-N,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,"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/p+3/t5-,6+,7-,8+,9-,10-,1
1-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1","O([C@@]1([H])[C@@]([H])([C@@]([H])([C@@]([H])(C([H])([H])O[H])O1)O[C@]2([H])[C@@]([H])([C@]([H])([C@@]([H])([C@]([H])(C([H])([H])N([H])[H])O2)O[H])O[H])[N+]([H])([H])[H])O[H])[C@]3([H])[C@]([H])([C@@]
([H])(C([H])([H])[C@@]([H])([C@@]3([H])O[C@]4([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C([H])([H])N([H])[H])O4)O[H])O[H])[N+]([H])([H])[H])N([H])[H])[N+]([H])([H])[H])O[H]",0.151168,1.19224,0.35558,TRUE
1175,Paromomycin,DB01421,approved; investigational,"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-,1
2+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1",InChIKey=UOZODPSAJZTQNH-LSWIJEOBSA-N,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,"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/p+3/t5-,6+,7+,8-,9-,10-,1
1-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1","O([C@@]1([H])[C@@]([H])([C@@]([H])([C@@]([H])(C([H])([H])O[H])O1)O[C@]2([H])[C@@]([H])([C@]([H])([C@@]([H])([C@]([H])(C([H])([H])N([H])[H])O2)O[H])O[H])[N+]([H])([H])[H])O[H])[C@]3([H])[C@]([H])([C@@]
([H])(C([H])([H])[C@@]([H])([C@@]3([H])O[C@]4([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C([H])([H])O[H])O4)O[H])O[H])[N+]([H])([H])[H])N([H])[H])[N+]([H])([H])[H])O[H]",0.151168,1.19224,0.35558,TRUE
65,Ramipril,DB00178,approved,"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",InChIKey=HDACQVRGBOVJII-JBDAPHQKSA-N,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC,"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)/p-1/t15-,17-,18-,19-,20-/m0/s1","O=C([C@]([H])(C([H])([H])[H])N([H])[C@]([H])(C(=O)OC([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])N2[C@]([H])(C(=O)[O-])C([H])([H])[C@@]3([H])[C@]2([H])C([H])([H])C([H
])([H])C3([H])[H]",0.151061,1.19223,0.355578,TRUE
1363,Gadobutrol,DB06703,approved,"InChI=1/C18H34N4O9.Gd/c23-12-14(15(25)13-24)22-7-5-20(10-17(28)29)3-1-19(9-16(26)27)2-4-21(6-8-22)11-18(30)31;/h14-15,23-25H,1-13H2,(H,26,27)(H,28,29)(H,30,31);/q;+3/p-3/t14-,15-;/s2",InChIKey=ZPDFIIGFYAHNSK-ZCTZICQLNA-K,[Gd+3].OC[C@@H](O)[C@@H](CO)N1CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC1,"InChI=1S/C18H34N4O9/c23-12-14(15(25)13-24)22-7-5-20(10-17(28)29)3-1-19(9-16(26)27)2-4-21(6-8-22)11-18(30)31/h14-15,23-25H,1-13H2,(H,26,27)(H,28,29)(H,30,31)/p-3/t14-,15-/m1/s1","N1(C([H])([H])C([H])([H])N(C([H])([H])C([O-])=O)C([H])([H])C([H])([H])N(C([H])([H])C([O-])=O)C([H])([H])C([H])([H])N(C([H])([H])C([O-])=O)C([H])([H])C1([H])[H])[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H]
)C([H])([H])O[H]",0.130623,1.19107,0.355232,TRUE
1263,Latamoxef,DB04570,approved,"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",InChIKey=JWCSIUVGFCSJCK-CAVRMKNVSA-N,[H][C@]12OCC(CSC3=NN=NN3C)=C(N1C(=O)[C@]2(NC(=O)C(C(O)=O)C1=CC=C(O)C=C1)OC)C(O)=O,"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)/p-2/t12-,18-,
20+/m1/s1",S(c(nnn1)n1C([H])([H])[H])C([H])([H])C(C([H])([H])O2)=C(C(=O)[O-])N3[C@@]2([H])[C@@](C3=O)(N([H])C([C@]([H])(C(=O)[O-])c4c([H])c([H])c(c([H])c4[H])O[H])=O)OC([H])([H])[H],0.126536,1.19084,0.355163,TRUE
1382,Drotaverine,DB06751,approved,"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-",InChIKey=OMFNSKIUKYOYRG-MOSHPQCFSA-N,CCOC1=C(OCC)C=C(\C=C2/NCCC3=CC(OCC)=C(OCC)C=C23)C=C1,"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/p+1/b20-13-",O(C([H])([H])C([H])([H])[H])c(c(c([H])c(\C(=C([H])\c1c([H])c([H])c(c(c1[H])OC([H])([H])C([H])([H])[H])OC([H])([H])C([H])([H])[H])\[N+]2([H])[H])c3C([H])([H])C2([H])[H])OC([H])([H])C([H])([H])[H])c3[H],0.118864,1.19041,0.355033,TRUE
1465,Arsthinol,DB08928,approved,"InChI=1/C11H14AsNO3S2/c1-7(15)13-10-4-8(2-3-11(10)16)12-17-6-9(5-14)18-12/h2-4,9,14,16H,5-6H2,1H3,(H,13,15)",InChIKey=MRUDSZSRLQAPOG-UHFFFAOYNA-N,CC(=O)NC1=CC(=CC=C1O)[As]1SCC(CO)S1,"InChI=1S/C11H14AsNO3S2/c1-7(15)13-10-4-8(2-3-11(10)16)12-17-6-9(5-14)18-12/h2-4,9,14,16H,5-6H2,1H3,(H,13,15)/t9-,12?/m0/s1",c1([As]2S[C@@]([H])(C([H])([H])O[H])C([H])([H])S2)c([H])c(N([H])C(=O)C([H])([H])[H])c(O[H])c([H])c1[H],0.112763,1.19006,0.35493,TRUE
673,Carprofen,DB00821,approved; withdrawn,"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)",InChIKey=PUXBGTOOZJQSKH-UHFFFAOYSA-N,CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1,"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)/t8-/m0/s1",Clc(c([H])c([H])c(c1c2c3c([H])c(c([H])c2[H])[C@@]([H])(C(=O)[O-])C([H])([H])[H])[N+]3([H])[H])c1[H],0.104991,1.18962,0.354799,TRUE
982,Flavoxate,DB01148,approved,"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",InChIKey=SPIUTQOUKAMGCX-UHFFFAOYSA-N,CC1=C(OC2=C(C=CC=C2C(=O)OCCN2CCCCC2)C1=O)C1=CC=CC=C1,"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",O(C(c1c([H])c([H])c([H])c(C(C(C([H])([H])[H])=C(c2c([H])c([H])c([H])c([H])c2[H])O3)=O)c13)=O)C([H])([H])C([H])([H])N4C([H])([H])C([H])([H])C([H])([H])C([H])([H])C4([H])[H],0.0985272,1.18925,0.354689,TRUE
591,Meclizine,DB00737,approved,"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",InChIKey=OCJYIGYOJCODJL-UHFFFAOYSA-N,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1,"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/t25-/m1/s1",Clc(c([H])c([H])c1[C@@]([H])(c2c([H])c([H])c([H])c([H])c2[H])N3C([H])([H])C([H])([H])N(C([H])([H])c4c([H])c([H])c([H])c(C([H])([H])[H])c4[H])C([H])([H])C3([H])[H])c([H])c1[H],0.0892511,1.18873,0.354533,TRUE
1455,Fluticasone furoate,DB08906,approved,"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+,2
1+,24+,25+,26+,27+/m1/s1",InChIKey=XTULMSXFIHGYFS-VLSRWLAYSA-N,[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,"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+,2
1+,24+,25+,26+,27+/m1/s1","C1([H])=C([H])[C@](C([H])([H])[H])([C@@](F)([C@@]([H])(O[H])C([H])([H])[C@](C([H])([H])[H])([C@](C(SC([H])([H])F)=O)(OC(=O)c2oc([H])c([H])c2[H])[C@]([H])(C([H])([H])[H])C3([H])[H])[C@@]34[H])[C@@]4([H
])C([H])([H])[C@]5([H])F)C5=C([H])C1=O",0.0838123,1.18842,0.354441,TRUE
847,Letrozole,DB01006,approved; investigational,"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",InChIKey=HPJKCIUCZWXJDR-UHFFFAOYSA-N,N#CC1=CC=C(C=C1)C(N1C=NC=N1)C1=CC=C(C=C1)C#N,"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",n1(c([H])nc([H])n1)C([H])(c2c([H])c([H])c(C#N)c([H])c2[H])c3c([H])c([H])c(C#N)c([H])c3[H],0.0686261,1.18756,0.354184,TRUE
974,Micafungin,DB01141,approved; investigational,"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",InChIKey=PIEUQSKUWLMALL-YABMTYFHSA-N,"CCCCCOC1=CC=C(C=C1)C1=CC(=NO1)C1=CC=C(C=C1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@
H](O)C1=CC(OS(O)(=O)=O)=C(O)C=C1)[C@H](O)CC(N)=O","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)/p-1/t25-,26+,31+,34-,35-,37+,38+,42-,43-,44-,45-,46-,47-,48-,52+/m0/s1","N12[C@@]([H])([C@]([H])([C@@]([H])(C([H])([H])[H])C1([H])[H])O[H])C(=O)N([H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[C@]([H])(N([H])C(=O)c(c([H])c3[H])c([H])c([H])c3c4c([H])c(on4)c5c([H])c([H])c(c([
H])c5[H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)N6[C@@]([H])(C([H])([H])[C@]([H])(C6([H])[H])O[H])C(=O)N([H])[C@@]([H])([C@]([H])(O[H])[C@@]([H])(O[H])c(
c([H])c([H])c(c7OS([O-])(=O)=O)O[H])c7[H])C(=O)N([H])[C@@]([H])([C@]([H])(O[H])C([H])([H])C(N([H])[H])=O)C2=O)[C@@]([H])(C([H])([H])[H])O[H]",0.048098,1.1864,0.353837,TRUE
471,Amodiaquine,DB00613,approved,"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)",InChIKey=OVCDSSHSILBFBN-UHFFFAOYSA-N,CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1,"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)/p+1",Clc(c([H])c1[H])c([H])c2c1c(c([H])c([H])n2)[N+]([H])([H])c(c([H])c([H])c(c3C([H])([H])[N+]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])[O-])c3[H],0.0450667,1.18622,0.353786,TRUE
92,Azithromycin,DB00207,approved,"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",InChIKey=MQTOSJVFKKJCRP-BICOPXKESA-N,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]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,"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/p+2/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1","[N@@+]1([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@](C([H])([H])[H])(O[H])[C@@]([H])(C([H])([H])C([H])([H])[H])OC(=O)[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([
H])([H])[H])[C@]([H])(O[H])[C@@](OC([H])([H])[H])(C([H])([H])[H])C2([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])([N+]([H])(C([H])([H])[H])C([H]
)([H])[H])[C@@]3([H])O[H])[C@](C([H])([H])[H])(O[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C1([H])[H]",0.0248011,1.18508,0.353444,TRUE
158,Cefmetazole,DB00274,approved,"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",InChIKey=SNBUBQHDYVFSQF-HIFRSBDPSA-N,[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@]2(NC(=O)CSCC#N)OC)C(O)=O,"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)/p-1/t13-,15+/m1/s1",S1C([H])([H])C(C([H])([H])Sc(nnn2)n2C([H])([H])[H])=C(C(=O)[O-])N3[C@@]1([H])[C@@](C3=O)(N([H])C(C([H])([H])SC([H])([H])C#N)=O)OC([H])([H])[H],0.0173913,1.18466,0.353319,TRUE
1368,Lumefantrine,DB06708,approved,"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-",InChIKey=DYLGFOYVTXJFJP-MYYYXRDXSA-N,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1,"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/p+1/b25-15-/t29-/m0/s1","C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+]([H])(C([H])([H])[C@]([H])(O[H])c1c([H])c(Cl)c([H])c(c12)\C(=C([H])/c3c([H])c([H])c(Cl)c([H])c3[H])\c4c2c([H])c([H])c(Cl)c4[H])C([H])([H])C([H])([H
])C([H])([H])C([H])([H])[H]",0.00698533,1.18407,0.353143,TRUE
1462,Afatinib,DB08916,approved,"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",InChIKey=ULXXDDBFHOBEHA-CWDCEQMOSA-N,CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1,"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)/p+1/b4-3+/t16-/m
0/s1",c1([H])nc(c([H])c(O[C@]2([H])C([H])([H])OC([H])([H])C2([H])[H])c(N([H])C(=O)\C([H])=C([H])\C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])[H])c3[H])c3c(N([H])c4c([H])c([H])c(F)c(Cl)c4[H])n1,-0.000630503,1.18364,0.353015,TRUE
420,Bosentan,DB00559,approved; investigational,"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)",InChIKey=GJPICJJJRGTNOD-UHFFFAOYSA-N,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,"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)",S(c(c([H])c([H])c1C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c([H])c1[H])(N([H])c2c(c(nc(c3nc([H])c([H])c([H])n3)n2)OC([H])([H])C([H])([H])O[H])Oc4c([H])c([H])c([H])c([H])c4OC([H])([H])[H])(=O)=O,-0.00849121,1.18319,0.352882,TRUE
1378,Lornoxicam,DB06725,approved,"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/h2-6,19H,1H3,(H,15,16)/b13-10+",InChIKey=OXROWJKCGCOJDO-JLHYYAGUSA-N,CN1\C(=C(\O)NC2=CC=CC=N2)C(=O)C2=C(C=C(Cl)S2)S1(=O)=O,"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)",Clc(c([H])c(c1C(=C(C(N([H])c2c([H])c([H])c([H])c([H])n2)=O)N3C([H])([H])[H])O[H])S3(=O)=O)s1,-0.0111479,1.18304,0.352837,TRUE
1042,Clarithromycin,DB01211,approved,"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/h19-27,29-33,35,41-43,4
5H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1",InChIKey=AGOYDEPGAOXOCK-KCBOHYOISA-N,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,"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/h19-27,29-33,35,41-43,4
5H,15-18H2,1-14H3/p+1/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1","[C@@]1([H])(O[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])([N+]([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])O[H])O[C@@]([H])([C@](C([H])([H])[H])(OC([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H]
)C(=O)[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([C@@]([H])(C([H])([H])C([H])([H])[H])OC(=O)[C@]([H])(C([H])([H])[H])[C@@]2([H])O[C@]([H])(O[C@@]([H])(C([H])([H])[H])[C@@]([H])([C@]3(C([H])([H])[H]
)OC([H])([H])[H])O[H])C3([H])[H])(C([H])([H])[H])O[H])[C@@]2([H])C([H])([H])[H]",-0.0126035,1.18296,0.352813,TRUE
2,Desmopressin,DB00035,approved,"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)/t2
8-,29-,30-,31-,32-,33-,34-/m0/s1",InChIKey=NFLWUMRGJYTJIN-NXBWRCJVSA-N,NC(=O)CC[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O,"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)/p+
1/t28-,29-,30-,31-,32-,33-,34-/m0/s1","N([H])([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(C([H])([H])C([H])([H])C([H])([H])N([H])C(N([H])[H])=[N+]([H])[H])N([H])C([C@@]1([H])N(C(=O)[C@]2([H])C([H])([H])SSC([H])([H])C([H])([H])C(=O)N([H])[C@@]
([H])(C([H])([H])c(c([H])c([H])c(O[H])c3[H])c3[H])C(N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C([H])([H])C([H])([H])C(=O)N([H])[H])C(=O)N([H])[C@@]([H])(C([H])([H])C(N([H])[H])=O)C(=O)N2[H])C([H])([H])c4c
([H])c([H])c([H])c([H])c4[H])=O)C([H])([H])C([H])([H])C1([H])[H])=O",-0.0295205,1.182,0.352527,TRUE
1048,Anastrozole,DB01217,approved; investigational,"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",InChIKey=YBBLVLTVTVSKRW-UHFFFAOYSA-N,CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N,"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",n1(c([H])nc([H])n1)C([H])([H])c(c([H])c(c2[H])C(C#N)(C([H])([H])[H])C([H])([H])[H])c([H])c2C(C#N)(C([H])([H])[H])C([H])([H])[H],-0.0329379,1.18181,0.35247,TRUE
1399,Pralatrexate,DB06813,approved,"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)/t
14?,16-/m0/s1",InChIKey=OGSBUKJUDHAQEA-WMCAAGNKSA-N,NC1=NC2=NC=C(CC(CC#C)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N=C2C(N)=N1,"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)/p
-2/t14-,16-/m0/s1",O=C([C@]([H])(C([H])([H])C([H])([H])C([O-])=O)N([H])C(c1c([H])c([H])c([C@]([H])(C([H])([H])c2c([H])nc3c(c(N([H])[H])nc(N([H])[H])n3)n2)C([H])([H])C#C[H])c([H])c1[H])=O)[O-],-0.0336439,1.18177,0.352458,TRUE
519,Flumethasone Pivalate,DB00663,approved,"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",InChIKey=JWRMHDSINXPDHB-OJAGFMMFSA-N,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,"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","F[C@]([C@]1(C([H])([H])[H])C(=C([H])C(C([H])=C1[H])=O)[C@]([H])(C2([H])[H])F)([C@]([H])(C3([H])[H])O[H])[C@]2([H])[C@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]4(C(C([H])([H])OC(C(C([H])([H])[H]
)(C([H])([H])[H])C([H])([H])[H])=O)=O)O[H])[C@]34C([H])([H])[H]",-0.0348954,1.1817,0.352437,TRUE
496,Butoconazole,DB00639,approved,"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",InChIKey=SWLMUYACZKCSHZ-UHFFFAOYSA-N,ClC1=CC=C(CCC(CN2C=CN=C2)SC2=C(Cl)C=CC=C2Cl)C=C1,"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/t16-/m0/s1",Clc1c([H])c([H])c([H])c(c1S[C@]([H])(C([H])([H])n2c([H])nc([H])c2[H])C([H])([H])C([H])([H])c3c([H])c([H])c(c([H])c3[H])Cl)Cl,-0.0389903,1.18147,0.352368,TRUE
568,Apomorphine,DB00714,approved; investigational,"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",InChIKey=VMWNQDUVQKEIOC-CYBMUJFWSA-N,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,"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/p+1/t13-/m1/s1",O([H])c(c(c([H])c1[H])O[H])c(c1C2([H])[H])c(c([H])c([H])c3[H])c(c3C([H])([H])C([H])([H])[N@@+]4([H])C([H])([H])[H])[C@@]24[H],-0.0404938,1.18138,0.352342,TRUE
679,Cinoxacin,DB00827,approved; withdrawn,"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)",InChIKey=VDUWPHTZYNWKRN-UHFFFAOYSA-N,CCN1N=C(C(O)=O)C(=O)C2=CC3=C(OCO3)C=C12,"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)/p-1",O1C([H])([H])Oc(c([H])c(C(C(C(=O)[O-])=N2)=O)c3N2C([H])([H])C([H])([H])[H])c1c3[H],-0.0511966,1.18078,0.352162,TRUE
337,Dronabinol,DB00470,approved; illicit,"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",InChIKey=CYQFCXCEBYINGO-IAGOWNOFSA-N,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,"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",[C@]12([H])[C@@]([H])(C([H])([H])C([H])([H])C(C([H])([H])[H])=C1[H])C(C([H])([H])[H])(C([H])([H])[H])Oc(c([H])c(c([H])c3O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])c23,-0.0700731,1.17971,0.351844,TRUE
1279,Tetrabenazine,DB04844,approved,"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",InChIKey=MKJIEFSOBYUXJB-UHFFFAOYSA-N,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1,"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/t14-,16+/m1/s1",O=C(C([H])([H])[C@@]([H])(c1c(c([H])c(c(c1[H])OC([H])([H])[H])OC([H])([H])[H])C([H])([H])C2([H])[H])N23)[C@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C3([H])[H],-0.0701431,1.17971,0.351843,TRUE
507,Leucovorin,DB00650,approved,"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",InChIKey=VVIAGPKUTFNRDU-STQMWFEESA-N,NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2C=O)N1,"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)/p-2/t12
-,13-/m0/s1",O([H])c(c(c1N([H])C([H])([H])[C@]2([H])C([H])([H])N([H])c3c([H])c([H])c(C(N([H])[C@]([H])(C(=O)[O-])C([H])([H])C([H])([H])C(=O)[O-])=O)c([H])c3[H])N2C([H])=O)nc(N([H])[H])n1,-0.0855867,1.17884,0.351583,TRUE
865,Mycophenolic acid,DB01024,approved,"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+",InChIKey=HPNSFSBZBAHARI-RUDMXATFSA-N,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C,"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)/p-1/b9-4+",O1C(c(c(c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])C([H])([H])C(=O)[O-])c(c2C([H])([H])[H])OC([H])([H])[H])O[H])c2C1([H])[H])=O,-0.117016,1.17706,0.351054,TRUE
1351,Vilazodone,DB06684,approved,"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)",InChIKey=SGEGOXDYSFKCPT-UHFFFAOYSA-N,NC(=O)C1=CC2=C(O1)C=CC(=C2)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1,"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)",o1c(C(N([H])[H])=O)c([H])c(c1c([H])c([H])c2N(C([H])([H])C([H])([H])N3C([H])([H])C([H])([H])C([H])([H])C([H])([H])c(c4[H])c5c(c([H])c([H])c(C#N)c5[H])n4[H])C([H])([H])C3([H])[H])c2[H],-0.173797,1.17393,0.350119,TRUE
1280,Ixabepilone,DB04845,approved; investigational,"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",InChIKey=FABUFPQFXZVHFB-CFWQTKTJSA-N,C[C@H]1CCC[C@@]2(C)O[C@@]2([H])C[C@H](NC(=O)C[C@@H](O)C(C)(C)C(=O)[C@@H](C)[C@H]1O)C(\C)=C\C1=CSC(C)=N1,"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","s1c(C([H])([H])[H])nc(c1[H])\C([H])=C(/C([H])([H])[H])\[C@]2([H])C([H])([H])[C@@]([H])([C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]([H])([C@]([H])(C([H])([H])[
H])C(C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(C([H])([H])C(N2[H])=O)O[H])=O)O[H])O3",-0.181131,1.17357,0.350011,TRUE
1310,Sodium stibogluconate,DB05630,approved; investigational,"InChI=1S/2C6H9O7.3Na.10H2O.2O.2Sb/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;;;;;;;;;;;;;;;/h2*2-5,7-8H,1H2,(H,12,13);;;;10*1H2;;;;/q2*-3;3*+1;;;;;;;;;;;;-1;+3;+4/p-3/t2*2-,3-,4+,5-;;;;;;;;;;;;;;;;;/m11......
.........../s1",InChIKey=YQDGWZZYGYKDLR-UZVLBLASSA-K,O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[H][C@@]1(O[Sb]2(O)(O[Sb]34([O-])O[C@@H](C([O-])=O)[C@@]([H])(O3)[C@]([H])(O4)[C@H](O)CO)O[C@@H](C([O-])=O)[C@@]1([H])O2)[C@H](O)CO,"InChI=1S/2C6H9O7.H2O.2O.2Sb/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;;;/h2*2-5,7-8H,1H2,(H,12,13);1H2;;;;/q2*-3;;;-1;+3;+4/p-3/t2*2-,3-,4+,5-;;;;;/m11...../s1",[Sb]12(O[H])(O[Sb]34([O-])O[C@@]([H])([C@@]([H])([C@@]([H])(C([H])([H])O[H])O[H])O3)[C@]([H])(C(=O)[O-])O4)O[C@@]([H])([C@@]([H])([C@@]([H])(C([H])([H])O[H])O[H])O1)[C@]([H])(C(=O)[O-])O2,-0.181574,1.17355,0.350005,TRUE
715,Benzphetamine,DB00865,approved; illicit,"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",InChIKey=YXKTVDFXDRQTKV-HNNXBMFYSA-N,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1,"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",c1(c([H])c([H])c([H])c([H])c1[H])C([H])([H])[C@]([H])(C([H])([H])[H])N(C([H])([H])[H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H],-0.189951,1.17314,0.349883,TRUE
610,Hexachlorophene,DB00756,approved; withdrawn,"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",InChIKey=ACGUYXCXAPNIKK-UHFFFAOYSA-N,OC1=C(CC2=C(O)C(Cl)=CC(Cl)=C2Cl)C(Cl)=C(Cl)C=C1Cl,"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",Clc(c(c([H])c(c1O[H])Cl)Cl)c1C([H])([H])c2c(c(c([H])c(c2O[H])Cl)Cl)Cl,-0.193397,1.17297,0.349832,TRUE
944,Miconazole,DB01110,approved; investigational,"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",InChIKey=BYBLEWFAAKGYCD-UHFFFAOYSA-N,ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1,"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/t18-/m1/s1",Clc1c([H])c(c([H])c([H])c1[C@@]([H])(C([H])([H])n2c([H])nc([H])c2[H])OC([H])([H])c3c([H])c([H])c(c([H])c3Cl)Cl)Cl,-0.195326,1.17287,0.349804,TRUE
455,Gadoteridol,DB00597,approved,"InChI=1S/C17H32N4O7.Gd/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26;/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28);/q;+3/p-3",InChIKey=DPNNNPAKRZOSMO-UHFFFAOYSA-K,[Gd+3].CC(O)CN1CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC1,"InChI=1S/C17H32N4O7/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)/p-3/t14-/m0/s1","O([H])[C@@]([H])(C([H])([H])[H])C([H])([H])N1C([H])([H])C([H])([H])N(C([H])([H])C(=O)[O-])C([H])([H])C([H])([H])N(C([H])([H])C(=O)[O-])C([H])([H])C([H])([H])N(C([H])([H])C(=O)[O-])C([H])([H])C1([H])[H
]",-0.248721,1.17026,0.349024,TRUE
1119,Cefoperazone,DB01329,approved,"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",InChIKey=GCFBRXLSHGKWDP-WTKTZPJXSA-N,[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@H]2NC(=O)C(NC(=O)N1CCN(CC)C(=O)C1=O)C1=CC=C(O)C=C1)C(O)=O,"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)/p-1/t15-,16+,22+/m0/s1","S1C([H])([H])C(C([H])([H])Sc(nnn2)n2C([H])([H])[H])=C(C(=O)[O-])N3[C@@]1([H])[C@@]([H])(C3=O)N([H])C([C@]([H])(c4c([H])c([H])c(c([H])c4[H])O[H])N([H])C(N5C(C(N(C([H])([H])C([H])([H])[H])C([H])([H])C5(
[H])[H])=O)=O)=O)=O",-0.25134,1.17013,0.348986,TRUE
1214,Ursodeoxycholic acid,DB01586,approved; investigational,"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",InChIKey=RUDATBOHQWOJDD-UZVSRGJWSA-N,[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O,"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)/p-1/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1","O([H])[C@@]1([H])C([H])([H])[C@]([H])(C([H])([H])[C@@]([H])(C([H])([H])C2([H])[H])O[H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])C
([H])([H])C([H])([H])C(=O)[O-])C([H])([H])C3([H])[H])[C@@]34[H])[C@@]14[H]",-0.256119,1.16989,0.348916,TRUE
1388,Chenodeoxycholic acid,DB06777,approved,"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",InChIKey=RUDATBOHQWOJDD-BSWAIDMHSA-N,[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O,"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)/p-1/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1","C([H])([H])([H])[C@@]([H])([C@]1([H])[C@]2(C([H])([H])[H])[C@]([H])([C@@]3([H])[C@@]([H])([C@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])[C@]([H])(O[H])C([H])([H])C4([H])[H])C([H])([H])[C@@]3([H])O[H])C([
H])([H])C2([H])[H])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])C([O-])=O",-0.256119,1.16989,0.348916,TRUE
1182,Oxybenzone,DB01428,approved,"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",InChIKey=DXGLGDHPHMLXJC-UHFFFAOYSA-N,COC1=CC(O)=C(C=C1)C(=O)C1=CC=CC=C1,"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",O(C([H])([H])[H])c(c([H])c([H])c1C(c2c([H])c([H])c([H])c([H])c2[H])=O)c([H])c1O[H],-0.26903,1.16926,0.348727,TRUE
342,Chlordiazepoxide,DB00475,approved; illicit,"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)",InChIKey=ANTSCNMPPGJYLG-UHFFFAOYSA-N,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=N(=O)C1,"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)",c1([H])c([H])c(N=C(N([H])C([H])([H])[H])C([H])([H])[N+]([O-])=C2c3c([H])c([H])c([H])c([H])c3[H])c2c([H])c1Cl,-0.278351,1.1688,0.348591,TRUE
707,Terbinafine,DB00857,approved; investigational,"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+",InChIKey=DOMXUEMWDBAQBQ-WEVVVXLNSA-N,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12,"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+",N(C([H])([H])[H])(C([H])([H])\C([H])=C([H])\C#CC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])c1c([H])c([H])c([H])c(c([H])c([H])c([H])c2[H])c12,-0.284277,1.16851,0.348504,TRUE
1,Goserelin,DB00014,approved,"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)73-5
1(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",InChIKey=BLCLNMBMMGCOAS-URPVMXJPSA-N,"CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O
)NNC(N)=O","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)73-5
1(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)/p+1/t38-,39-,40+,41-,42-,43-,44-,45-,46+/m0/s1","O=C([C@]([H])(C([H])([H])C([H])([H])C([H])([H])[N+]([H])=C(N([H])[H])N([H])[H])N([H])C([C@@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])N([H])C([C@]([H])(C([H])([H])OC(C([H])([H])[H])(C([H])
([H])[H])C([H])([H])[H])N([H])C([C@]([H])(C([H])([H])c1c([H])c([H])c(c([H])c1[H])O[H])N([H])C([C@]([H])(C([H])([H])O[H])N([H])C([C@]([H])(C([H])([H])c(c2[H])c3c(c([H])c([H])c([H])c3[H])n2[H])N([H])C([
C@]([H])(C([H])([H])c4c([H])n([H])c([H])n4)N([H])C([C@]5([H])C([H])([H])C([H])([H])C(N5[H])=O)=O)=O)=O)=O)=O)=O)=O)N6C([H])([H])C([H])([H])C([H])([H])[C@]6([H])C(N([H])N([H])C(N([H])[H])=O)=O",-0.310242,1.16724,0.348124,TRUE
393,Erlotinib,DB00530,approved; investigational,"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)",InChIKey=AAKJLRGGTJKAMG-UHFFFAOYSA-N,COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1,"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)",O(C([H])([H])C([H])([H])OC([H])([H])[H])c(c1[H])c(c([H])c2c1c(nc([H])n2)N([H])c3c([H])c([H])c([H])c(C#C[H])c3[H])OC([H])([H])C([H])([H])OC([H])([H])[H],-0.329178,1.16631,0.347847,TRUE
217,Pimecrolimus,DB00337,approved; investigational,"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",InChIKey=KASDHRXLYQOAKZ-KDCWXYOMSA-N,[H][C@]12O[C@](O)([C@H](C)C[C@@H]1OC)C(=O)C(=O)N1CCCC[C@@]1([H])C(=O)O[C@@H]([C@@H](C)[C@@H](O)CC(=O)[C@H](CC)\C=C(C)/C[C@H](C)C[C@@H]2OC)C(\C)=C\[C@@H]1CC[C@H](Cl)[C@@H](C1)OC,"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","Cl[C@@]([H])(C([H])([H])C([H])([H])[C@@]1([H])\C([H])=C(/C([H])([H])[H])\[C@]2([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])C([C@]([H])(C([H])([H])C([H])([H])[H])\C([H])=C(\C([H])([H])[H])/C([H]
)([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])([C@@]3([H])O[C@@](C(C(N4[C@]([H])(C(=O)O2)C([H])([H])C([H])([H])C([H])([H])C4([H])[H])=O)=O)([C@]([H])(C([H])([H])[H])C([H])([H])[C@]3([H])OC([H])(
[H])[H])O[H])OC([H])([H])[H])=O)O[H])[C@@]([H])(C1([H])[H])OC([H])([H])[H]",-0.340288,1.16576,0.347684,TRUE
1109,Rolitetracycline,DB01301,approved,"InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,31,33-34,37-38H,4-5,9-12H2,1-3H3,(H,28,36)/t1
4-,15-,20-,26+,27-/m0/s1",InChIKey=HMEYVGGHISAPJR-IAHYZSEUSA-N,[H][C@@]12C[C@@]3([H])C(C(=O)C4=C(O)C=CC=C4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCN1CCCC1)=C(O)[C@H]2N(C)C,"InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,31,33-34,37-38H,4-5,9-12H2,1-3H3,(H,28,36)/t1
4-,15-,20-,26+,27-/m0/s1","c([H])(c([H])c(c1c2[C@]([C@@]([H])(C([H])([H])[C@@]([C@@]([H])(C([O-])=C(C(N([H])C([H])([H])N3C([H])([H])C([H])([H])C([H])([H])C3([H])[H])=O)C4=O)[N+]([H])(C([H])([H])[H])C([H])([H])[H])([C@@]45O[H])[
H])C(C1=O)=C5O[H])(O[H])C([H])([H])[H])O[H])c2[H]",-0.341269,1.16572,0.34767,TRUE
343,Duloxetine,DB00476,approved,"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",InChIKey=ZEUITGRIYCTCEM-KRWDZBQOSA-N,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1,"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/p+1/t17-/m0/s1",s1c([H])c([H])c([H])c1[C@]([H])(C([H])([H])C([H])([H])[N+]([H])([H])C([H])([H])[H])Oc2c([H])c([H])c([H])c(c([H])c([H])c([H])c3[H])c23,-0.343748,1.16559,0.347633,TRUE
1435,Rilpivirine,DB08864,approved,"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+",InChIKey=YIBOMRUWOWDFLG-ONEGZZNKSA-N,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1,"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+",c1(\C([H])=C([H])\C#N)c([H])c(C([H])([H])[H])c(N([H])c2c([H])c([H])nc(N([H])c3c([H])c([H])c(C#N)c([H])c3[H])n2)c(C([H])([H])[H])c1[H],-0.354325,1.16507,0.347478,TRUE
1196,Camazepam,DB01489,approved; illicit,"InChI=1S/C19H18ClN3O3/c1-22(2)19(25)26-17-18(24)23(3)15-10-9-13(20)11-14(15)16(21-17)12-7-5-4-6-8-12/h4-11,17H,1-3H3",InChIKey=PXBVEXGRHZFEOF-UHFFFAOYSA-N,CN(C)C(=O)OC1N=C(C2=CC=CC=C2)C2=C(C=CC(Cl)=C2)N(C)C1=O,"InChI=1S/C19H18ClN3O3/c1-22(2)19(25)26-17-18(24)23(3)15-10-9-13(20)11-14(15)16(21-17)12-7-5-4-6-8-12/h4-11,17H,1-3H3/t17-/m0/s1",Clc(c([H])c1[H])c([H])c(C(c2c([H])c([H])c([H])c([H])c2[H])=N[C@]([H])(C(N3C([H])([H])[H])=O)OC(N(C([H])([H])[H])C([H])([H])[H])=O)c13,-0.365015,1.16455,0.347322,TRUE
305,Trifluridine,DB00432,approved,"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",InChIKey=VSQQQLOSPVPRAZ-RRKCRQDMSA-N,OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C(=O)NC1=O)C(F)(F)F,"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",FC(C(C(N([H])C(N1[C@@]2([H])C([H])([H])[C@@]([H])([C@@]([H])(C([H])([H])O[H])O2)O[H])=O)=O)=C1[H])(F)F,-0.365648,1.16452,0.347313,TRUE
1264,Trioxsalen,DB04571,approved,"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",InChIKey=FMHHVULEAZTJMA-UHFFFAOYSA-N,CC1=CC2=CC3=C(OC(=O)C=C3C)C(C)=C2O1,"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",C([H])([H])([H])C(c1c(c(C([H])([H])[H])c(c2c1[H])oc(C([H])([H])[H])c2[H])OC3=O)=C3[H],-0.372909,1.16416,0.347206,TRUE
1071,Bepridil,DB01244,approved; withdrawn,"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",InChIKey=UIEATEWHFDRYRU-UHFFFAOYSA-N,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1,"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/t24-/m0/s1","O(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])N(c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])N3C([H])([H])C([H])([H])C([H])([H])C3([H]
)[H]",-0.387976,1.16342,0.346985,TRUE
1431,Spaglumic Acid,DB08835,approved,"InChI=1/C11H16N2O8/c1-5(14)12-7(11(20)21)4-8(15)13-6(10(18)19)2-3-9(16)17/h6-7H,2-4H2,1H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)(H,20,21)/t6-,7+/s2",InChIKey=GUCKKCMJTSNWCU-JHPDDGAFNA-N,CC(=O)N[C@@H](CC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O,"InChI=1S/C11H16N2O8/c1-5(14)12-7(11(20)21)4-8(15)13-6(10(18)19)2-3-9(16)17/h6-7H,2-4H2,1H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)(H,20,21)/p-3/t6-,7+/m1/s1",[O-]C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])[H])C(=O)[O-])C([H])([H])C([H])([H])C(=O)[O-],-0.398605,1.1629,0.346829,TRUE
611,Dolasetron,DB00757,approved,"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?/m1/s1",InChIKey=UKTAZPQNNNJVKR-DBBXXEFVSA-N,[H][C@]12CC(CC3CC(C1)C(=O)CN23)OC(=O)C1=CNC2=CC=CC=C12,"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-",O(C(c(c1[H])c2c(c([H])c([H])c([H])c2[H])n1[H])=O)[C@@]([H])(C([H])([H])[C@]3([H])N4[C@@]5([H])C([H])([H])[C@@]([H])(C(C4([H])[H])=O)C3([H])[H])C5([H])[H],-0.405398,1.16256,0.34673,TRUE
310,Ceftazidime,DB00438,approved,"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",InChIKey=ORFOPKXBNMVMKC-DWVKKRMSSA-N,[O-]C(=O)C1=C(CS[C@]2([H])[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\C3=CSC(N)=N3)C(=O)N12)C[N+]1=CC=CC=C1,"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)/p-1/b2
6-13-/t14-,18-/m1/s1",S1C([H])([H])C(C([H])([H])[n+]2c([H])c([H])c([H])c([H])c2[H])=C(C(=O)[O-])N3[C@@]1([H])[C@@]([H])(C3=O)N([H])C(\C(\c(c4[H])nc(N([H])[H])s4)=N/OC(C(=O)[O-])(C([H])([H])[H])C([H])([H])[H])=O,-0.405737,1.16255,0.346725,TRUE
1439,Boceprevir,DB08873,approved,"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",InChIKey=LHHCSNFAOIFYRV-DOVBMPENSA-N,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,"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","[C@]12([H])[C@]([H])(C1(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C([H])([H])C3([H])C([H])([H])C([H])([H])C3([H])[H])C(=O)C(=O)N([H])[H])N(C([C@]([H])(C(C([H])([H])[H])(C([H])([H]
)[H])C([H])([H])[H])N([H])C(=O)N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])=O)C2([H])[H]",-0.415734,1.16206,0.346578,TRUE
1268,Iodipamide,DB04711,approved,"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)",InChIKey=FFINMCNLQNTKLU-UHFFFAOYSA-N,OC(=O)C1=C(I)C(NC(=O)CCCCC(=O)NC2=C(I)C=C(I)C(C(O)=O)=C2I)=C(I)C=C1I,"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)/p-2",Ic1c(C(=O)[O-])c(c([H])c(c1N([H])C(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(N([H])c2c(c([H])c(c(C(=O)[O-])c2I)I)I)=O)=O)I)I,-0.449236,1.16041,0.346086,TRUE
1325,Tolvaptan,DB06212,approved,"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)/t24-/m1/s1",InChIKey=GYHCTFXIZSNGJT-XMMPIXPASA-N,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2,"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)/t24-/m1/s1",Clc(c([H])c([H])c(c1[C@@]([H])(C([H])([H])C([H])([H])C2([H])[H])O[H])N2C(c3c([H])c([H])c(c([H])c3C([H])([H])[H])N([H])C(c4c([H])c([H])c([H])c([H])c4C([H])([H])[H])=O)=O)c1[H],-0.455799,1.16008,0.34599,TRUE
376,Vancomycin,DB00512,approved,"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/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,7
8-81,83-87H,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",InChIKey=MYPYJXKWCTUITO-LYRMYLQWSA-N,"CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)
C3=C(O)C=C(O)C=C3[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C(Cl)=C2","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/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,7
8-81,83-87H,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)/p+1/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1","c1(c2c([H])c(c([H])c13)[C@]([H])(C(=O)N([H])[C@@]4([H])C(=O)N([H])[C@]([H])(C(N([H])[C@@]([H])(c5c(c(c([H])c46)c(O[H])c([H])c6[H])c(O[H])c([H])c(O[H])c5[H])C([O-])=O)=O)[C@]([H])(O[H])c7c([H])c([H])c(
c(Cl)c7[H])O2)N([H])C(=O)[C@]([H])(C([H])([H])C(N([H])[H])=O)N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])([N+]([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(c8c([H])c
(Cl)c(c([H])c8[H])O3)O[H])O[C@]9([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]9([H])O[C@]([H])(O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]%10(C([H])([H])[H])[N+]([H])([H])[H
])C%10([H])[H]",-0.459909,1.15988,0.34593,TRUE
869,Irbesartan,DB01029,approved; investigational,"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)",InChIKey=YOSHYTLCDANDAN-UHFFFAOYSA-N,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,"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)/p+1",O=C(C12C([H])([H])C([H])([H])C([H])([H])C1([H])[H])N(C([H])([H])c3c([H])c([H])c(c4c([H])c([H])c([H])c([H])c4c(nnn5[H])n5)c([H])c3[H])C(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=[N+]2[H],-0.466499,1.15956,0.345833,TRUE
501,Gonadorelin,DB00644,approved,"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,6
5,76)(H,66,77)(H,67,80)(H,68,83)(H,69,82)(H,70,79)(H,71,81)(H4,57,58,60)",InChIKey=XLXSAKCOAKORKW-UHFFFAOYSA-N,CC(C)CC(NC(=O)CNC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CO)NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C(CC1=CN=CN1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(N)=O,"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,6
5,76)(H,66,77)(H,67,80)(H,68,83)(H,69,82)(H,70,79)(H,71,81)(H4,57,58,60)/p+1/t36-,37-,38+,39-,40-,41-,42-,43+/m0/s1","O=C([C@]([H])(C([H])([H])C([H])([H])C([H])([H])[N+]([H])=C(N([H])[H])N([H])[H])N([H])C([C@@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])N([H])C(C([H])([H])N([H])C([C@]([H])(C([H])([H])c1c([H
])c([H])c(c([H])c1[H])O[H])N([H])C([C@]([H])(C([H])([H])O[H])N([H])C([C@]([H])(C([H])([H])c(c([H])n2[H])c3c2c([H])c([H])c([H])c3[H])N([H])C([C@]([H])(C([H])([H])c4c([H])n([H])c([H])n4)N([H])C([C@]5([H
])C([H])([H])C([H])([H])C(N5[H])=O)=O)=O)=O)=O)=O)=O)=O)N6C([H])([H])C([H])([H])C([H])([H])[C@]6([H])C(N([H])C([H])([H])C(N([H])[H])=O)=O",-0.467479,1.15951,0.345819,TRUE
453,Oxytetracycline,DB00595,approved,"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",InChIKey=IWVCMVBTMGNXQD-PXOLEDIWSA-N,[H][C@@]12[C@@H](O)[C@@]3([H])C(C(=O)C4=C(O)C=CC=C4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C,"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)/p-1/t12-,13-,14+,17+,21-,22+/m1
/s1",[C@@]12([H])[C@@](O[H])(C(=O)C(=C([O-])[C@@]1([H])[N+]([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[H])C([O-])=C([C@]3([H])[C@]2([H])O[H])C(=O)c(c4[C@]3(O[H])C([H])([H])[H])c(O[H])c([H])c([H])c4[H],-0.46831,1.15947,0.345806,TRUE
445,Cinalukast,DB00587,approved,"InChI=1S/C23H28N2O3S/c1-3-23(4-2,22(27)28)14-20(26)24-18-10-5-7-16(13-18)11-12-21-25-19(15-29-21)17-8-6-9-17/h5,7,10-13,15,17H,3-4,6,8-9,14H2,1-2H3,(H,24,26)(H,27,28)/b12-11+",InChIKey=BZMKNPGKXJAIDV-VAWYXSNFSA-N,CCC(CC)(CC(=O)NC1=CC=CC(\C=C\C2=NC(=CS2)C2CCC2)=C1)C(O)=O,"InChI=1S/C23H28N2O3S/c1-3-23(4-2,22(27)28)14-20(26)24-18-10-5-7-16(13-18)11-12-21-25-19(15-29-21)17-8-6-9-17/h5,7,10-13,15,17H,3-4,6,8-9,14H2,1-2H3,(H,24,26)(H,27,28)/b12-11+",s1c(\C([H])=C([H])\c(c([H])c([H])c([H])c2N([H])C(C([H])([H])C(C(=O)[O-])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])=O)c2[H])[n+]([H])c(c1[H])C3([H])C([H])([H])C([H])([H])C3([H])[H],-0.475626,1.15911,0.345699,TRUE
1123,Cefradine,DB01333,approved,"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",InChIKey=RDLPVSKMFDYCOR-UEKVPHQBSA-N,[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CCC=CC1)C(O)=O,"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)/p-1/t10-,11-,15-/m1/s1",S1C([H])([H])C(C([H])([H])[H])=C(C(=O)[O-])N2[C@@]1([H])[C@@]([H])(C2=O)N([H])C([C@@]([H])(C3=C([H])C([H])([H])C([H])=C([H])C3([H])[H])N([H])[H])=O,-0.487754,1.15851,0.345521,TRUE
134,Idoxuridine,DB00249,approved,"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",InChIKey=XQFRJNBWHJMXHO-RRKCRQDMSA-N,OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(I)C(=O)NC1=O,"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",IC(C(N([H])C1=O)=O)=C([H])N1[C@@]2([H])C([H])([H])[C@@]([H])([C@@]([H])(C([H])([H])O[H])O2)O[H],-0.504477,1.15769,0.345275,TRUE
205,Floxuridine,DB00322,approved,"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",InChIKey=ODKNJVUHOIMIIZ-RRKCRQDMSA-N,OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(F)C(=O)NC1=O,"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",FC(C(N([H])C1=O)=O)=C([H])N1[C@@]2([H])C([H])([H])[C@@]([H])([C@@]([H])(C([H])([H])O[H])O2)O[H],-0.504477,1.15769,0.345275,TRUE
1157,Digitoxin,DB01396,approved,"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",InChIKey=WDJUZGPOPHTGOT-XUDUSOBPSA-N,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,"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","O([H])[C@@]12[C@@](C([H])([H])[H])([C@@]([H])(C(=C([H])C(=O)O3)C3([H])[H])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])[C@]([H])(C([H])([H])C4([H])[
H])O[C@@]5([H])C([H])([H])[C@@]([H])([C@@]([H])([C@@]([H])(C([H])([H])[H])O5)O[C@@]6([H])C([H])([H])[C@@]([H])([C@@]([H])([C@@]([H])(C([H])([H])[H])O6)O[C@@]7([H])C([H])([H])[C@@]([H])([C@@]([H])([C@@
]([H])(C([H])([H])[H])O7)O[H])O[H])O[H])O[H])C([H])([H])C8([H])[H])[C@]28[H]",-0.506135,1.1576,0.345251,TRUE
265,Digoxin,DB00390,approved,"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",InChIKey=LTMHDMANZUZIPE-PUGKRICDSA-N,"[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)
O1","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","O([C@@]1([H])C([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@@]2([H])C([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@@]3([H])C([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])O3)[C@@]([H])(C([H])([H]
)[H])O2)[C@@]([H])(C([H])([H])[H])O1)[C@@]4([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@@]([H])(O[H])[C@](C([H])([H])[H])([C@@]([H])(C(C([H])([H])OC5=O)=C5[H])C([H])([H])C6
([H])[H])[C@]67O[H])[C@@]7([H])C([H])([H])C8([H])[H])[C@@]8([H])C4([H])[H]",-0.510101,1.15741,0.345192,TRUE
769,Ceforanide,DB00923,approved,"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",InChIKey=SLAYUXIURFNXPG-CRAIPNDOSA-N,[H][C@]12SCC(CSC3=NN=NN3CC(O)=O)=C(N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1CN)C(O)=O,"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)/p-1/t15-,18-/m1/s1",S1C([H])([H])C(C([H])([H])Sc(nnn2)n2C([H])([H])C(=O)[O-])=C(C(=O)[O-])N3[C@@]1([H])[C@@]([H])(C3=O)N([H])C(C([H])([H])c4c([H])c([H])c([H])c([H])c4C([H])([H])[N+]([H])([H])[H])=O,-0.512712,1.15728,0.345154,TRUE
986,Sertaconazole,DB01153,approved,"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",InChIKey=JLGKQTAYUIMGRK-UHFFFAOYSA-N,ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=CSC2=C1C=CC=C2Cl,"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-/m1/s1",Clc1c([H])c(c([H])c([H])c1[C@@]([H])(C([H])([H])n2c([H])nc([H])c2[H])OC([H])([H])c(c([H])s3)c4c3c(c([H])c([H])c4[H])Cl)Cl,-0.535022,1.15618,0.344826,TRUE
1342,Etravirine,DB06414,approved,"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)",InChIKey=PYGWGZALEOIKDF-UHFFFAOYSA-N,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,"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)",c1(N([H])c2nc(Oc3c(C([H])([H])[H])c([H])c(C#N)c([H])c3C([H])([H])[H])c(Br)c(N([H])[H])n2)c([H])c([H])c(C#N)c([H])c1[H],-0.536906,1.15609,0.344798,TRUE
33,Phosphatidylserine,DB00144,approved; nutraceutical,"InChI=1S/C13H24NO10P/c1-3-5-12(16)24-9(6-21-11(15)4-2)7-22-25(19,20)23-8-10(14)13(17)18/h9-10H,3-8,14H2,1-2H3,(H,17,18)(H,19,20)/t9-,10+/m1/s1",InChIKey=UNJJBGNPUUVVFQ-ZJUUUORDSA-N,CCCC(=O)O[C@H](COC(=O)CC)COP(O)(=O)OC[C@H](N)C(O)=O,"InChI=1S/C13H24NO10P/c1-3-5-12(16)24-9(6-21-11(15)4-2)7-22-25(19,20)23-8-10(14)13(17)18/h9-10H,3-8,14H2,1-2H3,(H,17,18)(H,19,20)/p-1/t9-,10+/m1/s1",P(=O)([O-])(OC([H])([H])[C@@]([H])(C(=O)[O-])[N+]([H])([H])[H])OC([H])([H])[C@@]([H])(C([H])([H])OC(C([H])([H])C([H])([H])[H])=O)OC(C([H])([H])C([H])([H])C([H])([H])[H])=O,-0.551491,1.15537,0.344584,TRUE
439,Lactulose,DB00581,approved,"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",InChIKey=JCQLYHFGKNRPGE-FCVZTGTOSA-N,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,"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",O([C@@]1([H])[C@@]([H])([C@]([H])([C@]([H])([C@@]([H])(C([H])([H])O[H])O1)O[H])O[H])O[H])[C@]([H])([C@@]2([H])C([H])([H])O[H])[C@@]([H])([C@](C([H])([H])O[H])(O[H])O2)O[H],-0.555158,1.15519,0.34453,TRUE
1125,Pancuronium,DB01337,approved,"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-,3
1-,32-,33-,34-,35-/m0/s1",InChIKey=GVEAYVLWDAFXET-XGHATYIMSA-N,[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)[N+]1(C)CCCCC1)[N+]1(C)CCCCC1,"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-,3
1-,32-,33-,34-,35-/m0/s1","[C@@]12([H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]([H])([C@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C4([H])[H])C([H])([H])[C@@]([H])([C@@]([H])([N+]5(C([H])([H])[H])C([H])([H])C([H])([H])C([H]
)([H])C([H])([H])C5([H])[H])C3([H])[H])OC(=O)C([H])([H])[H])[C@]14[H])[C@]([H])([C@@]([H])([N+]6(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C6([H])[H])C2([H])[H])OC(=O)C([H])([H])[H]",-0.555627,1.15516,0.344523,TRUE
726,Eprosartan,DB00876,approved,"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+",InChIKey=OROAFUQRIXKEMV-LDADJPATSA-N,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O,"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)/p-1/b18-12+",n1(c(c([H])[n+]([H])c1C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])\C([H])=C(\C([O-])=O)/C([H])([H])c2c([H])c([H])c([H])s2)C([H])([H])c3c([H])c([H])c(C([O-])=O)c([H])c3[H],-0.566635,1.15462,0.344361,TRUE
736,Bumetanide,DB00887,approved,"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)",InChIKey=MAEIEVLCKWDQJH-UHFFFAOYSA-N,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O,"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)/p-1",S(c(c([H])c(C(=O)[O-])c([H])c1N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])c1Oc2c([H])c([H])c([H])c([H])c2[H])(N([H])[H])(=O)=O,-0.567711,1.15457,0.344345,TRUE
476,Demeclocycline,DB00618,approved,"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",InChIKey=FMTDIUIBLCQGJB-SEYHBJAFSA-N,[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C([C@H]2O)C(Cl)=CC=C1O,"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)/p-1/t6-,7-,14-,15-,21-/m0/s1",C(N([H])[H])(=O)C(C(=O)[C@@](O[H])(C([O-])=C1[C@@]([C@]([H])(O[H])c2c(c(O[H])c([H])c([H])c2Cl)C1=O)(C3([H])[H])[H])[C@@]34[H])=C([O-])[C@@]4([H])[N+]([H])(C([H])([H])[H])C([H])([H])[H],-0.572363,1.15434,0.344277,TRUE
243,Sucralfate,DB00364,approved,"InChI=1S/C11H20O35S8.8Al.16H2O/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);;;;;;;;;16*1H2/q;8*+3;;;;;;;;;;;;;;;;/p-24/t3-,4-,5+,6-,7+,8+,9+,10-,11-;;;;
;;;;;;;;;;;;;;;;;;;;/m1......................../s1",InChIKey=MNQYNQBOVCBZIQ-JQOFMKNESA-A,"O[Al](O)OS(=O)(=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","InChI=1S/C11H20O35S8.8Al.16H2O/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);;;;;;;;;16*1H2/q;8*+3;;;;;;;;;;;;;;;;/p-24/t3-,4-,5+,6-,7+,8+,9+,10-,11-;;;;
;;;;;;;;;;;;;;;;;;;;/m1......................../s1","O([H])[Al](OS(OC([H])([H])[C@]1([H])[C@@]([H])(OS(O[Al](O[H])O[H])(=O)=O)[C@]([H])(OS(O[Al](O[H])O[H])(=O)=O)[C@@]([H])(OS(O[Al](O[H])O[H])(=O)=O)[C@]([H])(O[C@]2([C@@]([H])(OS(O[Al](O[H])O[H])(=O)=O)
[C@]([H])(OS(O[Al](O[H])O[H])(=O)=O)[C@@]([H])(OS(O[Al](O[H])O[H])(=O)=O)O2)C([H])([H])OS(O[Al](O[H])O[H])(=O)=O)O1)(=O)=O)O[H]",-0.576423,1.15414,0.344217,TRUE
522,Nafarelin,DB00666,approved,"InChI=1S/C66H83N17O13/c1-36(2)25-48(58(89)76-47(13-7-23-71-66(68)69)65(96)83-24-8-14-54(83)64(95)73-33-55(67)86)77-60(91)50(28-38-15-18-39-9-3-4-10-40(39)26-38)78-59(90)49(27-37-16-19-43(85)20-17-37)7
9-63(94)53(34-84)82-61(92)51(29-41-31-72-45-12-6-5-11-44(41)45)80-62(93)52(30-42-32-70-35-74-42)81-57(88)46-21-22-56(87)75-46/h3-6,9-12,15-20,26,31-32,35-36,46-54,72,84-85H,7-8,13-14,21-25,27-30,33-34
H2,1-2H3,(H2,67,86)(H,70,74)(H,73,95)(H,75,87)(H,76,89)(H,77,91)(H,78,90)(H,79,94)(H,80,93)(H,81,88)(H,82,92)(H4,68,69,71)",InChIKey=RWHUEXWOYVBUCI-UHFFFAOYSA-N,CC(C)CC(NC(=O)C(CC1=CC2=CC=CC=C2C=C1)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CO)NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C(CC1=CNC=N1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)NCC(N)=O,"InChI=1S/C66H83N17O13/c1-36(2)25-48(58(89)76-47(13-7-23-71-66(68)69)65(96)83-24-8-14-54(83)64(95)73-33-55(67)86)77-60(91)50(28-38-15-18-39-9-3-4-10-40(39)26-38)78-59(90)49(27-37-16-19-43(85)20-17-37)7
9-63(94)53(34-84)82-61(92)51(29-41-31-72-45-12-6-5-11-44(41)45)80-62(93)52(30-42-32-70-35-74-42)81-57(88)46-21-22-56(87)75-46/h3-6,9-12,15-20,26,31-32,35-36,46-54,72,84-85H,7-8,13-14,21-25,27-30,33-34
H2,1-2H3,(H2,67,86)(H,70,74)(H,73,95)(H,75,87)(H,76,89)(H,77,91)(H,78,90)(H,79,94)(H,80,93)(H,81,88)(H,82,92)(H4,68,69,71)/p+1/t46-,47-,48+,49-,50-,51-,52-,53-,54+/m0/s1","O=C([C@]([H])(C([H])([H])C([H])([H])C([H])([H])N([H])C(=[N+]([H])[H])N([H])[H])N([H])C([C@@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])N([H])C([C@]([H])(C([H])([H])c1c([H])c([H])c(c([H])c([
H])c([H])c2[H])c2c1[H])N([H])C([C@]([H])(C([H])([H])c3c([H])c([H])c(c([H])c3[H])O[H])N([H])C([C@]([H])(C([H])([H])O[H])N([H])C([C@]([H])(C([H])([H])c(c4[H])c5c(c([H])c([H])c([H])c5[H])n4[H])N([H])C([C
@]([H])(C([H])([H])c6c([H])n([H])c([H])n6)N([H])C([C@]7([H])C([H])([H])C([H])([H])C(N7[H])=O)=O)=O)=O)=O)=O)=O)=O)N8C([H])([H])C([H])([H])C([H])([H])[C@]8([H])C(N([H])C([H])([H])C(N([H])[H])=O)=O",-0.576865,1.15412,0.34421,TRUE
47,Icosapent,DB00159,approved; nutraceutical,"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-",InChIKey=JAZBEHYOTPTENJ-JLNKQSITSA-N,CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O,"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)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-",C([H])(/C([H])([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C(=O)[O-])=C([H])/C([H])([H])\C([H])=C([H])/C([H])([H])\C([H])=C([H])/C([H])([H])\C([H])=C([H])/C([H])([H])C([H])([H])[H],-0.578107,1.15406,0.344192,TRUE
951,Atovaquone,DB01117,approved,"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-",InChIKey=KUCQYCKVKVOKAY-CTYIDZIISA-N,OC1=C([C@H]2CC[C@@H](CC2)C2=CC=C(Cl)C=C2)C(=O)C2=CC=CC=C2C1=O,"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/p-1/t13-,15-",C1(=C([O-])C(c(c([H])c([H])c([H])c2[H])c2C1=O)=O)[C@@]3([H])C([H])([H])C([H])([H])[C@]([H])(c4c([H])c([H])c(Cl)c([H])c4[H])C([H])([H])C3([H])[H],-0.580468,1.15394,0.344157,TRUE
993,Dinoprost Tromethamine,DB01160,approved,"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",InChIKey=IYGXEHDCSOYNKY-RZHHZEQLSA-N,OCC(N)(CO)CO.CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O,"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)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","O([H])[C@@]([H])(C([H])([H])[C@]([H])([C@]1([H])\C([H])=C([H])\[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])O[H])O[H])[C@]1([H])C([H])([H])\C([H])=C([H])/C([H])([H])C([H])([H])
C([H])([H])C(=O)[O-]",-0.584946,1.15372,0.344091,TRUE
403,Benazepril,DB00542,approved; investigational,"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",InChIKey=XPCFTKFZXHTYIP-PMACEKPBSA-N,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O,"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)/p-1/t19-,20-/m0/s1",O=C1[C@]([H])(C([H])([H])C([H])([H])c2c(c([H])c([H])c([H])c2[H])N1C([H])([H])C(=O)[O-])N([H])[C@]([H])(C(=O)OC([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])c3c([H])c([H])c([H])c([H])c3[H],-0.589015,1.15352,0.344031,TRUE
481,Fluphenazine,DB00623,approved,"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",InChIKey=PLDUPXSUYLZYBN-UHFFFAOYSA-N,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,"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/p+1",S1c(c([H])c([H])c([H])c2[H])c2N(c3c1c([H])c([H])c(C(F)(F)F)c3[H])C([H])([H])C([H])([H])C([H])([H])N4C([H])([H])C([H])([H])[N+]([H])(C([H])([H])C([H])([H])O[H])C([H])([H])C4([H])[H],-0.59591,1.15318,0.34393,TRUE
230,Megestrol acetate,DB00351,approved,"InChI=1S/C23H30O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h5-6,13,18-20H,7-12H2,1-4H3/t18-,19+,20+,21+,22+,23+/m1/s1",InChIKey=URXWVWVPMJSAJD-KOORYGTMSA-N,[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C,"InChI=1S/C23H30O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h5-6,13,18-20H,7-12H2,1-4H3/t18-,19+,20+,21+,22+,23+/m1/s1","C1([H])([H])C([H])([H])[C@@](C(=O)C([H])([H])[H])(OC(=O)C([H])([H])[H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]([H])([C@]2(C([H])([H])[H])C(C([H])=C3[H])=C([H])C(=O)C([H])([H])C2([H])[H])[C@@]
34[H])[C@@]14[H]",-0.601657,1.15289,0.343845,TRUE
1468,LULICONAZOLE,DB08933,approved,"InChI=1/C14H9Cl2N3S2/c15-9-1-2-10(11(16)5-9)13-7-20-14(21-13)12(6-17)19-4-3-18-8-19/h1-5,8,13H,7H2/b14-12+",InChIKey=YTAOBBFIOAEMLL-WYMLVPIENA-N,ClC1=CC=C(C2CS\C(S2)=C(\C#N)N2C=CN=C2)C(Cl)=C1,"InChI=1S/C14H9Cl2N3S2/c15-9-1-2-10(11(16)5-9)13-7-20-14(21-13)12(6-17)19-4-3-18-8-19/h1-5,8,13H,7H2/b14-12+/t13-/m0/s1",c1([H])c([C@@]([H])(S\C(=C(/C#N)\n(c([H])nc2[H])c2[H])\S3)C3([H])[H])c(Cl)c([H])c(Cl)c1[H],-0.610209,1.15247,0.343719,TRUE
422,Doxapram,DB00561,approved,"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",InChIKey=XFDJYSQDBULQSI-UHFFFAOYSA-N,CCN1CC(CCN2CCOCC2)C(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,"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/t22-/m1/s1",O=C(C(c1c([H])c([H])c([H])c([H])c1[H])(c2c([H])c([H])c([H])c([H])c2[H])[C@]([H])(C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])O3)C([H])([H])C3([H])[H])C4([H])[H])N4C([H])([H])C([H])([H])[H],-0.61262,1.15235,0.343684,TRUE
548,Phentolamine,DB00692,approved,"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)",InChIKey=MRBDMNSDAVCSSF-UHFFFAOYSA-N,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1,"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)",O([H])c(c([H])c([H])c([H])c1N(c2c([H])c([H])c(C([H])([H])[H])c([H])c2[H])C([H])([H])C(N([H])C([H])([H])C3([H])[H])=N3)c1[H],-0.630602,1.15146,0.343419,TRUE
162,Argatroban,DB00278,approved; investigational,"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",InChIKey=KXNPVXPOPUZYGB-XYVMCAHJSA-N,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2,"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","S(c1c([H])c([H])c([H])c(c12)C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])N2[H])(N([H])[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])[N+]([H])=C(N([H])[H])N([H])[H])C(N3C([H])([H])C([H])([H])[C@@]([H]
)(C([H])([H])[H])C([H])([H])[C@]3([H])C(=O)[O-])=O)(=O)=O",-0.637546,1.15112,0.343317,TRUE
870,Topotecan,DB01030,approved; investigational,"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",InChIKey=UCFGDBYHRUNTLO-QHCPKHFHSA-N,CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC(O)=C4CN(C)C)N=C13)C2=O,"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",O1C([C@](C([H])([H])C([H])([H])[H])(C(C([H])=C(c2c(c([H])c3c(c([H])c([H])c(c3C([H])([H])N(C([H])([H])[H])C([H])([H])[H])[O-])[n+]2[H])C4([H])[H])N45)=C(C1([H])[H])C5=O)O[H])=O,-0.641522,1.15092,0.343258,TRUE
1326,Regadenoson,DB06213,approved,"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",InChIKey=LZPZPHGJDAGEJZ-AKAIJSEGSA-N,CNC(=O)C1=CN(N=C1)C1=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(N)=N1,"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",O1[C@]([H])(C([H])([H])O[H])[C@]([H])([C@]([H])([C@]1([H])n2c([H])nc(c(N([H])[H])nc(n3c([H])c(C(N([H])C([H])([H])[H])=O)c([H])n3)n4)c24)O[H])O[H],-0.647591,1.15062,0.343169,TRUE
714,Tacrolimus,DB00864,approved; investigational,"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/h10,1
9,21,26,28-34,36-40,46-47,52H,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",InChIKey=QJJXYPPXXYFBGM-LFZNUXCKSA-N,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC,"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/h10,1
9,21,26,28-34,36-40,46-47,52H,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","C(/C([H])([H])[H])(\[C@@]1([H])OC(=O)[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C2([H])[H])N2C(=O)C(=O)[C@](O[H])(O[C@]3([H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])
\C(\C([H])([H])[H])=C([H])\[C@@]([H])(C([H])([H])C([H])=C([H])[H])C(=O)C([H])([H])[C@]([H])(O[H])[C@@]1([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]3([H])OC([H])([H])[H])=C([H])/[C@@]4(
[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(O[H])C([H])([H])C4([H])[H]",-0.666859,1.14967,0.342885,TRUE
279,Alprazolam,DB00404,approved; illicit; investigational,"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",InChIKey=VREFGVBLTWBCJP-UHFFFAOYSA-N,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12,"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",Clc(c([H])c1[H])c([H])c(C(c2c([H])c([H])c([H])c([H])c2[H])=NC([H])([H])c(nnc3C([H])([H])[H])n34)c14,-0.670096,1.14951,0.342837,TRUE
260,Triamterene,DB00384,approved,"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)",InChIKey=FNYLWPVRPXGIIP-UHFFFAOYSA-N,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1,"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)",n1c(c(N([H])[H])nc(N([H])[H])n2)c2nc(c1c3c([H])c([H])c([H])c([H])c3[H])N([H])[H],-0.675768,1.14923,0.342753,TRUE
90,Pyrimethamine,DB00205,approved,"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)",InChIKey=WKSAUQYGYAYLPV-UHFFFAOYSA-N,CCC1=C(C(N)=NC(N)=N1)C1=CC=C(Cl)C=C1,"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)",Clc(c([H])c([H])c1c(c(N([H])[H])nc(N([H])[H])n2)c2C([H])([H])C([H])([H])[H])c([H])c1[H],-0.675943,1.14922,0.342751,TRUE
1218,Everolimus,DB01590,approved,"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(5
8)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-/m0
/s1",InChIKey=HKVAMNSJSFKALM-CYUZEOOHSA-N,CO[C@@H]1C[C@H](C[C@H](C)C2CC(=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](C[C@H]3CC[C@H](C)[C@](O)(O3)C(=O)C(=O)N3CCCC[C@@H]3C(=O)O2)OC)CC[C@H]1OCCO,"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(5
8)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-/m0
/s1","C1(=O)O[C@]([H])(C([H])([H])C(=O)[C@]([H])(C([H])([H])[H])\C([H])=C(/C([H])([H])[H])\[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])\C([
H])=C([H])\C([H])=C([H])\C([H])=C(/C([H])([H])[H])\[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])[C@]2([H])C([H])([H])[H])O[C@]2(O[H])C(=O)C(N(C([H])([H])C([H])([H])C([H])([H]
)C3([H])[H])[C@@]13[H])=O)[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]4([H])C([H])([H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(OC([H])([H])C([H])([H])O[H])C([H])([H])C4([H])[H]",-0.690884,1.14848,0.34253,TRUE
290,Penicillin V,DB00417,approved,"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",InChIKey=BPLBGHOLXOTWMN-MBNYWOFBSA-N,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COC1=CC=CC=C1)C(O)=O,"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)/p-1/t11-,12+,14-/m1/s1",S1C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C(=O)[O-])N2[C@@]1([H])[C@@]([H])(C2=O)N([H])C(C([H])([H])Oc3c([H])c([H])c([H])c([H])c3[H])=O,-0.700936,1.14799,0.342382,TRUE
908,Mequitazine,DB01071,approved,"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",InChIKey=HOKDBMAJZXIPGC-UHFFFAOYSA-N,C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12,"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/p+2/t16-/m1/s1",S1c(c([H])c([H])c([H])c2[H])c2[N+]([H])(c3c1c([H])c([H])c([H])c3[H])C([H])([H])[C@@]([H])(C4([H])[H])[C@]([H])(C([H])([H])C([H])([H])[N@+]45[H])C([H])([H])C5([H])[H],-0.703216,1.14787,0.342348,TRUE
1336,Temsirolimus,DB06287,approved,"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)27-40-21-23-4
4(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",InChIKey=CBPNZQVSJQDFBE-FUXHJELOSA-N,"OCC(C)(CO)C(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@]2([H])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(C)\[C@@H](OC)C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=
O)O2)C[C@H]1OC","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)27-40-21-23-4
4(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","N12[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C(=O)O[C@@]([H])(C([H])([H])C(=O)[C@]([H])(C([H])([H])[H])\C([H])=C(/C([H])([H])[H])\[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])C(=O)[C@]([H])
(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])\C([H])=C([H])\C([H])=C([H])\C([H])=C(/C([H])([H])[H])\[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]3([H])C([H])([H])[
H])O[C@@]3(O[H])C(=O)C2=O)[C@]([H])(C([H])([H])[H])C([H])([H])[C@]4([H])C([H])([H])C([H])([H])[C@@]([H])(OC(=O)C(C([H])([H])[H])(C([H])([H])O[H])C([H])([H])O[H])[C@]([H])(OC([H])([H])[H])C4([H])[H]",-0.705585,1.14776,0.342313,TRUE
743,Rimexolone,DB00896,approved,"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",InChIKey=QTTRZHGPGKRAFB-PAIWTFDUSA-N,CCC(=O)[C@@]1(C)[C@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)C3[C@@H](O)C[C@]12C,"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","O([H])[C@@]([H])(C1([H])[H])[C@]([H])([C@]2(C([H])([H])[H])C(=C([H])C(C([H])=C2[H])=O)C([H])([H])C3([H])[H])[C@]3([H])[C@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]4(C(C([H])([H])C([H])([H])[H])
=O)C([H])([H])[H])[C@]14C([H])([H])[H]",-0.705846,1.14774,0.342309,TRUE
903,Cefditoren,DB01066,approved,"InChI=1S/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,13,17H,5H2,1-2H3,(H2,20,22)(H,23,26)(H,28,29)/b4-3-,24-12-/t13-,17-/
m1/s1",InChIKey=KMIPKYQIOVAHOP-YLGJWRNMSA-N,[H][C@]12SCC(\C=C/C3=C(C)N=CS3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O,"InChI=1S/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,13,17H,5H2,1-2H3,(H2,20,22)(H,23,26)(H,28,29)/p-1/b4-3-,24-12-/t13-,
17-/m1/s1",C(C1([H])[H])(\C([H])=C([H])/c2sc([H])nc2C([H])([H])[H])=C(C(=O)[O-])N(C(=O)[C@@]3([H])N([H])C(=O)\C(\c4nc(N([H])[H])sc4[H])=N/OC([H])([H])[H])[C@]3([H])S1,-0.713483,1.14737,0.342197,TRUE
897,Amoxicillin,DB01060,approved,"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",InChIKey=LSQZJLSUYDQPKJ-NJBDSQKTSA-N,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O,"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)/p-1/t9-,10-,11+,14-/m1/s1",S1C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C(=O)[O-])N2[C@@]1([H])[C@@]([H])(C2=O)N([H])C([C@@]([H])(c3c([H])c([H])c(c([H])c3[H])O[H])N([H])[H])=O,-0.715112,1.14728,0.342173,TRUE
1276,Flunarizine,DB04841,approved,"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+",InChIKey=SMANXXCATUTDDT-QPJJXVBHSA-N,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1,"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/p+1/b7-4+",Fc(c([H])c([H])c1C([H])(c2c([H])c([H])c(c([H])c2[H])F)[N+]3([H])C([H])([H])C([H])([H])N(C([H])([H])\C([H])=C([H])\c4c([H])c([H])c([H])c([H])c4[H])C([H])([H])C3([H])[H])c([H])c1[H],-0.719319,1.14708,0.342111,TRUE
399,Gadoversetamide,DB00538,approved; investigational,"InChI=1S/C20H37N5O10.Gd/c1-34-9-3-21-16(26)11-24(14-19(30)31)7-5-23(13-18(28)29)6-8-25(15-20(32)33)12-17(27)22-4-10-35-2;/h3-15H2,1-2H3,(H,21,26)(H,22,27)(H,28,29)(H,30,31)(H,32,33);/q;+3/p-3",InChIKey=HBEAOBRDTOXWRZ-UHFFFAOYSA-K,[Gd+3].COCCNC(=O)CN(CCN(CCN(CC([O-])=O)CC(=O)NCCOC)CC([O-])=O)CC([O-])=O,"InChI=1S/C20H37N5O10/c1-34-9-3-21-16(26)11-24(14-19(30)31)7-5-23(13-18(28)29)6-8-25(15-20(32)33)12-17(27)22-4-10-35-2/h3-15H2,1-2H3,(H,21,26)(H,22,27)(H,28,29)(H,30,31)(H,32,33)/p-3","[O-]C(C([H])([H])N(C([H])([H])C([H])([H])N(C([H])([H])C(=O)[O-])C([H])([H])C(N([H])C([H])([H])C([H])([H])OC([H])([H])[H])=O)C([H])([H])C([H])([H])N(C([H])([H])C(=O)[O-])C([H])([H])C(N([H])C([H])([H])C
([H])([H])OC([H])([H])[H])=O)=O",-0.72044,1.14702,0.342094,TRUE
768,Levosimendan,DB00922,approved; investigational,"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",InChIKey=WHXMKTBCFHIYNQ-SECBINFHSA-N,C[C@@H]1CC(=O)NN=C1C1=CC=C(NN=C(C#N)C#N)C=C1,"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)/p+1/t9-/m1/s1",O=C(C([H])([H])[C@@]([H])(C([H])([H])[H])C(c1c([H])c([H])c(c([H])c1[H])[N+]([H])([H])\N=C(/C#N)\C#N)=N2)N2[H],-0.743005,1.1459,0.341761,TRUE
582,Rocuronium,DB00728,approved,"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",InChIKey=YXRDKMPIGHSVRX-OOJCLDBCSA-N,[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)[C@H](C[C@]12C)N1CCOCC1)[N+]1(CC=C)CCCC1,"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","O(C(C([H])([H])[H])=O)[C@@]([H])([C@]([H])(C1([H])[H])[N+]2(C([H])([H])C([H])=C([H])[H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]([H])([C@]3(C([H])([
H])[H])[C@]([H])(C([H])([H])[C@@]([H])([C@]([H])(C3([H])[H])N(C([H])([H])C([H])([H])O4)C([H])([H])C4([H])[H])O[H])C([H])([H])C5([H])[H])[C@@]56[H])[C@@]16[H]",-0.743964,1.14586,0.341747,TRUE
692,Dobutamine,DB00841,approved,"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",InChIKey=JRWZLRBJNMZMFE-UHFFFAOYSA-N,CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1,"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/t13-/m1/s1",O([H])c(c(c([H])c([H])c1C([H])([H])C([H])([H])[N+]([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])c2c([H])c([H])c(c([H])c2[H])O[H])[O-])c1[H],-0.755499,1.14529,0.341576,TRUE
1262,Niflumic Acid,DB04552,approved,"InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)",InChIKey=JZFPYUNJRRFVQU-UHFFFAOYSA-N,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1,"InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)/p-1",FC(c(c([H])c([H])c([H])c1N([H])c2c(C(=O)[O-])c([H])c([H])c([H])n2)c1[H])(F)F,-0.758527,1.14514,0.341532,TRUE
433,Fenoprofen,DB00573,approved,"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)",InChIKey=RDJGLLICXDHJDY-UHFFFAOYSA-N,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1,"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)/p-1/t11-/m0/s1",O(c1c([H])c([H])c([H])c([H])c1[H])c(c([H])c([H])c([H])c2[C@@]([H])(C(=O)[O-])C([H])([H])[H])c2[H],-0.762652,1.14493,0.341471,TRUE
323,Clomocycline,DB00453,approved,"InChI=1S/C23H25ClN2O9/c1-22(34)8-6-9-16(26(2)3)18(30)14(21(33)25-7-27)20(32)23(9,35)19(31)12(8)17(29)13-11(28)5-4-10(24)15(13)22/h4-5,8-9,16,27-28,30-31,34-35H,6-7H2,1-3H3,(H,25,33)/t8-,9-,16-,22-,23-
/m0/s1",InChIKey=GJGDLRSSCNAKGL-KMVLDZISSA-N,[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(=O)NCO)=C(O)[C@H]2N(C)C)C(=O)C1=C(O)C=CC(Cl)=C1[C@@]3(C)O,"InChI=1S/C23H25ClN2O9/c1-22(34)8-6-9-16(26(2)3)18(30)14(21(33)25-7-27)20(32)23(9,35)19(31)12(8)17(29)13-11(28)5-4-10(24)15(13)22/h4-5,8-9,16,27-28,30-31,34-35H,6-7H2,1-3H3,(H,25,33)/p-1/t8-,9-,16-,22-
,23-/m0/s1","c1([H])c(Cl)c([C@](O[H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[C@@]([H])([C@]([H])([N+]([H])(C([H])([H])[H])C([H])([H])[H])C([O-])=C(C(=O)N([H])C([H])([H])O[H])C2=O)[C@@]23O[H])C(=C3O[H])C4=O)c4c([O-]
)c1[H]",-0.76841,1.14465,0.341386,TRUE
935,Pimozide,DB01100,approved,"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)",InChIKey=YVUQSNJEYSNKRX-UHFFFAOYSA-N,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1,"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)/p+1","Fc(c([H])c([H])c1C([H])(c2c([H])c([H])c(c([H])c2[H])F)C([H])([H])C([H])([H])C([H])([H])N3C([H])([H])C([H])([H])C([H])(C([H])([H])C3([H])[H])[N@@+]4([H])C(N([H])c(c([H])c([H])c([H])c5[H])c45)=O)c([H])c
1[H]",-0.777629,1.14419,0.341249,TRUE
898,Azlocillin,DB01061,approved,"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",InChIKey=JTWOMNBEOCYFNV-NFFDBFGFSA-N,[H][C@](NC(=O)N1CCNC1=O)(C(=O)N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H])C1=CC=CC=C1,"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)/p-1/t11-,12-,13
+,16-/m1/s1",c1([H])c([H])c([H])c(c([H])c1[H])[C@@]([H])(N([H])C(=O)N(C([H])([H])C([H])([H])N2[H])C2=O)C(=O)N([H])[C@@]3([H])[C@@]([H])(SC(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C(=O)[O-])N4C3=O,-0.780298,1.14406,0.34121,TRUE
202,Piperacillin,DB00319,approved,"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",InChIKey=IVBHGBMCVLDMKU-GXNBUGAJSA-N,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)C1=CC=CC=C1)C(O)=O,"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)/p-1/t13-
,14-,15+,20-/m1/s1","N1([C@]2([H])SC(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C(=O)[O-])C(=O)[C@@]2([H])N([H])C(=O)[C@]([H])(N([H])C(N3C(=O)C(=O)N(C([H])([H])C([H])([H])[H])C([H])([H])C3([H])[H])=O)c4c([H])c([H])c([H])c([
H])c4[H]",-0.787371,1.14371,0.341105,TRUE
139,Doxycycline,DB00254,approved; investigational,"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",InChIKey=JBIWCJUYHHGXTC-AKNGSSGZSA-N,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,"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",[C@@]1([H])([C@@]([H])(C(=C2C(=O)N([H])[H])[O-])[N+]([H])(C([H])([H])[H])C([H])([H])[H])[C@@](O[H])(C2=O)C(O[H])=C([C@@]3([C@]1([H])O[H])[H])C(=O)c(c4[C@]3([H])C([H])([H])[H])c(O[H])c([H])c([H])c4[H],-0.789221,1.14361,0.341078,TRUE
89,Dofetilide,DB00204,approved,"InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3",InChIKey=IXTMWRCNAAVVAI-UHFFFAOYSA-N,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1,"InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3/p+1",S(C([H])([H])[H])(N([H])c(c([H])c([H])c1C([H])([H])C([H])([H])[N@+]([H])(C([H])([H])[H])C([H])([H])C([H])([H])Oc2c([H])c([H])c(c([H])c2[H])N([H])S(C([H])([H])[H])(=O)=O)c([H])c1[H])(=O)=O,-0.792653,1.14344,0.341027,TRUE
1090,Telbivudine,DB01265,approved; investigational,"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",InChIKey=IQFYYKKMVGJFEH-CSMHCCOUSA-N,CC1=CN([C@@H]2C[C@@H](O)[C@H](CO)O2)C(=O)NC1=O,"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",O1[C@@]([H])(C([H])([H])O[H])[C@@]([H])(C([H])([H])[C@@]1([H])N2C(N([H])C(C(C([H])([H])[H])=C2[H])=O)=O)O[H],-0.795897,1.14328,0.340979,TRUE
983,Nefazodone,DB01149,approved; withdrawn,"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",InChIKey=VRBKIVRKKCLPHA-UHFFFAOYSA-N,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,"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","Clc(c([H])c([H])c([H])c1N(C([H])([H])C([H])([H])N2C([H])([H])C([H])([H])C([H])([H])N3C(N(C([H])([H])C([H])([H])Oc4c([H])c([H])c([H])c([H])c4[H])C(C([H])([H])C([H])([H])[H])=N3)=O)C([H])([H])C2([H])[H]
)c1[H]",-0.803797,1.14289,0.340863,TRUE
756,Paricalcitol,DB00910,approved; investigational,"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",InChIKey=BPKAHTKRCLCHEA-UBFJEZKGSA-N,[H]C1CC[C@]2(C)[C@]([H])(CC[C@@]2([H])\C1=C\C=C1C[C@@H](O)C[C@H](O)C1)[C@H](C)\C=C\[C@H](C)C(O)(C)C,"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","O([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])\C([H])=C([H])\[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]([H])(\C(=C([H])\C([H])=C(/C([H])([H])[C@]([H])(C([H])([
H])[C@]2([H])O[H])O[H])\C2([H])[H])\C([H])([H])C([H])([H])C3([H])[H])[C@@]13C([H])([H])[H]",-0.815428,1.14232,0.340691,TRUE
367,Tolmetin,DB00500,approved,"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)",InChIKey=UPSPUYADGBWSHF-UHFFFAOYSA-N,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1,"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)/p-1",O=C(c1c([H])c([H])c(C([H])([H])[H])c([H])c1[H])c(c([H])c([H])c2C([H])([H])C(=O)[O-])n2C([H])([H])[H],-0.818212,1.14218,0.34065,TRUE
1260,Flavin adenine dinucleotide,DB03147,approved,"InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9
,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1",InChIKey=VWWQXMAJTJZDQX-UYBVJOGSSA-N,CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC3=C1N=CN=C3N)C1=NC(=O)NC(=O)C1=N2,"InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9
,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/p-2/t14-,15+,16+,19-,20+,21+,26+/m0/s1","C([H])([H])([H])c1c(C([H])([H])[H])c([H])c2c(N=C(C(=N3)N2C([H])([H])[C@@]([H])([C@@]([H])([C@@]([H])(C([H])([H])OP(OP(OC([H])([H])[C@]4([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(n5c6c(c(N([H])[H])
nc([H])n6)nc5[H])O4)(=O)[O-])(=O)[O-])O[H])O[H])O[H])C(=O)N([H])C3=O)c1[H]",-0.825689,1.14181,0.340539,TRUE
1169,Cefacetrile,DB01414,approved,"InChI=1S/C13H13N3O6S/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21)/t9-,12-/m1/s1",InChIKey=RRYMAQUWDLIUPV-BXKDBHETSA-N,[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CC#N)C(O)=O,"InChI=1S/C13H13N3O6S/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21)/p-1/t9-,12-/m1/s1",S1C([H])([H])C(C([H])([H])OC(C([H])([H])[H])=O)=C(C(=O)[O-])N2[C@@]1([H])[C@@]([H])(C2=O)N([H])C(C([H])([H])C#N)=O,-0.832265,1.14148,0.340442,TRUE
461,Medroxyprogesterone Acetate,DB00603,approved; investigational,"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",InChIKey=PSGAAPLEWMOORI-PEINSRQWSA-N,[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C,"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","C1([H])([H])C([H])([H])[C@@](C(=O)C([H])([H])[H])(OC(=O)C([H])([H])[H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]([H])([C@]2(C([H])([H])[H])C([C@@]([H])(C([H])([H])[H])C3([H])[H])=C([H])C(=O)C([
H])([H])C2([H])[H])[C@@]34[H])[C@@]14[H]",-0.834134,1.14139,0.340414,TRUE
21,Adenosine monophosphate,DB00131,approved; nutraceutical,"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",InChIKey=UDMBCSSLTHHNCD-KQYNXXCUSA-N,NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1,"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)/p-1/t4-,6-,7-,10-/m1/s1",P(=O)(O[H])([O-])OC([H])([H])[C@]([H])([C@]([H])([C@]([H])([C@]1([H])n2c([H])nc(c(N([H])[H])nc([H])n3)c23)O[H])O[H])O1,-0.848578,1.14067,0.3402,TRUE
663,Phenylbutazone,DB00812,approved,"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",InChIKey=VYMDGNCVAMGZFE-UHFFFAOYSA-N,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1,"InChI=1S/C19H19N2O2/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/h4-13H,2-3,14H2,1H3/q-1",O=C([C-](C(N1c2c([H])c([H])c([H])c([H])c2[H])=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])N1c3c([H])c([H])c([H])c([H])c3[H],-0.851729,1.14052,0.340154,TRUE
727,Sirolimus,DB00877,approved; investigational,"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(63-1
0)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",InChIKey=QFJCIRLUMZQUOT-KLHQEZAJSA-N,"[H][C@@]1(C[C@H](C)[C@]2([H])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(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@
@H](C1)OC","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(63-1
0)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","C1([H])([H])C([H])([H])C([H])([H])C([H])([H])N(C(C([C@]2(O[H])O[C@@]([H])(C([H])([H])C([H])([H])[C@@]2([H])C([H])([H])[H])C([H])([H])[C@]([H])(OC([H])([H])[H])\C(=C([H])\C([H])=C([H])\C([H])=C([H])\[C
@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C(=O)[C@]([H])(OC([H])([H])[H])[C@]([H])(O[H])\C(\C([H])([H])[H])=C([H])\[C@@]([H])(C([H])([H])[H])C(C([H])([H])[C@@]([H])([C@@]([H])(C([H]
)([H])[H])C([H])([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]3([H])O[H])C([H])([H])[C@@]3([H])OC([H])([H])[H])OC4=O)=O)\C([H])([H])[H])=O)=O)[C@@]14[H]",-0.851985,1.1405,0.34015,TRUE
738,Granisetron,DB00889,approved; investigational,"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)",InChIKey=MFWNKCLOYSRHCJ-UHFFFAOYSA-N,CN1N=C(C(=O)NC2CC3CCCC(C2)N3C)C2=CC=CC=C12,"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)/p+1/t12-,13-,14+",O=C(c(c1c(c([H])c([H])c([H])c1[H])n2C([H])([H])[H])n2)N([H])[C@@]([H])(C([H])([H])[C@]([H])(C([H])([H])C([H])([H])C3([H])[H])[N@+]([H])(C([H])([H])[H])[C@]34[H])C4([H])[H],-0.854391,1.14038,0.340114,TRUE
1357,Artemether,DB06697,approved,"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",InChIKey=SXYIRMFQILZOAM-HVNFFKDJSA-N,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4,"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",[C@]1([C@]2([H])[C@@]([H])(C([H])([H])C3([H])[H])C([H])([H])[H])([C@]3([H])[C@]([H])([C@@]([H])(OC([H])([H])[H])O4)C([H])([H])[H])[C@@]4([H])O[C@@](C([H])([H])C2([H])[H])(OO1)C([H])([H])[H],-0.856511,1.14028,0.340083,TRUE
1405,Azidocillin,DB08795,approved,"InChI=1S/C16H17N5O4S/c1-16(2)11(15(24)25)21-13(23)10(14(21)26-16)18-12(22)9(19-20-17)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,22)(H,24,25)/t9-,10-,11+,14-/m1/s1",InChIKey=ODFHGIPNGIAMDK-NJBDSQKTSA-N,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N=[N+]=[N-])C1=CC=CC=C1)C(O)=O,"InChI=1S/C16H17N5O4S/c1-16(2)11(15(24)25)21-13(23)10(14(21)26-16)18-12(22)9(19-20-17)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,22)(H,24,25)/p-1/t9-,10-,11+,14-/m1/s1",c1([H])c([H])c([H])c([H])c([H])c1[C@@]([H])(N=[N+]=[N-])C(=O)N([H])[C@]([H])(C2=O)[C@@]([H])(SC(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C(=O)[O-])N23,-0.861232,1.14004,0.340013,TRUE
22,Alpha-Linolenic Acid,DB00132,approved; nutraceutical,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-",InChIKey=DTOSIQBPPRVQHS-PDBXOOCHSA-N,CC\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/p-1/b4-3-,7-6-,10-9-",[O-]C(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])/C([H])([H])\C([H])=C([H])/C([H])([H])\C([H])=C([H])/C([H])([H])C([H])([H])[H])=O,-0.881541,1.13904,0.339712,TRUE
366,Flutamide,DB00499,approved,"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)",InChIKey=MKXKFYHWDHIYRV-UHFFFAOYSA-N,CC(C)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F,"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)",FC(c(c(c([H])c([H])c1N([H])C(C([H])(C([H])([H])[H])C([H])([H])[H])=O)[N+](=O)[O-])c1[H])(F)F,-0.885549,1.13884,0.339653,TRUE
187,Ertapenem,DB00303,approved; investigational,"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",InChIKey=JUZNIMUFDBIJCM-ANEDZVCMSA-N,[H][C@]12[C@@H](C)C(S[C@]3([H])CN[C@@]([H])(C3)C(=O)NC3=CC=CC(=C3)C(O)=O)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O,"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)/p-1/t9-,10-,13
+,14+,15-,16-/m1/s1","C1(C([O-])=O)=C([C@]([H])(C([H])([H])[H])[C@]([H])([C@]([H])(C2=O)[C@@]([H])(C([H])([H])[H])O[H])N12)S[C@@]3([H])C([H])([H])[C@@]([H])(C(N([H])c4c([H])c(C(=O)[O-])c([H])c([H])c4[H])=O)[N+]([H])([H])C3
([H])[H]",-0.886328,1.1388,0.339642,TRUE
1338,SIMEPREVIR,DB06290,approved,"InChI=1/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/h8,10,13-1
4,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46)/b10-8-/t23-,24?,27+,28+,38+/s2",InChIKey=JTZZSQYMACOLNN-RCSAWCOCNA-N,[H][C@]12C[C@]1(NC(=O)[C@]1([H])CC(C[C@@]1([H])C(=O)N(C)CCCC\C=C/2)OC1=CC(=NC2=C(C)C(OC)=CC=C12)C1=NC(=CS1)C(C)C)C(=O)NS(=O)(=O)C1CC1,"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,(H2,41,42,44,46)/p-1/b10-8-/t23-,24-,27+,28+,38+/m0/s1","c1([H])c(c(O[C@@]([H])(C([H])([H])[C@@]([H])(C(N([H])[C@](C2([H])[H])([C@@]2([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])N(C([H])([H])[H])C3=O)C(=O)[N-]S(C4([H])C([H])([H])C4([H])[H
])(=O)=O)=O)[C@]35[H])C5([H])[H])c([H])c6c7sc([H])c(C([H])(C([H])([H])[H])C([H])([H])[H])n7)c(n6)c(C([H])([H])[H])c(OC([H])([H])[H])c1[H]",-0.8874,1.13875,0.339626,TRUE
1333,Udenafil,DB06267,approved; investigational,"InChI=1S/C25H36N6O4S/c1-5-8-20-22-23(31(4)29-20)25(32)28-24(27-22)19-16-18(10-11-21(19)35-15-6-2)36(33,34)26-13-12-17-9-7-14-30(17)3/h10-11,16-17,26H,5-9,12-15H2,1-4H3,(H,27,28,32)",InChIKey=IYFNEFQTYQPVOC-UHFFFAOYSA-N,CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC1CCCN1C)C1=NC(=O)C2=C(N1)C(CCC)=NN2C,"InChI=1S/C25H36N6O4S/c1-5-8-20-22-23(31(4)29-20)25(32)28-24(27-22)19-16-18(10-11-21(19)35-15-6-2)36(33,34)26-13-12-17-9-7-14-30(17)3/h10-11,16-17,26H,5-9,12-15H2,1-4H3,(H,27,28,32)/p+1/t17-/m1/s1","S(c1c([H])c([H])c(c(c(nc(c(c2c(C([H])([H])C([H])([H])C([H])([H])[H])n3)n3C([H])([H])[H])O[H])n2)c1[H])OC([H])([H])C([H])([H])C([H])([H])[H])(N([H])C([H])([H])C([H])([H])[C@@]4([H])C([H])([H])C([H])([H
])C([H])([H])[N@@+]4([H])C([H])([H])[H])(=O)=O",-0.900548,1.13809,0.339431,TRUE
742,Testolactone,DB00894,approved,"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",InChIKey=BPEWUONYVDABNZ-DZBHQSCQSA-N,[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)OC(=O)CC[C@@]21[H],"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",O1C(C([H])([H])C([H])([H])[C@]2([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@]3(C([H])([H])[H])C(=C([H])C(C([H])=C3[H])=O)C([H])([H])C4([H])[H])[C@]24[H])=O,-0.911887,1.13753,0.339263,TRUE
1155,Colchicine,DB01394,approved,"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)",InChIKey=IAKHMKGGTNLKSZ-UHFFFAOYSA-N,COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1C(CC2)NC(C)=O,"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-/m1/s1",C1([H])([H])c(c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c2OC([H])([H])[H])c2C(C(=C([H])C3=O)[C@]([H])(N([H])C(=O)C([H])([H])[H])C1([H])[H])=C([H])C([H])=C3OC([H])([H])[H],-0.917571,1.13725,0.339179,TRUE
792,Mezlocillin,DB00948,approved,"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-,1
4+,17-/m1/s1",InChIKey=YPBATNHYBCGSSN-VWPFQQQWSA-N,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)C1=CC=CC=C1)C(O)=O,"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)/p-1/t12-,1
3-,14+,17-/m1/s1","S1C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C(=O)[O-])N2[C@@]1([H])[C@@]([H])(C2=O)N([H])C([C@@]([H])(c3c([H])c([H])c([H])c([H])c3[H])N([H])C(N4C(N(C([H])([H])C4([H])[H])S(C([H])([H])[H])(=O)=O)=O)=O
)=O",-0.922474,1.137,0.339106,TRUE
29,Succinic acid,DB00139,approved; nutraceutical,"InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",InChIKey=KDYFGRWQOYBRFD-UHFFFAOYSA-N,OC(=O)CCC(O)=O,"InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-2",[O-]C(C([H])([H])C([H])([H])C(=O)[O-])=O,-0.927985,1.13673,0.339025,TRUE
109,Indinavir,DB00224,approved,"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,16-20,22-2
4H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1",InChIKey=CBVCZFGXHXORBI-PXQQMZJSSA-N,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,"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,16-20,22-2
4H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1","O([H])[C@@]([H])(C([H])([H])[C@@]([H])(C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C(N([H])[C@@]2([H])c3c(c([H])c([H])c([H])c3[H])C([H])([H])[C@@]2([H])O[H])=O)C([H])([H])N4C([H])([H])C([H])([H])N(C([H
])([H])c(c5[H])c([H])c([H])c([H])n5)C([H])([H])[C@@]4([H])C(N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])=O",-0.929327,1.13666,0.339005,TRUE
818,Telithromycin,DB00976,approved,"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)55-4
0/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",InChIKey=LJVAJPDWBABPEJ-RMNISARHSA-N,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]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCN3C=NC(=C3)C3=CC=CN=C3)C(=O)O[C@@]12C)OC,"InChI=1S/C43H64N5O10/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)55-4
0/h15-17,22-28,32-33,36-38,40,51H,12-14,18-21H2,1-11H3/q-1/p+1/t25-,26+,27+,28+,32+,33+,36-,37-,38-,40+,42-,43+/m1/s1","O1C(N(C([H])([H])C([H])([H])C([H])([H])C([H])([H])n2c([H])nc(c(c3[H])c([H])c([H])c([H])n3)c2[H])[C@]([H])([C@@]([H])(C([H])([H])[H])C([C@]([H])(C([H])([H])[H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H]
)([C@@]([H])(C([H])([H])[H])C([C-](C([H])([H])[H])C(=O)O4)=O)O[C@@]5([H])[C@@]([H])([C@]([H])(C([H])([H])[C@]([H])(C([H])([H])[H])O5)[N+]([H])(C([H])([H])[H])C([H])([H])[H])O[H])OC([H])([H])[H])=O)[C@
]1(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[H])=O",-0.929472,1.13666,0.339003,TRUE
437,Carbenicillin,DB00578,approved,"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",InChIKey=FPPNZSSZRUTDAP-UWFZAAFLSA-N,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(O)=O)C1=CC=CC=C1)C(O)=O,"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)/p-2/t9-,10-,11+,14-/m1/s1",S1C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C(=O)[O-])N2[C@@]1([H])[C@@]([H])(C2=O)N([H])C([C@]([H])(C(=O)[O-])c3c([H])c([H])c([H])c([H])c3[H])=O,-0.930091,1.13662,0.338993,TRUE
961,Econazole,DB01127,approved,"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",InChIKey=LEZWWPYKPKIXLL-UHFFFAOYSA-N,ClC1=CC=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1,"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/t18-/m1/s1",Clc1c([H])c(c([H])c([H])c1[C@@]([H])(C([H])([H])n2c([H])nc([H])c2[H])OC([H])([H])c3c([H])c([H])c(c([H])c3[H])Cl)Cl,-0.930198,1.13662,0.338992,TRUE
669,Propofol,DB00818,approved; investigational,"InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3",InChIKey=OLBCVFGFOZPWHH-UHFFFAOYSA-N,CC(C)C1=CC=CC(C(C)C)=C1O,"InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3",O([H])c1c(c([H])c([H])c([H])c1C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],-0.931025,1.13658,0.33898,TRUE
424,Methotrexate,DB00563,approved,"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",InChIKey=FBOZXECLQNJBKD-ZDUSSCGKSA-N,CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O,"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)/p-2/t13-/m
0/s1",[O-]C([C@]([H])(C([H])([H])C([H])([H])C(=O)[O-])N([H])C(c(c([H])c([H])c1N(C([H])([H])[H])C([H])([H])c2c([H])nc3c(c(N([H])[H])nc(N([H])[H])n3)n2)c([H])c1[H])=O)=O,-0.935005,1.13638,0.338921,TRUE
1118,Cefonicid,DB01328,approved,"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",InChIKey=DYAIAHUQIPBDIP-AXAPSJFSSA-N,[H][C@]12SCC(CSC3=NN=NN3CS(O)(=O)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)C1=CC=CC=C1)C(O)=O,"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)/p-2/t11-,13-,16
-/m1/s1",S1C([H])([H])C(C([H])([H])Sc(nn2)n(C([H])([H])S(=O)(=O)[O-])n2)=C(C([O-])=O)N(C(=O)[C@@]3([H])N([H])C(=O)[C@]([H])(O[H])c4c([H])c([H])c([H])c([H])c4[H])[C@]13[H],-0.978447,1.13422,0.338276,TRUE
303,Cefpiramide,DB00430,approved,"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",InChIKey=PWAUCHMQEXVFJR-PMAPCBKXSA-N,[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)C1=C(O)C=C(C)N=C1)C1=CC=C(O)C=C1)C(O)=O,"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)/p-1/t17-,18-,23-/m1/s1",N12[C@]([H])(SC([H])([H])C(C([H])([H])Sc3nnnn3C([H])([H])[H])=C1C([O-])=O)[C@]([H])(N([H])C(=O)[C@@]([H])(c4c([H])c([H])c(c([H])c4[H])O[H])N([H])C(=O)c5c([H])nc(C([H])([H])[H])c([H])c5O[H])C2=O,-0.980408,1.13412,0.338247,TRUE
634,Propantheline,DB00782,approved,"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",InChIKey=VVWYOYDLCMFIEM-UHFFFAOYSA-N,CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12)C(C)C,"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",O(C(C([H])(c1c(c([H])c([H])c([H])c1[H])O2)c3c2c([H])c([H])c([H])c3[H])=O)C([H])([H])C([H])([H])[N+](C([H])([H])[H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],-0.982217,1.13403,0.338221,TRUE
1227,Bacampicillin,DB01602,approved,"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",InChIKey=PFOLLRNADZZWEX-FFGRCDKISA-N,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(=O)OC(C)OC(=O)OCC,"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","S1C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C(=O)O[C@@]([H])(C([H])([H])[H])OC(=O)OC([H])([H])C([H])([H])[H])N2[C@@]1([H])[C@@]([H])(C2=O)N([H])C([C@@]([H])(c3c([H])c([H])c([H])c([H])c3[H])N([H])[H])
=O",-0.982534,1.13402,0.338216,TRUE
160,Amsacrine,DB00276,approved,"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)",InChIKey=XCPGHVQEEXUHNC-UHFFFAOYSA-N,COC1=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=CC(NS(C)(=O)=O)=C1,"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)/p+1",S(C([H])([H])[H])(N([H])c(c([H])c([H])c1N([H])c(c2c(c([H])c([H])c([H])c2[H])[n+]3[H])c4c3c([H])c([H])c([H])c4[H])c([H])c1OC([H])([H])[H])(=O)=O,-0.992517,1.13352,0.338068,TRUE
997,Cilostazol,DB01166,approved,"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)",InChIKey=RRGUKTPIGVIEKM-UHFFFAOYSA-N,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2,"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)",O(c(c([H])c([H])c1c2C([H])([H])C([H])([H])C(N1[H])=O)c2[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])c(nnn3)n3C4([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C4([H])[H],-0.994111,1.13344,0.338044,TRUE
979,Sulfoxone,DB01145,approved,"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)",InChIKey=NEDPPCHNEOMTJV-UHFFFAOYSA-N,OS(=O)CNC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NCS(O)=O)C=C1,"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)/p-2",S(c1c([H])c([H])c(c([H])c1[H])N([H])C([H])([H])S(=O)[O-])(c2c([H])c([H])c(c([H])c2[H])N([H])C([H])([H])S(=O)[O-])(=O)=O,-1.00305,1.133,0.337911,TRUE
278,Ceruletide,DB00403,approved,"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,6
4,75)(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",InChIKey=YRALAIOMGQZKOW-HYAOXDFASA-N,"[H][C@](NC(=O)[C@H](CC1=CC=C(OS(O)(=O)=O)C=C1)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)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)
C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O","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,6
4,75)(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)/p-3/t29-,36+,37+,38+,39+,40+,41+,42+,43+,49+/m1/s1","[C@@]1([H])(C([H])([H])C([H])([H])C(=O)N1[H])C(=O)N([H])[C@@]([H])(C([H])([H])C([H])([H])C(=O)N([H])[H])C(=O)N([H])[C@@]([H])(C([H])([H])C([O-])=O)C(=O)N([H])[C@@]([H])(C([H])([H])c2c([H])c([H])c(OS(=
O)(=O)[O-])c([H])c2[H])C(=O)N([H])[C@@]([H])([C@]([H])(O[H])C([H])([H])[H])C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(N([H])[C@]([H])(C(N([H])[H])=O)C([H])(
[H])c3c([H])c([H])c([H])c([H])c3[H])=O)C([H])([H])C(=O)[O-])C([H])([H])C([H])([H])SC([H])([H])[H])C([H])([H])c(c(c([H])c([H])c4[H])c(c4[H])n5[H])c5[H]",-1.00736,1.13278,0.337847,TRUE
815,Ezetimibe,DB00973,approved,"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",InChIKey=OLNTVTPDXPETLC-XPWALMASSA-N,O[C@@H](CC[C@@H]1[C@H](N(C1=O)C1=CC=C(F)C=C1)C1=CC=C(O)C=C1)C1=CC=C(F)C=C1,"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/p-1/t21-,22+,23-/m1/s1",Fc(c([H])c([H])c1N2C([C@]([H])(C([H])([H])C([H])([H])[C@@]([H])(c3c([H])c([H])c(c([H])c3[H])F)O[H])[C@@]2([H])c4c([H])c([H])c(c([H])c4[H])[O-])=O)c([H])c1[H],-1.01878,1.13221,0.337678,TRUE
1255,Calcipotriol,DB02300,approved,"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",InChIKey=LWQQLNNNIPYSNX-UROSTWAQSA-N,O[C@H](\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)C1CC1,"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","[C@]1([H])(O[H])C(=C([H])[H])\C(=C([H])/C([H])=C(\C2([H])[H])/[C@]([H])(C([H])([H])C([H])([H])[C@]3([H])[C@]([H])(C([H])([H])[H])\C([H])=C([H])\[C@]([H])(C4([H])C([H])([H])C4([H])[H])O[H])[C@]3(C([H])
([H])[H])C([H])([H])C2([H])[H])\C([H])([H])[C@@]([H])(O[H])C1([H])[H]",-1.03211,1.13155,0.33748,TRUE
1007,Cyclizine,DB01176,approved,"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",InChIKey=UVKZSORBKUEBAZ-UHFFFAOYSA-N,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,"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/p+1",N1(C([H])(c2c([H])c([H])c([H])c([H])c2[H])c3c([H])c([H])c([H])c([H])c3[H])C([H])([H])C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])C1([H])[H],-1.04599,1.13086,0.337274,TRUE
234,Aztreonam,DB00355,approved,"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",InChIKey=WZPBZJONDBGPKJ-VEHQQRBSSA-N,C[C@H]1[C@H](NC(=O)C(=N/OC(C)(C)C(=O)O)\C2=CSC([NH3+])=N2)C(=O)N1S([O-])(=O)=O,"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)/p-1/b17-8-/t5-,7-/m0/s1",[C@]1([H])(N([H])C(\C(=N/OC(C([H])([H])[H])(C([H])([H])[H])C([O-])=O)\c(nc([N+]([H])([H])[H])s2)c2[H])=O)C(=O)N(S(=O)(=O)[O-])[C@@]1([H])C([H])([H])[H],-1.04882,1.13072,0.337232,TRUE
984,Cefprozil,DB01150,approved,"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",InChIKey=WDLWHQDACQUCJR-ZAMMOSSLSA-N,[H][C@]12SCC(C=CC)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O,"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)/p-1/b3-2+/t12-,13-,17-/m1/s1",N12[C@]([H])(SC([H])([H])C(\C([H])=C([H])\C([H])([H])[H])=C1C([O-])=O)[C@]([H])(N([H])C(=O)[C@@]([H])(c3c([H])c([H])c(O[H])c([H])c3[H])N([H])[H])C2=O,-1.05123,1.1306,0.337196,TRUE
1220,Cinolazepam,DB01594,approved,"InChI=1S/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-7,10,17,24H,3,9H2",InChIKey=XAXMYHMKTCNRRZ-UHFFFAOYSA-N,OC1N=C(C2=CC=CC=C2F)C2=C(C=CC(Cl)=C2)N(CCC#N)C1=O,"InChI=1S/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-7,10,17,24H,3,9H2/t17-/m1/s1",Clc(c([H])c1[H])c([H])c(C(c2c([H])c([H])c([H])c([H])c2F)=N[C@@]([H])(C(N3C([H])([H])C([H])([H])C#N)=O)O[H])c13,-1.05377,1.13047,0.337158,TRUE
1213,Sulfamethazine,DB01582,approved,"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)",InChIKey=ASWVTGNCAZCNNR-UHFFFAOYSA-N,CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1,"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)",S(c1c([H])c([H])c(c([H])c1[H])N([H])[H])(N([H])c2nc(C([H])([H])[H])c([H])c(C([H])([H])[H])n2)(=O)=O,-1.05596,1.13036,0.337126,TRUE
137,Phenytoin,DB00252,approved,"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)",InChIKey=CXOFVDLJLONNDW-UHFFFAOYSA-N,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,"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)",O=C(C1(c2c([H])c([H])c([H])c([H])c2[H])c3c([H])c([H])c([H])c([H])c3[H])N([H])C(N1[H])=O,-1.06152,1.13009,0.337043,TRUE
613,Tetracycline,DB00759,approved,"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",InChIKey=OFVLGDICTFRJMM-WESIUVDSSA-N,[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C)C(=O)C1=C(O)C=CC=C1[C@@]3(C)O,"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",c1([C@](O[H])(C([H])([H])[H])[C@@](C2=C(O[H])[C@](O[H])(C(=O)C(C(=O)N([H])[H])=C([O-])[C@@]3([H])[N+]([H])(C([H])([H])[H])C([H])([H])[H])[C@]34[H])([H])C4([H])[H])c(C2=O)c(O[H])c([H])c([H])c1[H],-1.06666,1.12983,0.336967,TRUE
360,Cefotaxime,DB00493,approved,"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",InChIKey=GPRBEKHLDVQUJE-QSWIMTSFSA-N,[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O,"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)/p-1/b20-9-/t10-,14-/m1/s1",[C@@]1([H])(SC([H])([H])C(C([H])([H])OC(=O)C([H])([H])[H])=C2C(=O)[O-])N2C(=O)[C@@]1([H])N([H])C(\C(=N/OC([H])([H])[H])\c3nc(N([H])[H])sc3[H])=O,-1.06817,1.12976,0.336945,TRUE
1452,Ponatinib,DB08901,approved,"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)",InChIKey=PHXJVRSECIGDHY-UHFFFAOYSA-N,CN1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1,"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)/p+1",N1(C([H])([H])c2c([H])c([H])c(N([H])C(=O)c3c([H])c([H])c(C([H])([H])[H])c(C#Cc4n(nc([H])c([H])c5[H])c5[n+]([H])c4[H])c3[H])c([H])c2C(F)(F)F)C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H],-1.07077,1.12963,0.336906,TRUE
1265,Thiotepa,DB04572,approved,"InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2",InChIKey=FOCVUCIESVLUNU-UHFFFAOYSA-N,S=P(N1CC1)(N1CC1)N1CC1,"InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2",P(N1C([H])([H])C1([H])[H])(N2C([H])([H])C2([H])[H])(N3C([H])([H])C3([H])[H])=S,-1.07244,1.12954,0.336881,TRUE
1257,Terlipressin,DB02638,approved; investigational,"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",InChIKey=BENFXAYNYRLAIU-QSVFAHTRSA-N,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](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,"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)/p+2/t31-,32-,33-,34-,35-,36-,37-,38-/m0/s1","S1C([H])([H])[C@@]([H])(C(N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(N([H])[C@]([H])(C(N([H])C([H])([H])C(N([H])[H])=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+]([H])([H])[H])=O)=O)N([H]
)C([C@]([H])(C([H])([H])C(N([H])[H])=O)N([H])C([C@]([H])(C([H])([H])C([H])([H])C(N([H])[H])=O)N([H])C([C@]([H])(C([H])([H])c3c([H])c([H])c([H])c([H])c3[H])N([H])C([C@]([H])(C([H])([H])c4c([H])c([H])c(
c([H])c4[H])O[H])N([H])C([C@]([H])(C([H])([H])S1)N([H])C(C([H])([H])N([H])C(C([H])([H])N([H])C(C([H])([H])[N+]([H])([H])[H])=O)=O)=O)=O)=O)=O)=O)=O",-1.07667,1.12933,0.336818,TRUE
1112,Fosphenytoin,DB01320,approved,"InChI=1S/C16H15N2O6P/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)",InChIKey=XWLUWCNOOVRFPX-UHFFFAOYSA-N,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,"InChI=1S/C16H15N2O6P/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)/p-2",P(=O)([O-])([O-])OC([H])([H])N(C(N1[H])=O)C(C1(c2c([H])c([H])c([H])c([H])c2[H])c3c([H])c([H])c([H])c([H])c3[H])=O,-1.08032,1.12915,0.336764,TRUE
1070,Chloroxine,DB01243,approved,"InChI=1S/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H",InChIKey=WDFKMLRRRCGAKS-UHFFFAOYSA-N,OC1=C(Cl)C=C(Cl)C2=C1N=CC=C2,"InChI=1S/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H",Clc1c([H])c(c(c2c1c([H])c([H])c([H])n2)O[H])Cl,-1.08323,1.12901,0.336721,TRUE
937,Arbutamine,DB01102,approved,"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",InChIKey=IIRWWTKISYTTBL-SFHVURJKSA-N,O[C@@H](CNCCCCC1=CC=C(O)C=C1)C1=CC(O)=C(O)C=C1,"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",O([H])[C@]([H])(c1c([H])c([H])c(c(c1[H])O[H])[O-])C([H])([H])[N+]([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])c2c([H])c([H])c(c([H])c2[H])O[H],-1.08532,1.1289,0.33669,TRUE
885,Lubiprostone,DB01046,approved; investigational,"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+/m0/s1",InChIKey=WGFOBBZOWHGYQH-DKYLXPRQSA-N,[H][C@@]12CC(=O)[C@@H](CCCCCCC(O)=O)[C@@]1([H])CC[C@@](O)(O2)C(F)(F)CCCC,"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)/p-1/t14-,15+,17+,20+/m0/s1","FC(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])([C@](C([H])([H])C([H])([H])[C@@]1([H])[C@@]2([H])C([H])([H])C([C@@]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)[O-]
)=O)(O[H])O2)F",-1.09085,1.12863,0.336608,TRUE
535,Thioridazine,DB00679,approved,"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",InChIKey=KLBQZWRITKRQQV-UHFFFAOYSA-N,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,"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/p+2/t16-/m1/s1",S1c(c([H])c([H])c([H])c2[H])c2[N@@+]([H])(c3c1c([H])c([H])c(c3[H])SC([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N@+]4([H])C([H])([H])[H],-1.11091,1.12763,0.336309,TRUE
9,S-Adenosylmethionine,DB00118,approved; nutraceutical,"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)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1",InChIKey=MEFKEPWMEQBLKI-AIRLBKTGSA-O,C[S+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12,"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)/p+1/t7-,8+,10+,11+,14+,27+/m0/s1",[S+](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]([H])(C(=O)[O-])[N+]([H])([H])[H])C([H])([H])[C@]1([H])[C@]([H])([C@]([H])([C@]([H])(n2c([H])nc(c(N([H])[H])nc([H])n3)c23)O1)O[H])O[H],-1.12148,1.1271,0.336152,TRUE
907,Dihydrotachysterol,DB01070,approved,"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",InChIKey=ILYCWAKSDCYMBB-OPCMSESCSA-N,CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)CC[C@@H]1C,"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","C1([H])([H])C([H])([H])C([H])([H])\C(=C([H])/C([H])=C(/[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])O[H])\C2([H])[H])\[C@]([H])(C([H])([H])C([H])([H])[C@]3([H])[C@@]([H])(\C([H])=C([H])\[
C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]13C([H])([H])[H]",-1.12533,1.12691,0.336095,TRUE
572,Adefovir Dipivoxil,DB00718,approved; investigational,"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)",InChIKey=WOZSCQDILHKSGG-UHFFFAOYSA-N,CC(C)(C)C(=O)OCOP(=O)(COCCN1C=NC2=C(N)N=CN=C12)OCOC(=O)C(C)(C)C,"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)","P(C([H])([H])OC([H])([H])C([H])([H])n1c([H])nc(c(N([H])[H])nc([H])n2)c12)(=O)(OC([H])([H])OC(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])=O)OC([H])([H])OC(C(C([H])([H])[H])(C([H])([H])[H])C([H])([
H])[H])=O",-1.12753,1.1268,0.336062,TRUE
1229,Pivampicillin,DB01604,approved,"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",InChIKey=ZEMIJUDPLILVNQ-ZXFNITATSA-N,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(=O)OCOC(=O)C(C)(C)C,"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","S1C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C(=O)OC([H])([H])OC(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])=O)N2[C@@]1([H])[C@@]([H])(C2=O)N([H])C([C@@]([H])(c3c([H])c([H])c([H])c([H])c3[H])N([H
])[H])=O",-1.12923,1.12671,0.336037,TRUE
333,Ketorolac,DB00465,approved,"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)",InChIKey=OZWKMVRBQXNZKK-UHFFFAOYSA-N,OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1,"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)/p-1/t11-/m0/s1",[O-]C([C@]([H])(c(c([H])c([H])c1C(c2c([H])c([H])c([H])c([H])c2[H])=O)n13)C([H])([H])C3([H])[H])=O,-1.13843,1.12625,0.3359,TRUE
124,Oxiconazole,DB00239,approved,"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-",InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N,ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1,"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-",Clc1c([H])c(c([H])c([H])c1\C(\C([H])([H])n2c([H])nc([H])c2[H])=N/OC([H])([H])c3c([H])c([H])c(c([H])c3Cl)Cl)Cl,-1.14718,1.12582,0.33577,TRUE
941,Levocabastine,DB01106,approved,"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",InChIKey=ZCGOMHNNNFPNMX-YHYDXASRSA-N,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)C1CCC(CC1)(C#N)C1=CC=C(F)C=C1,"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","Fc(c([H])c([H])c1[C@](C#N)(C([H])([H])C([H])([H])[C@]2([H])[N@@+]3([H])C([H])([H])C([H])([H])[C@](C(=O)[O-])(c4c([H])c([H])c([H])c([H])c4[H])[C@]([H])(C([H])([H])[H])C3([H])[H])C([H])([H])C2([H])[H])c
([H])c1[H]",-1.14989,1.12568,0.33573,TRUE
798,Dirithromycin,DB00954,approved,"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/h
22-37,39,43,45-46,48-49H,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",InChIKey=WLOHNSSYAXHWNR-PBIGORBISA-N,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]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)O[C@@H]([C@@H]2C)[C@]1(C)O,"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/h
22-37,39,43,45-46,48-49H,15-21H2,1-14H3/p+2/t22-,23-,24-,25-,26-,27+,28+,29-,30-,31+,32+,33-,34-,35+,36-,37+,39+,40-,41-,42-/m1/s1","O1[C@]([H])(C([H])([H])OC([H])([H])C([H])([H])OC([H])([H])[H])[N+]([H])([H])[C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])[C@]([H])([C@@]([H])
(C([H])([H])[H])C(=O)O2)O[C@@]3([H])C([H])([H])[C@](C([H])([H])[H])([C@]([H])([C@]([H])(C([H])([H])[H])O3)O[H])OC([H])([H])[H])O[C@@]4([H])[C@@]([H])([C@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])O4)
[N+]([H])(C([H])([H])[H])C([H])([H])[H])O[H])O[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])[C@@](C([H])([H])[H])([C@@]2([H])C([H])([H])C([H])([H])[H])O[H]",-1.15937,1.12521,0.335589,TRUE
1128,Cilazapril,DB01340,approved,"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",InChIKey=HHHKFGXWKKUNCY-FHWLQOOXSA-N,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O,"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)/p-1/t17-,18-,19-/m0/s1","O=C([C@]([H])(C([H])([H])C([H])([H])C1([H])[H])N([H])[C@]([H])(C(=O)OC([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])N([C@]([H])(C(=O)[O-])C([H])([H])C([H])([H])C3([H])
[H])N13",-1.16041,1.12516,0.335573,TRUE
1067,Epoprostenol,DB01240,approved,"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",InChIKey=KAQKFAOMNZTLHT-OZUDYXHBSA-N,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])CC(O2)=CCCCC(O)=O,"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)/p-1/b11-10+,15-8?/t14-,16+,17+,18+,19-/m0/s1","O1C(=C([H])C([H])([H])C([H])([H])C([H])([H])C(=O)[O-])C([H])([H])[C@@]2([H])[C@]1([H])C([H])([H])[C@]([H])([C@]2([H])\C([H])=C([H])\[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
)O[H])O[H]",-1.16222,1.12507,0.335546,TRUE
85,Erythromycin,DB00199,approved,"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/h18-26,28-32,34,40-42,44-4
5H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1",InChIKey=ULGZDMOVFRHVEP-RWJQBGPGSA-N,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]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,"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/h18-26,28-32,34,40-42,44-4
5H,14-17H2,1-13H3/p+1/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1","O([C@@]1([H])[C@@]([H])([C@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])O1)[N+]([H])(C([H])([H])[H])C([H])([H])[H])O[H])[C@@]([H])([C@@](C([H])([H])[H])(C([H])([H])[C@@]([H])(C([H])([H])[H])C([C@]([H])
(C([H])([H])[H])[C@]([H])([C@@](C([H])([H])[H])([C@@]2([H])C([H])([H])C([H])([H])[H])O[H])O[H])=O)O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])([C@@]([H])(C([H])([H])[H])C(=O)O2)O[C@@]3([H])C([H])([H])[C@
](C([H])([H])[H])([C@]([H])([C@]([H])(C([H])([H])[H])O3)O[H])OC([H])([H])[H]",-1.16791,1.12478,0.335462,TRUE
1425,Spinosad,DB08823,approved; experimental; investigational,"InChI=1S/C42H67NO9/c1-10-27-12-11-13-35(52-38-17-16-34(43(5)6)25(4)49-38)24(3)39(45)33-21-31-29(32(33)22-37(44)51-27)15-14-26-19-28(20-30(26)31)50-36-18-23(2)40(46-7)42(48-9)41(36)47-8/h14-15,21,23-32
,34-36,38,40-42H,10-13,16-20,22H2,1-9H3/t23-,24-,25-,26-,27+,28-,29-,30-,31-,32+,34+,35+,36-,38+,40+,41+,42-/m1/s1",InChIKey=SRYYCRXKYKWXDQ-PTGKCMAJSA-N,CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@@H]1C[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC,"InChI=1S/C42H67NO9/c1-10-27-12-11-13-35(52-38-17-16-34(43(5)6)25(4)49-38)24(3)39(45)33-21-31-29(32(33)22-37(44)51-27)15-14-26-19-28(20-30(26)31)50-36-18-23(2)40(46-7)42(48-9)41(36)47-8/h14-15,21,23-32
,34-36,38,40-42H,10-13,16-20,22H2,1-9H3/p+1/t23-,24-,25-,26-,27+,28-,29-,30-,31-,32+,34+,35+,36-,38+,40+,41+,42-/m1/s1","[C@@]1([H])([N+]([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])C([H])([H])[H])OC(C([H])([H])[C@]([H])(C(C(=O)[C@]
2([H])C([H])([H])[H])=C3[H])[C@@]([H])([C@@]34[H])C([H])=C([H])[C@@]5([H])[C@@]4([H])C([H])([H])[C@]([H])(O[C@@]([H])([C@]([H])(OC([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@
]6([H])C([H])([H])[H])C6([H])[H])C5([H])[H])=O)O[C@]1([H])C([H])([H])[H]",-1.16839,1.12476,0.335454,TRUE
863,Phylloquinone,DB01022,approved,"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",InChIKey=MBWXNTAXLNYFJB-NKFFZRIASA-N,CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)C2=C(C=CC=C2)C1=O,"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","c1(c([H])c([H])c([H])c2[H])c2C(C(=C(C([H])([H])[H])C1=O)C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H]
)([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])=O",-1.17358,1.1245,0.335377,TRUE
237,Mefloquine,DB00358,approved,"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",InChIKey=XEEQGYMUWCZPDN-UHFFFAOYSA-N,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F,"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/p+1/t12-,15+/m1/s1",FC(c(c([H])c(c1c2c(C(F)(F)F)c([H])c([H])c1[H])[C@@]([H])([C@@]3([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+]3([H])[H])O[H])n2)(F)F,-1.17379,1.12449,0.335374,TRUE
1133,Tasosartan,DB01349,approved,"InChI=1S/C23H21N7O/c1-14-18-11-12-21(31)30(23(18)25-15(2)24-14)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)22-26-28-29-27-22/h3-10H,11-13H2,1-2H3,(H,26,27,28,29)",InChIKey=ADXGNEYLLLSOAR-UHFFFAOYSA-N,CC1=NC(C)=C2CCC(=O)N(CC3=CC=C(C=C3)C3=CC=CC=C3C3=NNN=N3)C2=N1,"InChI=1S/C23H21N7O/c1-14-18-11-12-21(31)30(23(18)25-15(2)24-14)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)22-26-28-29-27-22/h3-10H,11-13H2,1-2H3,(H,26,27,28,29)",O=C(C([H])([H])C([H])([H])c(c(C([H])([H])[H])nc(C([H])([H])[H])n1)c12)N2C([H])([H])c3c([H])c([H])c(c4c([H])c([H])c([H])c([H])c4c(nnn5[H])n5)c([H])c3[H],-1.17399,1.12448,0.335371,TRUE
848,Tioconazole,DB01007,approved,"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",InChIKey=QXHHHPZILQDDPS-UHFFFAOYSA-N,ClC1=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=CS1,"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/t15-/m1/s1",Clc1c([H])c(c([H])c([H])c1[C@@]([H])(C([H])([H])n2c([H])nc([H])c2[H])OC([H])([H])c(c3Cl)c([H])c([H])s3)Cl,-1.17843,1.12426,0.335305,TRUE
430,Vinblastine,DB00570,approved,"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(3
8,55)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+/m1/s1",InChIKey=JXLYSJRDGCGARV-XQKSVPLYSA-N,[H][C@@]12N(C)C3=C(C=C(C(OC)=C3)[C@]3(C[C@@H]4CN(C[C@](O)(CC)C4)CCC4=C3NC3=CC=CC=C43)C(=O)OC)[C@@]11CCN3CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]2(O)C(=O)OC)[C@@]13[H],"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(3
8,55)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+/m1/s1","c1([H])c2c([C@](C([H])([H])C3([H])[H])([C@@]([H])(N3C([H])([H])C([H])=C4[H])[C@]4(C([H])([H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]5(C(OC([H])([H])[H])=O)O[H])[C@@]5([H])N2C([H])([H])[H]
)c([H])c([C@@]6(C(=O)OC([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])N7C([H])([H])C([H])([H])c(c(c(n8[H])c9[H])c([H])c([H])c9[H])c68)C([H])([H])[C@](C([H])([H])C([H])([H])[H])(O[H])C7([H])[H])c1OC([H]
)([H])[H]",-1.18338,1.12401,0.335231,TRUE
373,Triflupromazine,DB00508,approved,"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",InChIKey=XSCGXQMFQXDFCW-UHFFFAOYSA-N,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,"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/p+1",S1c(c([H])c([H])c([H])c2[H])c2N(c3c1c([H])c([H])c(C(F)(F)F)c3[H])C([H])([H])C([H])([H])C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])[H],-1.20404,1.12298,0.334924,TRUE
281,Gentian Violet,DB00406,approved,"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",InChIKey=LGLFFNDHMLKUMI-UHFFFAOYSA-N,CN(C)C1=CC=C(C=C1)C(C1=CC=C(C=C1)N(C)C)=C1C=CC(C=C1)=[N+](C)C,"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",N(C([H])([H])[H])(C([H])([H])[H])c(c([H])c([H])c1\C(=C/2\C([H])=C([H])\C(\C([H])=C2[H])=[N+](/C([H])([H])[H])\C([H])([H])[H])\c3c([H])c([H])c(c([H])c3[H])N(C([H])([H])[H])C([H])([H])[H])c([H])c1[H],-1.2442,1.12097,0.334325,TRUE
155,Diatrizoate,DB00271,approved,"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)",InChIKey=YVPYQUNUQOZFHG-UHFFFAOYSA-N,CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I,"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)/p-1",Ic1c(c(c(C(=O)[O-])c(c1N([H])C(C([H])([H])[H])=O)I)I)N([H])C(C([H])([H])[H])=O,-1.25095,1.12064,0.334225,TRUE
668,Rosoxacin,DB00817,approved,"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)",InChIKey=XBPZXDSZHPDXQU-UHFFFAOYSA-N,CCN1C=C(C(O)=O)C(=O)C2=C1C=C(C=C2)C1=CC=NC=C1,"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)/p-1",O=C(C(C(=O)[O-])=C([H])N1C([H])([H])C([H])([H])[H])c(c([H])c([H])c(c(c([H])c([H])n2)c([H])c2[H])c3[H])c13,-1.25944,1.12021,0.334098,TRUE
550,Daunorubicin,DB00694,approved,"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",InChIKey=STQGQHZAVUOBTE-VGBVRHCVSA-N,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)=O)C(O)=C1C2=O,"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/p+1/t10-,14
-,16-,17-,22+,27-/m0/s1","O([C@@]1([H])C([H])([H])[C@@]([H])([C@@]([H])([C@]([H])(C([H])([H])[H])O1)O[H])[N+]([H])([H])[H])[C@]2([H])c3c(c(c(C(c(c([H])c([H])c([H])c4OC([H])([H])[H])c4C5=O)=O)c5c3O[H])O[H])C([H])([H])[C@@](C(C(
[H])([H])[H])=O)(C2([H])[H])O[H]",-1.26554,1.11991,0.334007,TRUE
858,Minocycline,DB01017,approved; investigational,"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",InChIKey=DYKFCLLONBREIL-KVUCHLLUSA-N,[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2,"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/h5-6,9,11,17,27-29,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1","c1(N(C([H])([H])[H])C([H])([H])[H])c2c(C(O[H])=C(C(=O)[C@](O[H])(C(=O)C(C(N([H])[H])=O)=C([O-])[C@@]3([H])[N+]([H])(C([H])([H])[H])C([H])([H])[H])[C@@]3([H])C4([H])[H])[C@@]4([H])C2([H])[H])c(O[H])c([
H])c1[H]",-1.26855,1.11976,0.333963,TRUE
1300,Ingenol Mebutate,DB05013,approved,"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",InChIKey=VDJHFHXMUKFKET-WDUFCVPESA-N,OCC1=C[C@]2([H])C(=O)[C@]3(C=C(C)[C@H](OC(=O)C(\C)=C/C)[C@@]3(O)[C@@H]1O)[C@H](C)C[C@@]1([H])C(C)(C)[C@@]21[H],"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","O([H])[C@]([C@]([H])(C(C([H])([H])[H])=C1[H])OC(\C(=C([H])/C([H])([H])[H])\C([H])([H])[H])=O)([C@@]([H])(C(C([H])([H])O[H])=C2[H])O[H])[C@]1(C([C@@]23[H])=O)[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([
H])(C4(C([H])([H])[H])C([H])([H])[H])[C@]34[H]",-1.27303,1.11953,0.333896,TRUE
458,Monobenzone,DB00600,approved,"InChI=1S/C13H12O2/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,14H,10H2",InChIKey=VYQNWZOUAUKGHI-UHFFFAOYSA-N,OC1=CC=C(OCC2=CC=CC=C2)C=C1,"InChI=1S/C13H12O2/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,14H,10H2",O(c1c([H])c([H])c(c([H])c1[H])O[H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H],-1.27717,1.11933,0.333834,TRUE
193,Vindesine,DB00309,approved,"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",InChIKey=HHJUWIANJFBDHT-KOTLKJBCSA-N,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC,"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","O([H])[C@]1(C(N([H])[H])=O)[C@@]([H])([C@@](C([H])=C([H])C2([H])[H])(C([H])([H])C([H])([H])[H])[C@@]([H])([C@](c3c(c([H])c(c([C@](C(=O)OC([H])([H])[H])(c4c(c5c(c([H])c([H])c([H])c5[H])n4[H])C([H])([H]
)C6([H])[H])C([H])([H])[C@]([H])(C([H])([H])N67)C([H])([H])[C@@](C([H])([H])C([H])([H])[H])(C7([H])[H])O[H])c3[H])OC([H])([H])[H])N8C([H])([H])[H])(C([H])([H])C9([H])[H])[C@]18[H])N29)O[H]",-1.28049,1.11916,0.333785,TRUE
574,Clodronate,DB00720,approved; investigational,"InChI=1S/CH4Cl2O6P2/c2-1(3,10(4,5)6)11(7,8)9/h(H2,4,5,6)(H2,7,8,9)",InChIKey=ACSIXWWBWUQEHA-UHFFFAOYSA-N,OP(O)(=O)C(Cl)(Cl)P(O)(O)=O,"InChI=1S/CH4Cl2O6P2/c2-1(3,10(4,5)6)11(7,8)9/h(H2,4,5,6)(H2,7,8,9)/p-4",ClC(P(=O)([O-])[O-])(P(=O)([O-])[O-])Cl,-1.30318,1.11803,0.333446,TRUE
758,Repaglinide,DB00912,approved; investigational,"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",InChIKey=FAEKWTJYAYMJKF-QHCPKHFHSA-N,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O,"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","O=C(C([H])([H])c1c([H])c([H])c(C(=O)[O-])c(c1[H])OC([H])([H])C([H])([H])[H])N([H])[C@@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])c2c([H])c([H])c([H])c([H])c2[N+]3([H])C([H])([H])C([H])([H]
)C([H])([H])C([H])([H])C3([H])[H]",-1.31864,1.11725,0.333215,TRUE
1217,Quazepam,DB01589,approved; illicit,"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",InChIKey=IKMPWMZBZSAONZ-UHFFFAOYSA-N,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2,"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",Clc(c([H])c1[H])c([H])c(C(c2c([H])c([H])c([H])c([H])c2F)=NC([H])([H])C(N3C([H])([H])C(F)(F)F)=S)c13,-1.32094,1.11714,0.333181,TRUE
1046,Estazolam,DB01215,approved; illicit,"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",InChIKey=CDCHDCWJMGXXRH-UHFFFAOYSA-N,ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1,"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",Clc(c([H])c1[H])c([H])c(C(c2c([H])c([H])c([H])c([H])c2[H])=NC([H])([H])c(nnc3[H])n34)c14,-1.3355,1.11641,0.332964,TRUE
157,Topiramate,DB00273,approved,"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",InChIKey=KJADKKWYZYXHBB-XBWDGYHZSA-N,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2,"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",S(N([H])[H])(=O)(=O)OC([H])([H])[C@@]1([C@]2([H])[C@@]3([H])[C@@]([H])(C([H])([H])O1)OC(C([H])([H])[H])(C([H])([H])[H])O3)OC(C([H])([H])[H])(C([H])([H])[H])O2,-1.3443,1.11597,0.332833,TRUE
763,Dinoprostone,DB00917,approved,"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",InChIKey=XEYBRNLFEZDVAW-ARSRFYASSA-N,CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O,"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)/p-1/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1","O([H])[C@]([H])(C([H])([H])C([C@]1([H])C([H])([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C(=O)[O-])=O)[C@]1([H])\C([H])=C([H])\[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H]
)[H])O[H]",-1.35323,1.11552,0.332699,TRUE
812,Alosetron,DB00969,approved; withdrawn,"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)",InChIKey=JSWZEAMFRNKZNL-UHFFFAOYSA-N,CN1C2=C(C3=CC=CC=C13)C(=O)N(CC1=C(C)NC=N1)CC2,"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)/p+1",O=C(c(c1c(c([H])c([H])c([H])c1[H])n2C([H])([H])[H])c2C([H])([H])C3([H])[H])N3C([H])([H])c4c(C([H])([H])[H])n([H])c([H])[n+]4[H],-1.38482,1.11394,0.332227,TRUE
603,Etodolac,DB00749,approved; investigational,"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)",InChIKey=NNYBQONXHNTVIJ-UHFFFAOYSA-N,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1,"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)/p-1/t17-/m1/s1",O1C([H])([H])C([H])([H])c(c2c(c(c([H])c([H])c2[H])C([H])([H])C([H])([H])[H])n3[H])c3[C@]1(C([H])([H])C(=O)[O-])C([H])([H])C([H])([H])[H],-1.38721,1.11382,0.332192,TRUE
1201,Fenproporex,DB01550,approved; illicit; withdrawn,"InChI=1S/C12H16N2/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,9-10H2,1H3",InChIKey=IQUFSXIQAFPIMR-UHFFFAOYSA-N,CC(CC1=CC=CC=C1)NCCC#N,"InChI=1S/C12H16N2/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,9-10H2,1H3/t11-/m1/s1",N([H])(C([H])([H])C([H])([H])C#N)[C@]([H])(C([H])([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H],-1.38729,1.11382,0.332191,TRUE
746,Remifentanil,DB00899,approved,"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",InChIKey=ZTVQQQVZCWLTDF-UHFFFAOYSA-N,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,"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",O(C([H])([H])[H])C(C(C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])(C([H])([H])C1([H])[H])N(C(C([H])([H])C([H])([H])[H])=O)c2c([H])c([H])c([H])c([H])c2[H])=O,-1.39057,1.11365,0.332142,TRUE
257,Dexrazoxane,DB00380,approved; withdrawn,"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",InChIKey=BMKDZUISNHGIBY-ZETCQYMHSA-N,C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1,"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",O=C(C1([H])[H])N([H])C(C([H])([H])N1[C@@]([H])(C([H])([H])[H])C([H])([H])N2C([H])([H])C(N([H])C(C2([H])[H])=O)=O)=O,-1.39935,1.11321,0.332011,TRUE
766,Ketotifen,DB00920,approved,"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",InChIKey=ZCVMWBYGMWKGHF-UHFFFAOYSA-N,CN1CCC(CC1)=C1C2=C(SC=C2)C(=O)CC2=CC=CC=C12,"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",s1c([H])c([H])c(c1C(C2([H])[H])=O)\C(\c3c2c([H])c([H])c([H])c3[H])=C(/C([H])([H])C([H])([H])N4C([H])([H])[H])\C([H])([H])C4([H])[H],-1.39997,1.11318,0.332001,TRUE
850,Ketoprofen,DB01009,approved,"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)",InChIKey=DKYWVDODHFEZIM-UHFFFAOYSA-N,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,"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)/p-1/t11-/m0/s1",[O-]C([C@@]([H])(C([H])([H])[H])c1c([H])c([H])c([H])c(C(c2c([H])c([H])c([H])c([H])c2[H])=O)c1[H])=O,-1.42077,1.11214,0.33169,TRUE
478,Triamcinolone,DB00620,approved,"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",InChIKey=GFNANZIMVAIWHM-OBYCQNJPSA-N,[H][C@@]12C[C@@H](O)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,"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","F[C@]([C@]1(C([H])([H])[H])C(=C([H])C(C([H])=C1[H])=O)C([H])([H])C2([H])[H])([C@]([H])(C3([H])[H])O[H])[C@]2([H])[C@]([H])(C([H])([H])[C@]([H])([C@@]4(C(C([H])([H])O[H])=O)O[H])O[H])[C@]34C([H])([H])[
H]",-1.4304,1.11166,0.331547,TRUE
697,Flurandrenolide,DB00846,approved,"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",InChIKey=POPFMWWJOGLOIF-XWCQMRHXSA-N,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)CC[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,"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","F[C@]([H])(C(=C([H])C(C([H])([H])C1([H])[H])=O)[C@@]1(C([H])([H])[H])[C@@]([H])([C@]([H])(C2([H])[H])O[H])[C@]3([H])[C@]([H])(C([H])([H])[C@]([H])([C@@]45C(C([H])([H])O[H])=O)OC(C([H])([H])[H])(C([H])
([H])[H])O4)[C@]25C([H])([H])[H])C3([H])[H]",-1.43893,1.11123,0.331419,TRUE
973,Cefadroxil,DB01140,approved; withdrawn,"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",InChIKey=BOEGTKLJZSQCCD-UEKVPHQBSA-N,[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O,"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)/p-1/t10-,11-,15-/m1/s1",[C@@]1([H])(SC([H])([H])C(C([H])([H])[H])=C2C([O-])=O)N2C(=O)[C@@]1([H])N([H])C([C@]([H])(N([H])[H])c3c([H])c([H])c(O[H])c([H])c3[H])=O,-1.45502,1.11042,0.331178,TRUE
585,Nateglinide,DB00731,approved; investigational,"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",InChIKey=OELFLUMRDSZNSF-YJEKIOLLSA-N,CC(C)C1CC[C@@H](CC1)C(=O)N[C@H](CC1=CC=CC=C1)C(O)=O,"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)/p-1/t15-,16-,17-/m1/s1",c([H])(c([H])c([H])c([H])c1C([H])([H])[C@]([H])(C(=O)[O-])N([H])C(=O)[C@]2([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])c1[H],-1.45792,1.11028,0.331135,TRUE
1170,Ceftibuten,DB01415,approved,"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",InChIKey=UNJFKXSSGBWRBZ-BJCIPQKHSA-N,[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=C/CC(O)=O)\C1=CSC(N)=N1)C(O)=O,"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)/p-2/b6-1-/t10-,13-/m1/s1",[C@@]1([H])(SC([H])([H])C([H])=C2C([O-])=O)N2C(=O)[C@@]1([H])N([H])C(\C(=C([H])/C([H])([H])C([O-])=O)\c3nc(N([H])[H])sc3[H])=O,-1.46332,1.11001,0.331054,TRUE
545,Cephaloglycin,DB00689,approved,"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",InChIKey=FUBBGQLTSCSAON-PBFPGSCMSA-N,[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O,"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)/p-1/t12-,13-,17-/m1/s1",S1C([H])([H])C(C([H])([H])OC(C([H])([H])[H])=O)=C(C(=O)[O-])N2[C@@]1([H])[C@@]([H])(C2=O)N([H])C([C@@]([H])(c3c([H])c([H])c([H])c([H])c3[H])N([H])[H])=O,-1.4737,1.10948,0.330899,TRUE
87,Succinylcholine,DB00202,approved,"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",InChIKey=AXOIZCJOOAYSMI-UHFFFAOYSA-N,C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C,"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",O(C(C([H])([H])C([H])([H])C(=O)OC([H])([H])C([H])([H])[N+](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])=O)C([H])([H])C([H])([H])[N+](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],-1.48108,1.10911,0.330789,TRUE
1375,Fospropofol,DB06716,approved; illicit,"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)",InChIKey=QVNNONOFASOXQV-UHFFFAOYSA-N,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O,"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)/p-2",P(=O)([O-])([O-])OC([H])([H])Oc1c(c([H])c([H])c([H])c1C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],-1.48357,1.10899,0.330751,TRUE
351,Brimonidine,DB00484,approved,"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)",InChIKey=XYLJNLCSTIOKRM-UHFFFAOYSA-N,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,"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)",Brc1c2c(c([H])c([H])c1N([H])C(N([H])C([H])([H])C3([H])[H])=N3)nc([H])c([H])n2,-1.4852,1.10891,0.330727,TRUE
771,Phenoxybenzamine,DB00925,approved,"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",InChIKey=QZVCTJOXCFMACW-UHFFFAOYSA-N,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1,"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/t16-/m1/s1",ClC([H])([H])C([H])([H])N(C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])[C@]([H])(C([H])([H])[H])C([H])([H])Oc2c([H])c([H])c([H])c([H])c2[H],-1.48545,1.1089,0.330723,TRUE
1460,Dabrafenib,DB08912,approved,"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)",InChIKey=BFSMGDJOXZAERB-UHFFFAOYSA-N,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,"InChI=1S/C23H19F3N5O2S2/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/h4-11H,1-3H3,(H2,27,28,29)/q-1",c1(S(=O)(=O)[N-]c2c(F)c(c3c(c4nc(N([H])[H])nc([H])c4[H])sc(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])n3)c([H])c([H])c2[H])c(F)c([H])c([H])c([H])c1F,-1.49034,1.10865,0.33065,TRUE
765,Spectinomycin,DB00919,approved,"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",InChIKey=UNFWWIHTNXNPBV-WXKVUWSESA-N,[H][C@@]12O[C@H](C)CC(=O)[C@]1(O)O[C@]1([H])[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@@]1([H])O2,"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/p+1/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1",O1[C@@](C(C([H])([H])[C@@]([H])(C([H])([H])[H])O2)=O)([C@]2([H])O[C@]([H])([C@]([H])([C@@]([H])([C@@]([H])([C@]3([H])N([H])C([H])([H])[H])O[H])[N+]([H])([H])C([H])([H])[H])O[H])[C@]13[H])O[H],-1.49042,1.10865,0.330649,TRUE
580,Trimipramine,DB00726,approved,"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",InChIKey=ZSCDBOWYZJWBIY-UHFFFAOYSA-N,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12,"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/p+2/t16-/m1/s1",[N+]1([H])(c2c(c([H])c([H])c([H])c2[H])C([H])([H])C([H])([H])c(c([H])c([H])c([H])c3[H])c13)C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])[H],-1.49673,1.10833,0.330554,TRUE
1166,Pranlukast,DB01411,approved,"InChI=1S/C27H23N5O4/c33-23-17-25(26-29-31-32-30-26)36-24-16-20(11-14-22(23)24)28-27(34)19-9-12-21(13-10-19)35-15-5-4-8-18-6-2-1-3-7-18/h1-3,6-7,9-14,16-17H,4-5,8,15H2,(H,28,34)(H,29,30,31,32)",InChIKey=UAJUXJSXCLUTNU-UHFFFAOYSA-N,O=C(NC1=CC2=C(C=C1)C(=O)C=C(O2)C1=NNN=N1)C1=CC=C(OCCCCC2=CC=CC=C2)C=C1,"InChI=1S/C27H23N5O4/c33-23-17-25(26-29-31-32-30-26)36-24-16-20(11-14-22(23)24)28-27(34)19-9-12-21(13-10-19)35-15-5-4-8-18-6-2-1-3-7-18/h1-3,6-7,9-14,16-17H,4-5,8,15H2,(H,28,34)(H,29,30,31,32)",O(c1c([H])c([H])c(C(N([H])c(c([H])c2[H])c([H])c3c2C(C([H])=C(c(nnn4[H])n4)O3)=O)=O)c([H])c1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])c5c([H])c([H])c([H])c([H])c5[H],-1.51458,1.10743,0.330287,TRUE
1160,Methotrimeprazine,DB01403,approved,"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",InChIKey=VRQVVMDWGGWHTJ-CQSZACIVSA-N,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,"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/p+2/t14-/m1/s1",c([H])(c1[H])c([H])c([N@+]([H])(c2c(c([H])c([H])c(OC([H])([H])[H])c2[H])S3)C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])[H])c3c1[H],-1.53003,1.10666,0.330056,TRUE
381,Anisotropine Methylbromide,DB00517,approved,"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",InChIKey=QSFKGMJOKUZAJM-UHFFFAOYSA-M,[Br-].CCCC(CCC)C(=O)O[C@H]1CC2CCC(C1)[N+]2(C)C,"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+",O(C(C([H])(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])=O)[C@@]([H])(C([H])([H])[C@]1([H])[N+](C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])C([H])([H])C1([H])[H])C2([H])[H],-1.53426,1.10645,0.329993,TRUE
407,Adinazolam,DB00546,approved,"InChI=1S/C19H18ClN5/c1-24(2)12-18-23-22-17-11-21-19(13-6-4-3-5-7-13)15-10-14(20)8-9-16(15)25(17)18/h3-10H,11-12H2,1-2H3",InChIKey=GJSLOMWRLALDCT-UHFFFAOYSA-N,CN(C)CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12,"InChI=1S/C19H18ClN5/c1-24(2)12-18-23-22-17-11-21-19(13-6-4-3-5-7-13)15-10-14(20)8-9-16(15)25(17)18/h3-10H,11-12H2,1-2H3/p+1",Clc(c([H])c1[H])c([H])c(C(c2c([H])c([H])c([H])c([H])c2[H])=NC([H])([H])c(nnc3C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])[H])n34)c14,-1.53464,1.10643,0.329987,TRUE
1394,Niclosamide,DB06803,approved,"InChI=1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19)",InChIKey=RJMUSRYZPJIFPJ-UHFFFAOYSA-N,OC1=C(C=C(Cl)C=C1)C(=O)NC1=C(Cl)C=C(C=C1)[N+]([O-])=O,"InChI=1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19)/p-1",c1([H])c([N+]([O-])=O)c([H])c(Cl)c(N([H])C(c2c([H])c(Cl)c([H])c([H])c2[O-])=O)c1[H],-1.53567,1.10638,0.329972,TRUE
474,Candoxatril,DB00616,approved,"InChI=1S/C29H41NO7/c1-35-15-16-36-19-23(27(33)37-25-12-9-20-5-4-6-22(20)17-25)18-29(13-2-3-14-29)28(34)30-24-10-7-21(8-11-24)26(31)32/h9,12,17,21,23-24H,2-8,10-11,13-16,18-19H2,1H3,(H,30,34)(H,31,32)/
t21-,23-,24+/m0/s1",InChIKey=ZTWZVMIYIIVABD-OEMFJLHTSA-N,COCCOC[C@H](CC1(CCCC1)C(=O)N[C@H]1CC[C@H](CC1)C(O)=O)C(=O)OC1=CC2=C(CCC2)C=C1,"InChI=1S/C29H41NO7/c1-35-15-16-36-19-23(27(33)37-25-12-9-20-5-4-6-22(20)17-25)18-29(13-2-3-14-29)28(34)30-24-10-7-21(8-11-24)26(31)32/h9,12,17,21,23-24H,2-8,10-11,13-16,18-19H2,1H3,(H,30,34)(H,31,32)/
p-1/t21-,23-,24+/m0/s1","C(=O)(N([H])[C@]([H])(C([H])([H])C1([H])[H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)[O-])C2(C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[C@@]([H])(C([H])([H])OC([H])([H])C([H])([H])OC([H])([H
])[H])C(=O)Oc3c([H])c(C([H])([H])C([H])([H])C4([H])[H])c4c([H])c3[H]",-1.53986,1.10616,0.329909,TRUE
43,Dihomo--linolenic acid,DB00154,approved; nutraceutical,"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-",InChIKey=HOBAELRKJCKHQD-QNEBEIHSSA-N,CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(O)=O,"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)/p-1/b7-6-,10-9-,13-12-",[O-]C(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])/C([H])([H])\C([H])=C([H])/C([H])([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=O,-1.54322,1.106,0.329859,TRUE
1352,Ethanolamine Oleate,DB06689,approved,"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-;",InChIKey=KGWDUNBJIMUFAP-KVVVOXFISA-N,NCCO.CCCCCCCC\C=C/CCCCCCCC(O)=O,"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)/p-1/b10-9-",C([H])([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)[O-])C([H])([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],-1.54322,1.106,0.329859,TRUE
81,Vidarabine,DB00194,approved,"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",InChIKey=OIRDTQYFTABQOQ-UHTZMRCNSA-N,NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,"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",O1[C@]([H])(C([H])([H])O[H])[C@]([H])([C@@]([H])([C@]1([H])n2c([H])nc(c(N([H])[H])nc([H])n3)c23)O[H])O[H],-1.56675,1.10481,0.329506,TRUE
497,Adenosine,DB00640,approved; investigational,"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",InChIKey=OIRDTQYFTABQOQ-KQYNXXCUSA-N,NC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=NC=N1,"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",O1[C@]([H])(C([H])([H])O[H])[C@]([H])([C@]([H])([C@]1([H])n2c([H])nc(c(N([H])[H])nc([H])n3)c23)O[H])O[H],-1.56675,1.10481,0.329506,TRUE
918,Orlistat,DB01083,approved; investigational,"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",InChIKey=AHLBNYSZXLDEJQ-FWEHEUNISA-N,CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O,"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","O1C([C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]1([H])C([H])([H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(
[H])C([H])([H])C([H])([H])C([H])([H])[H])OC([C@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])N([H])C([H])=O)=O)=O",-1.56779,1.10476,0.329491,TRUE
693,Oxazepam,DB00842,approved,"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)",InChIKey=ADIMAYPTOBDMTL-UHFFFAOYSA-N,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,"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)/t15-/m1/s1",Clc(c([H])c([H])c1c2C(c3c([H])c([H])c([H])c([H])c3[H])=N[C@@]([H])(C(N1[H])=O)O[H])c2[H],-1.57317,1.10449,0.32941,TRUE
1238,Erythrityl Tetranitrate,DB01613,approved,"InChI=1S/C4H6N4O12/c9-5(10)17-1-3(19-7(13)14)4(20-8(15)16)2-18-6(11)12/h3-4H,1-2H2/t3-,4+",InChIKey=SNFOERUNNSHUGP-ZXZARUISSA-N,[O-][N+](=O)OC[C@@H](O[N+]([O-])=O)[C@H](CO[N+]([O-])=O)O[N+]([O-])=O,"InChI=1S/C4H6N4O12/c9-5(10)17-1-3(19-7(13)14)4(20-8(15)16)2-18-6(11)12/h3-4H,1-2H2/t3-,4+",[C@]([H])(C([H])([H])O[N+](=O)[O-])([C@@]([H])(C([H])([H])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-],-1.57328,1.10449,0.329408,TRUE
939,Sertraline,DB01104,approved,"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",InChIKey=VGKDLMBJGBXTGI-SJCJKPOMSA-N,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,"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/p+1/t12-,17-/m0/s1",Clc(c(c([H])c([H])c1[C@@]2([H])c3c(c([H])c([H])c([H])c3[H])[C@]([H])(C([H])([H])C2([H])[H])[N+]([H])([H])C([H])([H])[H])Cl)c1[H],-1.58231,1.10403,0.329273,TRUE
1047,Finasteride,DB01216,approved,"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",InChIKey=DBEPLOCGEIEOCV-WSBQPABSSA-N,[H][C@@]12CC[C@H](C(=O)NC(C)(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])NC(=O)C=C[C@]12C,"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","O=C([C@@]([H])(C([H])([H])C1([H])[H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]([H])([C@](C([H])=C([H])C(N2[H])=O)(C([H])([H])[H])[C@@]2([H])C([H])([H])C3([H])[H])[C@@]34[H])[C@@]14[H])N([H])C(C
([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]",-1.58274,1.10401,0.329267,TRUE
593,Hetacillin,DB00739,approved; withdrawn,"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",InChIKey=DXVUYOAEDJXBPY-NFFDBFGFSA-N,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2N1C(=O)[C@H](NC1(C)C)C1=CC=CC=C1)C(O)=O,"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",S1C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C(=O)[O-])N2[C@@]1([H])[C@@]([H])(C2=O)N3C([C@@]([H])(c4c([H])c([H])c([H])c([H])c4[H])[N+]([H])([H])C3(C([H])([H])[H])C([H])([H])[H])=O,-1.5869,1.1038,0.329204,TRUE
890,Benzylpenicillin,DB01053,approved,"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",InChIKey=JGSARLDLIJGVTE-MBNYWOFBSA-N,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C(O)=O,"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)/p-1/t11-,12+,14-/m1/s1",S1C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C(=O)[O-])N2[C@@]1([H])[C@@]([H])(C2=O)N([H])C(C([H])([H])c3c([H])c([H])c([H])c([H])c3[H])=O,-1.59242,1.10353,0.329122,TRUE
1371,Naphazoline,DB06711,approved,"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)",InChIKey=CNIIGCLFLJGOGP-UHFFFAOYSA-N,C(C1=NCCN1)C1=CC=CC2=CC=CC=C12,"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)/p+1",c1([H])c([H])c(c(c(C([H])([H])C(N([H])C2([H])[H])=[N+]([H])C2([H])[H])c([H])c3[H])c([H])c1[H])c3[H],-1.59834,1.10323,0.329033,TRUE
728,Chlorhexidine,DB00878,approved,"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)",InChIKey=GHXZTYHSJHQHIJ-UHFFFAOYSA-N,ClC1=CC=C(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NC2=CC=C(Cl)C=C2)C=C1,"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)/p+4","C([H])([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(N([H])C([N+]([H])([H])c1c([H])c([H])c(Cl)c([H])c1[H])=N[H])=[N+]([H])[H])N([H])C(=[N+]([H])[H])N([H])C(=N[H])[N+]([H])([H])c2
c([H])c([H])c(Cl)c([H])c2[H]",-1.60732,1.10278,0.328898,TRUE
737,Mechlorethamine,DB00888,approved,"InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3",InChIKey=HAWPXGHAZFHHAD-UHFFFAOYSA-N,CN(CCCl)CCCl,"InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3",ClC([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C([H])([H])Cl,-1.61501,1.10239,0.328783,TRUE
970,Levofloxacin,DB01137,approved; investigational,"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",InChIKey=GSDSWSVVBLHKDQ-JTQLQIEISA-N,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1,"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)/p-1/t10-/m0/s1",Fc(c([H])c(C(C(C(=O)[O-])=C1[H])=O)c(c23)N1[C@@]([H])(C([H])([H])[H])C([H])([H])O2)c3N4C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C4([H])[H],-1.61719,1.10228,0.32875,TRUE
996,Ofloxacin,DB01165,approved,"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)",InChIKey=GSDSWSVVBLHKDQ-UHFFFAOYSA-N,CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1,"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)/p-1/t10-/m0/s1",Fc(c([H])c(C(C(C(=O)[O-])=C1[H])=O)c(c23)N1[C@@]([H])(C([H])([H])[H])C([H])([H])O2)c3N4C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C4([H])[H],-1.61719,1.10228,0.32875,TRUE
1097,Carbetocin,DB01282,approved,"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",InChIKey=NSTRIRCPWQHTIA-DTRKZRJBSA-N,[H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC,"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","N([H])([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])N([H])C([C@@]1([H])N(C(=O)[C@]2([H])C([H])([H])SC([H])([H])C([H])([H])C([H])([H])C(=O)N([H])[C@@]([H])(C
([H])([H])c(c([H])c([H])c(OC([H])([H])[H])c3[H])c3[H])C(N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C([H])([H])C([H])([H])C(=O)N([H])[H])C(=O)N([H])[C@@]([H])(C([H])([H])C(N([H])[H])=O)C(=O)N2[H])[C@@]([H])
(C([H])([H])[H])C([H])([H])C([H])([H])[H])=O)C([H])([H])C([H])([H])C1([H])[H])=O",-1.62207,1.10204,0.328677,TRUE
1168,Cefepime,DB01413,approved,"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",InChIKey=HVFLCNVBZFFHBT-ZKDACBOMSA-N,CO\N=C(/C(=O)N[C@@H]1C(=O)N2[C@]1([H])SCC(C[N+]1(C)CCCC1)=C2C([O-])=O)C1=CSC(N)=N1,"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",S1C([H])([H])C(=C(C(=O)[O-])N2[C@@]1([H])[C@@]([H])(C2=O)N([H])C(\C(\c(c3[H])nc(N([H])[H])s3)=N/OC([H])([H])[H])=O)C([H])([H])[N+]4(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C4([H])[H],-1.62383,1.10195,0.328651,TRUE
1464,Amfecloral,DB08924,approved,"InChI=1/C11H12Cl3N/c1-9(15-8-11(12,13)14)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3/b15-8+",InChIKey=VBZDETYCYXPOAK-OVCLIPMQNA-N,CC(CC1=CC=CC=C1)\N=C\C(Cl)(Cl)Cl,"InChI=1S/C11H12Cl3N/c1-9(15-8-11(12,13)14)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3/b15-8+/t9-/m1/s1",c1(c([H])c([H])c([H])c([H])c1[H])C([H])([H])[C@]([H])(\N=C([H])\C(Cl)(Cl)Cl)C([H])([H])[H],-1.62838,1.10172,0.328582,TRUE
375,Acetyldigitoxin,DB00511,approved,"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",InChIKey=HPMZBILYSWLILX-UMDUKNJSSA-N,"[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)O
C1","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","C1([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3([H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]3(O[H])C([H])([H])C([H])([H])[C@@]4([H])C(=C([H])C(=O)O5)C5([H])
[H])C([H])([H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]7([H])C([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(OC(=O)C([H])([
H])[H])C8([H])[H])[C@@]([H])(C([H])([H])[H])O7)[C@@]([H])(O[H])C6([H])[H])C1([H])[H]",-1.63105,1.10158,0.328542,TRUE
1261,Phenol,DB03255,approved; experimental,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",InChIKey=ISWSIDIOOBJBQZ-UHFFFAOYSA-N,OC1=CC=CC=C1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",O([H])c1c([H])c([H])c([H])c([H])c1[H],-1.63254,1.10151,0.32852,TRUE
3,Cetrorelix,DB00050,approved; investigational,"InChI=1S/C70H92ClN17O14/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/h5-7,11-13,17-27,32,37,39-40,50-58,89,91H,8-10,14-16,28-3
1,33-36,38H2,1-4H3,(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)/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+/m1/s1",InChIKey=SBNPWPIBESPSIF-MHWMIDJBSA-N,"CC(C)C[C@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CN=CC=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC2=CC=CC=C2C=C1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N
)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O","InChI=1S/C70H92ClN17O14/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/h5-7,11-13,17-27,32,37,39-40,50-58,89,91H,8-10,14-16,28-3
1,33-36,38H2,1-4H3,(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)/p+1/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+/m1/s1","c12c(c([H])c([H])c(C([H])([H])[C@@]([H])(N([H])C(C([H])([H])[H])=O)C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C([H])([H])c3c([H])c([H])c([H])nc3[H])C(=O)N([H])[C@@]([H])(C([H])([H])O[H])C(=O)N([H])[C@
@]([H])(C([H])([H])c4c([H])c([H])c(O[H])c([H])c4[H])C(=O)N([H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])N([H])C(N([H])[H])=O)C(=O)N([H])[C@@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=
O)N([H])[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])N([H])C(N([H])[H])=[N+]([H])[H])C(=O)N5C([H])([H])C([H])([H])C([H])([H])[C@@]5([H])C(N([H])[C@]([H])(C([H])([H])[H])C(N([H])[H])=O)=O)C([H])([H])c6c
([H])c([H])c(Cl)c([H])c6[H])c1[H])c([H])c([H])c([H])c2[H]",-1.6443,1.10092,0.328344,TRUE
1432,Acetylcarnitine,DB08842,approved; investigational,"InChI=1/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/s2",InChIKey=RDHQFKQIGNGIED-SVGMAFHSNA-O,CC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C,"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",[O-]C(=O)C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[N+](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],-1.65453,1.1004,0.32819,TRUE
1430,Tauroursodeoxycholic acid,DB08834,approved; investigational,"InChI=1/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18+,19?,20-,21
-,22-,24-,25-,26+/s2",InChIKey=BHTRKEVKTKCXOH-CNHNFURNNA-N,[H][C@@]12CCC(C(C)CCC(=O)NCCS(O)(=O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)C[C@]2([H])C[C@H](O)CC[C@]12C,"InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-1/t16-,17-,18+,19+,2
0-,21-,22-,24-,25-,26+/m0/s1","[C@]([H])([C@]1([H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]([H])([C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]([H])(O[H])C2([H])[H])[C@]2([H])C([H])([H])[C@]3([H])O[H])[C@@]34[H])[C@@]4([
H])C([H])([H])C1([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])S([O-])(=O)=O",-1.65765,1.10025,0.328144,TRUE
630,Roxithromycin,DB00778,approved; withdrawn,"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",InChIKey=RXZBMPWDPOLZGW-XMRMVWPWSA-N,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]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O,"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/p+1/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1","[C@@]1([H])([C@]([H])([C@@]([H])([C@]([H])(C(O[C@@]([H])([C@](O[H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])\C(=N\OC([H])([H])OC([H])([H])C([H])([H])OC([H])([H])[H])\[C@]([H])(C([H])([
H])[H])C([H])([H])[C@]1(O[H])C([H])([H])[H])C([H])([H])C([H])([H])[H])=O)C([H])([H])[H])O[C@]2([H])O[C@]([H])([C@]([H])(O[H])[C@](C([H])([H])[H])(OC([H])([H])[H])C2([H])[H])C([H])([H])[H])C([H])([H])[
H])O[C@]3([H])O[C@@]([H])(C([H])([H])[C@]([H])([N+]([H])(C([H])([H])[H])C([H])([H])[H])[C@@]3([H])O[H])C([H])([H])[H]",-1.65962,1.10015,0.328114,TRUE
120,Milrinone,DB00235,approved,"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)",InChIKey=PZRHRDRVRGEVNW-UHFFFAOYSA-N,CC1=C(C=C(C#N)C(=O)N1)C1=CC=NC=C1,"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)",O([H])c(c(C#N)c([H])c(c(c([H])c([H])n1)c([H])c1[H])c2C([H])([H])[H])n2,-1.66399,1.09993,0.328048,TRUE
316,Epirubicin,DB00445,approved,"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",InChIKey=AOJJSUZBOXZQNB-VTZDEGQISA-N,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O,"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/p+1/t
10-,13-,15-,17-,22-,27-/m0/s1","O([C@@]1([H])C([H])([H])[C@@]([H])([C@]([H])([C@]([H])(C([H])([H])[H])O1)O[H])[N+]([H])([H])[H])[C@]2([H])c3c(c(c(C(c(c([H])c([H])c([H])c4OC([H])([H])[H])c4C5=O)=O)c5c3O[H])O[H])C([H])([H])[C@@](C(C([
H])([H])O[H])=O)(C2([H])[H])O[H]",-1.66635,1.09981,0.328013,TRUE
838,Doxorubicin,DB00997,approved; investigational,"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",InChIKey=AOJJSUZBOXZQNB-TZSSRYMLSA-N,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O,"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/p+1/t
10-,13-,15-,17-,22+,27-/m0/s1","O([C@@]1([H])C([H])([H])[C@@]([H])([C@@]([H])([C@]([H])(C([H])([H])[H])O1)O[H])[N+]([H])([H])[H])[C@]2([H])c3c(c(c(C(c(c([H])c([H])c([H])c4OC([H])([H])[H])c4C5=O)=O)c5c3O[H])O[H])C([H])([H])[C@@](C(C(
[H])([H])O[H])=O)(C2([H])[H])O[H]",-1.66635,1.09981,0.328013,TRUE
207,Fluorometholone,DB00324,approved,"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",InChIKey=FAOZLTXFLGPHNG-KNAQIMQKSA-N,[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C,"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","F[C@]([C@]1(C([H])([H])[H])C(=C([H])C(C([H])=C1[H])=O)[C@@]([H])(C([H])([H])[H])C2([H])[H])([C@]([H])(C3([H])[H])O[H])[C@]2([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]4(C(C([H])([H])[H])=O)O[H])[C@]34C(
[H])([H])[H]",-1.67027,1.09961,0.327954,TRUE
464,Cyclothiazide,DB00606,approved,"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)",InChIKey=BOCUKUHCLICSIY-UHFFFAOYSA-N,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C1CC2CC1C=C2,"InChI=1S/C14H14ClN3O4S2/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/h1-2,5-9,14,17H,3-4H2,(H-,16,19,20)/q-2/t7-,8+,9-,14-/m1/s1",Clc(c(c([H])c(c1N([H])[C@@]([H])([C@]2([H])C([H])([H])[C@]([H])(C([H])=C3[H])C([H])([H])[C@@]23[H])[N-]4)S4(=O)=O)S([N-][H])(=O)=O)c1[H],-1.67898,1.09917,0.327823,TRUE
141,Lymecycline,DB00256,approved,"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",InChIKey=AHEVKYYGXVEWNO-UEPZRUIBSA-N,[H][C@@]12C[C@@]3([H])C(C(=O)C4=C(O)C=CC=C4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCNCCCC[C@H](N)C(O)=O)=C(O)[C@H]2N(C)C,"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)/p+1/t14-,15-,16-,21-,28+,29-/m0/s1","c1([H])c([H])c([C@](O[H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[C@@]([H])([C@]([H])([N+]([H])(C([H])([H])[H])C([H])([H])[H])C([O-])=C(C(=O)N([H])C([H])([H])[N+]([H])([H])C([H])([H])C([H])([H])C([H])([
H])C([H])([H])[C@@]([H])(C([O-])=O)[N+]([H])([H])[H])C2=O)[C@@]23O[H])C(=C3O[H])C4=O)c4c(O[H])c1[H]",-1.68464,1.09889,0.327738,TRUE
402,Vincristine,DB00541,approved; investigational,"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",InChIKey=OGWKCGZFUXNPDA-XQKSVPLYSA-N,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC,"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","O(C(C([H])([H])[H])=O)[C@@]1([H])[C@](C(=O)OC([H])([H])[H])([C@@]2([H])[C@@](c3c(c([H])c(c([C@](C(=O)OC([H])([H])[H])(c4c(c5c(c([H])c([H])c([H])c5[H])n4[H])C([H])([H])C6([H])[H])C([H])([H])[C@]([H])(C
([H])([H])N67)C([H])([H])[C@@](C([H])([H])C([H])([H])[H])(C7([H])[H])O[H])c3[H])OC([H])([H])[H])N2C([H])=O)(C([H])([H])C8([H])[H])[C@]([H])([C@]1(C([H])=C([H])C9([H])[H])C([H])([H])C([H])([H])[H])N89)
O[H]",-1.69421,1.09841,0.327595,TRUE
1283,Homoharringtonine,DB04865,approved,"InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25+,28-,29?/m
0/s1",InChIKey=HYFHYPWGAURHIV-ZEDNPHJLSA-N,[H][C@]12[C@H](OC(=O)C(O)(CCCC(C)(C)O)CC(=O)OC)C(OC)=C[C@@]11CCCN1CCC1=CC3=C(OCO3)C=C21,"InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/p+1/t24-,25+,28-,2
9+/m0/s1","O(C([C@](C([H])([H])C(=O)OC([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])O[H])O[H])=O)[C@]([H])(C(=C1[H])OC([H])([H])[H])[C@]([H])(c2c(c([H])c(c3c2[H])OC([H])([H])O3
)C([H])([H])C4([H])[H])[C@@]1(C([H])([H])C([H])([H])C5([H])[H])[N@@+]45[H]",-1.70047,1.09809,0.327501,TRUE
950,Trimethaphan,DB01116,approved,"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",InChIKey=CHQOEHPMXSHGCL-UHFFFAOYSA-N,O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1,"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/t19-,20+,21-,26-/m1/s1",[S+]12[C@@]([H])(C([H])([H])C([H])([H])C1([H])[H])[C@@]3([H])[C@@]([H])(C2([H])[H])N(C([H])([H])c4c([H])c([H])c([H])c([H])c4[H])C(N3C([H])([H])c5c([H])c([H])c([H])c([H])c5[H])=O,-1.70572,1.09783,0.327422,TRUE
97,Remikiren,DB00212,approved,"InChI=1S/C33H50N4O6S/c1-33(2,3)44(42,43)20-25(16-22-10-6-4-7-11-22)31(40)37-28(18-26-19-34-21-35-26)32(41)36-27(17-23-12-8-5-9-13-23)30(39)29(38)24-14-15-24/h4,6-7,10-11,19,21,23-25,27-30,38-39H,5,8-9
,12-18,20H2,1-3H3,(H,34,35)(H,36,41)(H,37,40)/t25-,27+,28-,29+,30-/m0/s1",InChIKey=UXIGZRQVLGFTOU-PUNKFERVSA-N,CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)[C@H](O)C1CC1,"InChI=1S/C33H50N4O6S/c1-33(2,3)44(42,43)20-25(16-22-10-6-4-7-11-22)31(40)37-28(18-26-19-34-21-35-26)32(41)36-27(17-23-12-8-5-9-13-23)30(39)29(38)24-14-15-24/h4,6-7,10-11,19,21,23-25,27-30,38-39H,5,8-9
,12-18,20H2,1-3H3,(H,34,35)(H,36,41)(H,37,40)/t25-,27+,28-,29+,30-/m0/s1","S(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[C@]([H])(C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C(N([H])[C@@]([H])(C([H])([H])c2c([H])n([H])c([H])n2)C(N([H])[C@]([H])(C([H])([H])C3(
[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])[C@@]([H])([C@@]([H])(C4([H])C([H])([H])C4([H])[H])O[H])O[H])=O)=O)(=O)=O",-1.70835,1.09769,0.327383,TRUE
325,Loratadine,DB00455,approved,"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",InChIKey=JCCNYMKQOSZNPW-UHFFFAOYSA-N,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2,"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",Clc(c([H])c1[H])c([H])c2c1\C(\c3c(c([H])c([H])c([H])n3)C([H])([H])C2([H])[H])=C(\C([H])([H])C([H])([H])N4C(=O)OC([H])([H])C([H])([H])[H])/C([H])([H])C4([H])[H],-1.71152,1.09754,0.327335,TRUE
1387,Carglumic Acid,DB06775,approved,"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",InChIKey=LCQLHJZYVOQKHU-VKHMYHEASA-N,NC(=O)N[C@@H](CCC(O)=O)C(O)=O,"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)/p-2/t3-/m0/s1",C(=O)([C@@]([H])(N([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C([O-])=O)[O-],-1.71261,1.09748,0.327319,TRUE
956,Ambenonium,DB01122,approved,"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",InChIKey=OMHBPUNFVFNHJK-UHFFFAOYSA-P,CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC1=CC=CC=C1Cl,"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","Clc1c([H])c([H])c([H])c([H])c1C([H])([H])[N+](C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])C(C(N([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])[H])(C([H])([H
])C([H])([H])[H])C([H])([H])c2c([H])c([H])c([H])c([H])c2Cl)=O)=O",-1.73279,1.09646,0.327016,TRUE
622,Alprostadil,DB00770,approved; investigational,"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",InChIKey=GMVPRGQOIOIIMI-DWKJAMRDSA-N,CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O,"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)/p-1/t15-,16+,17+,19+/m0/s1","O([H])[C@]([H])(C([H])([H])C([C@]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)[O-])=O)[C@]1([H])C([H])=C([H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H]
)([H])[H])O[H]",-1.74442,1.09588,0.326841,TRUE
1243,Phenindamine,DB01619,approved,"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",InChIKey=ISFHAYSTHMVOJR-UHFFFAOYSA-N,CN1CCC2=C(C1)C(C1=CC=CC=C21)C1=CC=CC=C1,"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/p+1/t19-/m1/s1",[N@@+]1([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(c(c([H])c([H])c([H])c2[H])c2[C@@]3([H])c4c([H])c([H])c([H])c([H])c4[H])=C3C1([H])[H],-1.76383,1.0949,0.326549,TRUE
549,Fluorescein,DB00693,approved,"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/h1-10,21-22H",InChIKey=GNBHRKFJIUUOQI-UHFFFAOYSA-N,OC1=CC2=C(C=C1)C1(OC(=O)C3=CC=CC=C13)C1=C(O2)C=C(O)C=C1,"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/h1-10,21-22H",O1C(c(c([H])c([H])c([H])c2[H])c2C1(c3c(c([H])c(c([H])c3[H])O[H])O4)c5c4c([H])c(c([H])c5[H])O[H])=O,-1.76673,1.09475,0.326506,TRUE
241,Anidulafungin,DB00362,approved; investigational,"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-,4
2-,43+,44-,45-,46-,47-,48-,49-,50-,54+/m0/s1",InChIKey=JHVAMHSQVVQIOT-MFAJLEFUSA-N,"[H][C@@]12C[C@@H](O)CN1C(=O)[C@@]([H])(NC(=O)[C@H](C[C@@H](O)[C@@H](O)NC(=O)[C@]1([H])[C@@H](O)[C@@H](C)CN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC2=O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@@H](C)O)NC(=O)C1=CC
=C(C=C1)C1=CC=C(C=C1)C1=CC=C(OCCCCC)C=C1)[C@@H](C)O","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-,4
2-,43+,44-,45-,46-,47-,48-,49-,50-,54+/m0/s1","O([H])[C@]([H])([C@@]([H])(C(N([H])[C@@]([H])([C@@]([H])(C([H])([H])[C@@]([H])(C(N([H])[C@@]([H])([C@@]([H])(C([H])([H])[H])O[H])C(N1[C@]([H])(C(N([H])[C@@]([H])([C@@]([H])([C@]([H])(c2c([H])c([H])c(c
([H])c2[H])O[H])O[H])O[H])C(N([H])[C@@]([H])([C@@]([H])(C([H])([H])[H])O[H])C3=O)=O)=O)C([H])([H])[C@]([H])(C1([H])[H])O[H])=O)=O)N([H])C(c4c([H])c([H])c(c5c([H])c([H])c(c6c([H])c([H])c(c([H])c6[H])OC
([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])c([H])c5[H])c([H])c4[H])=O)O[H])O[H])=O)N37)[C@@]([H])(C([H])([H])[H])C7([H])[H]",-1.7668,1.09475,0.326505,TRUE
1248,Isopropamide,DB01625,approved,"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",InChIKey=JTPUMZTWMWIVPA-UHFFFAOYSA-O,CC(C)[N+](C)(CCC(C(N)=O)(C1=CC=CC=C1)C1=CC=CC=C1)C(C)C,"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",O=C(C(c1c([H])c([H])c([H])c([H])c1[H])(c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C([H])([H])[N+](C([H])([H])[H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])N([H])[H],-1.78171,1.094,0.326281,TRUE
1309,Telaprevir,DB05521,approved,"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,5-1
6,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22-,24-,25-,27-,28-,30+/m0/s1",InChIKey=BBAWEDCPNXPBQM-GDEBMMAJSA-N,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,"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,5-1
6,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22-,24-,25-,27-,28-,30+/m0/s1","O=C([C@]1([H])[C@]2([H])[C@]([H])(C([H])([H])N1C([C@]([H])(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])N([H])C([C@]([H])(C3([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])N([H])C(c4c([
H])nc([H])c([H])n4)=O)=O)=O)C([H])([H])C([H])([H])C2([H])[H])N([H])[C@]([H])(C(C(N([H])C5([H])C([H])([H])C5([H])[H])=O)=O)C([H])([H])C([H])([H])C([H])([H])[H]",-1.78735,1.09372,0.326196,TRUE
307,Cyproheptadine,DB00434,approved,"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",InChIKey=JJCFRYNCJDLXIK-UHFFFAOYSA-N,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12,"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/p+1",[N+]1([H])(C([H])([H])[H])C([H])([H])C([H])([H])\C(=C(\c2c(c([H])c([H])c([H])c2[H])C([H])=C3[H])/c4c3c([H])c([H])c([H])c4[H])\C([H])([H])C1([H])[H],-1.79062,1.09355,0.326147,TRUE
947,Papaverine,DB01113,approved,"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",InChIKey=XQYZDYMELSJDRZ-UHFFFAOYSA-N,COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1,"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",O(C([H])([H])[H])c(c(c([H])c(c([H])c([H])n1)c2c1C([H])([H])c3c([H])c([H])c(c(c3[H])OC([H])([H])[H])OC([H])([H])[H])OC([H])([H])[H])c2[H],-1.79296,1.09343,0.326112,TRUE
732,Clomifene,DB00882,approved; investigational,"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+",InChIKey=GKIRPKYJQBWNGO-OCEACIFDSA-N,CCN(CC)CCOC1=CC=C(C=C1)C(=C(Cl)C1=CC=CC=C1)C1=CC=CC=C1,"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/p+1/b26-25+",c1([H])c([H])c(\C(=C(\c2c([H])c([H])c([H])c([H])c2[H])/Cl)\c3c([H])c([H])c(OC([H])([H])C([H])([H])[N+]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])c([H])c3[H])c([H])c([H])c1[H],-1.79513,1.09332,0.326079,TRUE
651,Fenoldopam,DB00800,approved,"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",InChIKey=TVURRHSHRRELCG-UHFFFAOYSA-N,OC1=CC=C(C=C1)C1CNCCC2=C(Cl)C(O)=C(O)C=C12,"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/p+1/t13-/m1/s1",Clc(c(c(c1[H])O[H])O[H])c(C([H])([H])C([H])([H])[N+]2([H])[H])c1[C@@]([H])(c3c([H])c([H])c(c([H])c3[H])O[H])C2([H])[H],-1.80856,1.09265,0.325877,TRUE
354,Pefloxacin,DB00487,approved,"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)",InChIKey=FHFYDNQZQSQIAI-UHFFFAOYSA-N,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCN(C)CC1,"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)/p-1",Fc(c([H])c(C(C(C(=O)[O-])=C([H])N1C([H])([H])C([H])([H])[H])=O)c1c2[H])c2N3C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C3([H])[H],-1.82212,1.09196,0.325673,TRUE
1079,Ergonovine,DB01253,approved,"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",InChIKey=WVVSZNPYNCNODU-XTQGRXLLSA-N,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO,"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",O=C([C@]([H])(C([H])=C(c1c(c2c([H])c([H])c1[H])c(c([H])n2[H])C3([H])[H])[C@@]34[H])C([H])([H])N4C([H])([H])[H])N([H])[C@@]([H])(C([H])([H])[H])C([H])([H])O[H],-1.8241,1.09186,0.325643,TRUE
1200,Ethyl loflazepate,DB01545,approved; illicit,"InChI=1S/C18H14ClFN2O3/c1-2-25-18(24)16-17(23)21-14-8-7-10(19)9-12(14)15(22-16)11-5-3-4-6-13(11)20/h3-9,16H,2H2,1H3,(H,21,23)",InChIKey=CUCHJCMWNFEYOM-UHFFFAOYSA-N,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2,"InChI=1S/C18H13ClFN2O3/c1-2-25-18(24)16-17(23)21-14-8-7-10(19)9-12(14)15(22-16)11-5-3-4-6-13(11)20/h3-9H,2H2,1H3,(H,21,23)/q-1",Clc(c([H])c([H])c1c2C(c3c([H])c([H])c([H])c([H])c3F)=N[C-](C(=O)OC([H])([H])C([H])([H])[H])C(N1[H])=O)c2[H],-1.82428,1.09185,0.325641,TRUE
302,Carboprost Tromethamine,DB00429,approved,"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",InChIKey=UMMADZJLZAPZAW-OVXHCKHTSA-N,OCC([NH3+])(CO)CO.CCCCC[C@@](O)(C)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)[O-],"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)/p-1/b7-5-,14-12+/t16-,17-,18+,19+,21+/m1/s1","C1([H])([H])[C@]([H])(O[H])[C@]([H])(\C([H])=C([H])\[C@@](C([H])([H])[H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([
H])([H])C([O-])=O)[C@@]1([H])O[H]",-1.82951,1.09159,0.325562,TRUE
1021,Clindamycin,DB01190,approved,"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-/m1/s1",InChIKey=KDLRVYVGXIQJDK-NOWPCOIGSA-N,CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O,"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)/p+1/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1","O1[C@]([H])(SC([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])[C@]([H])(N([H])C(=O)[C@]([H])(C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])[H])C2([H])[H])[N@+]2([H])C(
[H])([H])[H])[C@]([H])(Cl)C([H])([H])[H]",-1.82964,1.09158,0.32556,TRUE
1341,Telavancin,DB06402,approved,"InChI=1S/C80H106Cl2N11O27P.ClH/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)6
3-77(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,9
3,106)(H,110,111)(H2,112,113,114);1H/t37-,47+,48-,55+,57-,59+,60+,61-,62+,63-,64+,65+,67+,68-,70+,71+,79-,80-;/m0./s1",InChIKey=GSSIWSIRBWAZHG-ACOPVEIWSA-N,"Cl.CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C3OC4=CC=C(C=C4Cl)[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]4C(C=C2OC2=CC=C(C=C2Cl)[C@@H](O
)[C@@H]2NC(=O)[C@H](NC4=O)C4=CC=C(O)C(=C4)C4=C(C=C(O)C(CNCP(O)(O)=O)=C4O)[C@H](NC2=O)C(O)=O)=C3)O[C@@H](C)[C@H]1O","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","c1(O[C@]([H])(O[C@@]([H])([C@@]2([H])O[H])C([H])([H])O[H])[C@@]([H])([C@@]2([H])O[H])O[C@]3([H])O[C@]([H])([C@@]([H])(O[H])[C@](N([H])C([H])([H])C([H])([H])[N+]([H])([H])C([H])([H])C([H])([H])C([H])([
H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C3([H])[H])C([H])([H])[H])c(Oc(c4[H])c(Cl)c([H])c(c4[H])[C@@]([H])(O[H])[C@]([H])(C(=O)N([H])[C@@]([
H])(C([H])([H])C(=O)N([H])[H])C5=O)N([H])C(=O)[C@]([H])([N+]([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c([C@@]([H])(N5[H])C6=O)c([H])c1Oc(c7[H])c(Cl)c([H])c(c7[H])[
C@@]([H])(O[H])[C@]([H])(N([H])C(=O)[C@]8([H])N6[H])C(=O)N([H])[C@@]([H])(c(c([H])c(c(C([H])([H])[N+]([H])([H])C([H])([H])P([O-])(=O)[O-])c9O[H])O[H])c9c(c(c([H])c%10[H])O[H])c([H])c8%10)C(=O)[O-]",-1.83592,1.09127,0.325466,TRUE
42,Ergocalciferol,DB00153,approved; nutraceutical,"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",InChIKey=MECHNRXZTMCUDQ-RKHKHRCZSA-N,CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,"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","O([H])[C@@]1([H])C([H])([H])C([H])([H])C(=C([H])[H])\C(\C1([H])[H])=C([H])/C([H])=C(\C([H])([H])C([H])([H])C2([H])[H])/[C@]([H])(C([H])([H])C([H])([H])[C@]3([H])[C@@]([H])(\C([H])=C([H])\[C@]([H])(C([
H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]23C([H])([H])[H]",-1.84973,1.09057,0.325258,TRUE
94,Trospium,DB00209,approved,"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",InChIKey=OYYDSUSKLWTMMQ-UHFFFAOYSA-N,OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(C1=CC=CC=C1)C1=CC=CC=C1,"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+","O(C(C(c1c([H])c([H])c([H])c([H])c1[H])(c2c([H])c([H])c([H])c([H])c2[H])O[H])=O)[C@]([H])(C([H])([H])[C@]([H])(C([H])([H])C3([H])[H])[N+]4(C([H])([H])C([H])([H])C([H])([H])C4([H])[H])[C@]35[H])C5([H])[
H]",-1.8498,1.09057,0.325257,TRUE
797,Rizatriptan,DB00953,approved,"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",InChIKey=ULFRLSNUDGIQQP-UHFFFAOYSA-N,CN(C)CCC1=CNC2=C1C=C(CN1C=NC=N1)C=C2,"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",n1([H])c([H])c(C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])c2c1c([H])c([H])c(C([H])([H])n3c([H])nc([H])n3)c2[H],-1.85072,1.09052,0.325243,TRUE
55,Aspartame,DB00168,approved; nutraceutical,"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",InChIKey=IAOZJIPTCAWIRG-QWRGUYRKSA-N,COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC(O)=O,"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",C([O-])(=O)C([H])([H])[C@]([H])([N+]([H])([H])[H])C(=O)N([H])[C@]([H])(C(OC([H])([H])[H])=O)C([H])([H])c1c([H])c([H])c([H])c([H])c1[H],-1.89149,1.08846,0.32463,TRUE
959,Anisindione,DB01125,approved,"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",InChIKey=XRCFXMGQEVUZFC-UHFFFAOYSA-N,COC1=CC=C(C=C1)C1C(=O)C2=CC=CC=C2C1=O,"InChI=1S/C16H11O3/c1-19-11-8-6-10(7-9-11)14-15(17)12-4-2-3-5-13(12)16(14)18/h2-9H,1H3/q-1",O=C1c2c(c([H])c([H])c([H])c2[H])C([C-]1c3c([H])c([H])c(c([H])c3[H])OC([H])([H])[H])=O,-1.89443,1.08832,0.324585,TRUE
764,Almotriptan,DB00918,approved; investigational,"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",InChIKey=WKEMJKQOLOHJLZ-UHFFFAOYSA-N,CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2,"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",S(C([H])([H])c1c([H])c([H])c2c(c(c([H])n2[H])C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])c1[H])(N3C([H])([H])C([H])([H])C([H])([H])C3([H])[H])(=O)=O,-1.89916,1.08808,0.324514,TRUE
353,Nabilone,DB00486,approved; investigational,"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/t18-,19-/m1/s1",InChIKey=GECBBEABIDMGGL-RTBURBONSA-N,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,"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/t18-,19-/m1/s1","O1c(c([H])c(c([H])c2O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])c2[C@]([H])(C([H])([H])C(C([H])([H])C3([H])[H])=O)[C@]3([H])C1(C([H])([H
])[H])C([H])([H])[H]",-1.90458,1.0878,0.324432,TRUE
417,Perflutren,DB00556,approved,"InChI=1S/C3F8/c4-1(5,2(6,7)8)3(9,10)11",InChIKey=QYSGYZVSCZSLHT-UHFFFAOYSA-N,FC(F)(F)C(F)(F)C(F)(F)F,"InChI=1S/C3F8/c4-1(5,2(6,7)8)3(9,10)11",FC(C(F)(C(F)(F)F)F)(F)F,-1.91229,1.08741,0.324316,TRUE
5,Felypressin,DB00093,approved,"InChI=1/C46H65N13O11S2/c47-18-8-7-14-29(40(64)52-23-38(51)62)54-45(69)35-15-9-19-59(35)46(70)34-25-72-71-24-28(48)39(63)55-31(20-26-10-3-1-4-11-26)43(67)56-32(21-27-12-5-2-6-13-27)42(66)53-30(16-17-36
(49)60)41(65)57-33(22-37(50)61)44(68)58-34/h1-6,10-13,28-35H,7-9,14-25,47-48H2,(H2,49,60)(H2,50,61)(H2,51,62)(H,52,64)(H,53,66)(H,54,69)(H,55,63)(H,56,67)(H,57,65)(H,58,68)/t28-,29-,30-,31-,32-,33-,34
-,35-/s2",InChIKey=SFKQVVDKFKYTNA-YVGXZPIDNA-N,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,"InChI=1S/C46H65N13O11S2/c47-18-8-7-14-29(40(64)52-23-38(51)62)54-45(69)35-15-9-19-59(35)46(70)34-25-72-71-24-28(48)39(63)55-31(20-26-10-3-1-4-11-26)43(67)56-32(21-27-12-5-2-6-13-27)42(66)53-30(16-17-3
6(49)60)41(65)57-33(22-37(50)61)44(68)58-34/h1-6,10-13,28-35H,7-9,14-25,47-48H2,(H2,49,60)(H2,50,61)(H2,51,62)(H,52,64)(H,53,66)(H,54,69)(H,55,63)(H,56,67)(H,57,65)(H,58,68)/p+1/t28-,29-,30-,31-,32-,3
3-,34-,35-/m0/s1","N([H])([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+]([H])([H])[H])N([H])C([C@@]1([H])N(C(=O)[C@]2([H])C([H])([H])SSC([H])([H])[C@]([H])(N([H])[H])C(=O)N([H]
)[C@@]([H])(C([H])([H])c(c([H])c([H])c([H])c3[H])c3[H])C(N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C([H])([H])C([H])([H])C(=O)N([H])[H])C(=O)N([H])[C@@]([H])(C([H])([H])C(N([H])[H])=O)C(=O)N2[H])C([H])([H
])c4c([H])c([H])c([H])c([H])c4[H])=O)C([H])([H])C([H])([H])C1([H])[H])=O",-1.92582,1.08673,0.324113,TRUE
196,Valproic Acid,DB00313,approved; investigational,"InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)",InChIKey=NIJJYAXOARWZEE-UHFFFAOYSA-N,CCCC(CCC)C(O)=O,"InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/p-1",C([H])([H])([H])C([H])([H])C([H])([H])C([H])(C(=O)[O-])C([H])([H])C([H])([H])C([H])([H])[H],-1.93114,1.08646,0.324033,TRUE
500,Mebendazole,DB00643,approved,"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)",InChIKey=OPXLLQIJSORQAM-UHFFFAOYSA-N,COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=CC=C1,"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)",O=C(c1c([H])c([H])c([H])c([H])c1[H])c(c([H])c([H])c(c23)n([H])c(N([H])C(=O)OC([H])([H])[H])n2)c3[H],-1.93153,1.08644,0.324027,TRUE
1450,Aclidinium,DB08897,approved,"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",InChIKey=ASMXXROZKSBQIH-VITNCHFBSA-N,OC(C(=O)O[C@H]1C[N+]2(CCCOC3=CC=CC=C3)CCC1CC2)(C1=CC=CS1)C1=CC=CS1,"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","C(O[H])(c1c([H])c([H])c([H])s1)(C(=O)O[C@@]2([H])C([H])([H])[N@+](C([H])([H])C([H])([H])C([H])([H])Oc3c([H])c([H])c([H])c([H])c3[H])(C([H])([H])C([H])([H])[C@]24[H])C([H])([H])C4([H])[H])c5sc([H])c([H
])c5[H]",-1.93616,1.08621,0.323957,TRUE
220,Metixene,DB00340,approved,"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",InChIKey=MJFJKKXQDNNUJF-UHFFFAOYSA-N,CN1CCCC(CC2C3=CC=CC=C3SC3=CC=CC=C23)C1,"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/p+1/t15-/m0/s1",S1c(c([H])c([H])c([H])c2[H])c2C([H])(c3c1c([H])c([H])c([H])c3[H])C([H])([H])[C@@]([H])(C4([H])[H])C([H])([H])C([H])([H])C([H])([H])[N@+]4([H])C([H])([H])[H],-1.9379,1.08612,0.323931,TRUE
829,Cytarabine,DB00987,approved; investigational,"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",InChIKey=UHDGCWIWMRVCDJ-CCXZUQQUSA-N,NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,"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",O1[C@]([H])(C([H])([H])O[H])[C@]([H])([C@@]([H])([C@]1([H])N2C(N=C(C([H])=C2[H])N([H])[H])=O)O[H])O[H],-1.96311,1.08485,0.323551,TRUE
527,Cefixime,DB00671,approved,"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",InChIKey=OKBVVJOGVLARMR-QSWIMTSFSA-N,[H][C@]12SCC(C=C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC(O)=O)\C1=CSC(N)=N1)C(O)=O,"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)/p-2/b20-9-/t10-,14-/m1/s1",S(C1([H])[H])[C@@]([H])(N2C(C(=O)[O-])=C1C([H])=C([H])[H])[C@@]([H])(C2=O)N([H])C(=O)\C(=N/OC([H])([H])C(=O)[O-])\c3nc(N([H])[H])sc3[H],-1.96592,1.08471,0.323509,TRUE
914,Deslanoside,DB01078,approved,"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",InChIKey=OBATZBGFDSVCJD-LALPQLPRSA-N,"C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[
C@H](CC[C@]32O)C2=CC(=O)OC2)C1","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","[C@]1([H])(O[C@@]([H])([C@@]([H])(O[H])C([H])([H])[C@]2([H])O[C@]([H])([C@@]([H])(C([H])([H])[H])O[C@@]3([H])O[C@@]([H])(C([H])([H])C4([H])[H])C([H])([H])[C@@]([H])(C([H])([H])C5([H])[H])[C@@]4(C([H])
([H])[H])[C@@]([H])(C([H])([H])[C@@]([H])(O[H])[C@@]([C@@]([H])(C(C([H])([H])OC6=O)=C6[H])C([H])([H])C7([H])[H])(C([H])([H])[H])[C@]78O[H])[C@@]58[H])[C@@]([H])(O[H])C3([H])[H])[C@@]([H])(C([H])([H])[
H])O2)O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]9([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O9)[C@@]([H])(O[H])C1([H])[H]",-1.98959,1.08351,0.323152,TRUE
971,Sulfinpyrazone,DB01138,approved,"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",InChIKey=MBGGBVCUIVRRBF-UHFFFAOYSA-N,O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1,"InChI=1S/C23H19N2O3S/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/h1-15H,16-17H2/q-1/t29-/m0/s1",S(c1c([H])c([H])c([H])c([H])c1[H])(C([H])([H])C([H])([H])[C-](C(N2c3c([H])c([H])c([H])c([H])c3[H])=O)C(N2c4c([H])c([H])c([H])c([H])c4[H])=O)=O,-1.9906,1.08346,0.323137,TRUE
1171,Cefpodoxime,DB01416,approved,"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",InChIKey=WYUSVOMTXWRGEK-HBWVYFAYSA-N,[H][C@]12SCC(COC)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O,"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)/p-1/b19-8-/t9-,13-/m1/s1",S1C([H])([H])C(C([H])([H])OC([H])([H])[H])=C(C(=O)[O-])N2[C@@]1([H])[C@@]([H])(C2=O)N([H])C(\C(\c(c3[H])nc(N([H])[H])s3)=N/OC([H])([H])[H])=O,-1.9907,1.08345,0.323135,TRUE
129,Mesalazine,DB00244,approved,"InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)",InChIKey=KBOPZPXVLCULAV-UHFFFAOYSA-N,NC1=CC(C(O)=O)=C(O)C=C1,"InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/p-1",O([H])c(c([H])c([H])c(c1[H])N([H])[H])c1C(=O)[O-],-1.9934,1.08332,0.323094,TRUE
289,Ampicillin,DB00415,approved,"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",InChIKey=AVKUERGKIZMTKX-NJBDSQKTSA-N,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O,"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)/p-1/t9-,10-,11+,14-/m1/s1",S1C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C(=O)[O-])N2[C@@]1([H])[C@@]([H])(C2=O)N([H])C([C@@]([H])(c3c([H])c([H])c([H])c([H])c3[H])N([H])[H])=O,-2.00093,1.08294,0.322981,TRUE
365,Phenindione,DB00498,approved,"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",InChIKey=NFBAXHOPROOJAW-UHFFFAOYSA-N,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1,InChI=1S/C15H9O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9H/q-1,O=C1c2c(c([H])c([H])c([H])c2[H])C([C-]1c3c([H])c([H])c([H])c([H])c3[H])=O,-2.00326,1.08282,0.322946,TRUE
1120,Cefotetan,DB01330,approved,"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-/t1
3?,15-,17+/m1/s1",InChIKey=SRZNHPXWXCNNDU-IXOPCIAXSA-N,[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@]2(NC(=O)C1SC(S1)=C(C(N)=O)C(O)=O)OC)C(O)=O,"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)/p-2/b12-6
-/t13-,15-,17+/m1/s1",C(C([H])([H])Sc1n(C([H])([H])[H])nnn1)(=C(C(=O)[O-])N2[C@@]3([H])[C@](C2=O)(OC([H])([H])[H])N([H])C(C4([H])S\C(=C(\C(=O)N([H])[H])/C(=O)[O-])\S4)=O)C([H])([H])S3,-2.01192,1.08238,0.322815,TRUE
331,Nabumetone,DB00461,approved,"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",InChIKey=BLXXJMDCKKHMKV-UHFFFAOYSA-N,COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2,"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",O(C([H])([H])[H])c(c([H])c1[H])c([H])c(c([H])c([H])c2C([H])([H])C([H])([H])C(C([H])([H])[H])=O)c1c2[H],-2.01344,1.0823,0.322792,TRUE
553,Tizanidine,DB00697,approved,"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)",InChIKey=XFYDIVBRZNQMJC-UHFFFAOYSA-N,ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1,"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)",Clc(c([H])c([H])c(c1n2)ns2)c1N([H])C(N([H])C([H])([H])C3([H])[H])=N3,-2.01725,1.08211,0.322735,FALSE
747,Didanosine,DB00900,approved,"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",InChIKey=BXZVVICBKDXVGW-NKWVEPMBSA-N,OC[C@@H]1CC[C@@H](O1)N1C=NC2=C1NC=NC2=O,"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",O1[C@]([H])(C([H])([H])O[H])C([H])([H])C([H])([H])[C@]1([H])n2c([H])nc(c(nc([H])n3)O[H])c23,-2.02812,1.08156,0.322571,FALSE
975,Doxepin,DB01142,approved,"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/b17-11-",InChIKey=ODQWQRRAPPTVAG-BOPFTXTBSA-N,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12,"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/p+1/b17-11-",C(=C([H])/C([H])([H])C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])[H])(/c1c(c([H])c([H])c([H])c1[H])OC2([H])[H])\c3c2c([H])c([H])c([H])c3[H],-2.02818,1.08156,0.32257,FALSE
1116,Cefamandole,DB01326,approved,"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",InChIKey=OLVCFLKTBJRLHI-AXAPSJFSSA-N,[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)C1=CC=CC=C1)C(O)=O,"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)/p-1/t11-,13-,16-/m1/s1",S1C([H])([H])C(C([H])([H])Sc(nnn2)n2C([H])([H])[H])=C(C(=O)[O-])N3[C@@]1([H])[C@@]([H])(C3=O)N([H])C([C@@]([H])(c4c([H])c([H])c([H])c([H])c4[H])O[H])=O,-2.03724,1.0811,0.322433,FALSE
1266,Estriol,DB04573,approved,"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",InChIKey=PROQIPRRNZUXQM-ZXXIGWHRSA-N,[H][C@@]12C[C@@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,"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",O([H])[C@@]1([H])[C@@]([H])(C([H])([H])[C@@]([H])([C@@]2([H])[C@@]([H])(c3c(c([H])c(c([H])c3[H])O[H])C([H])([H])C2([H])[H])C([H])([H])C4([H])[H])[C@@]14C([H])([H])[H])O[H],-2.0404,1.08094,0.322386,FALSE
685,Cefaclor,DB00833,approved,"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",InChIKey=QYIYFLOTGYLRGG-GPCCPHFNSA-N,[H][C@]12SCC(Cl)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O,"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)/p-1/t9-,10-,14-/m1/s1",[C@@]1([H])(SC([H])([H])C(Cl)=C2C([O-])=O)N2C(=O)[C@@]1([H])N([H])C([C@]([H])(N([H])[H])c3c([H])c([H])c([H])c([H])c3[H])=O,-2.04395,1.08076,0.322332,FALSE
1083,Aliskiren,DB01258,approved; investigational,"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,33,3
5)/t22-,23-,24-,25-/m0/s1",InChIKey=UXOWGYHJODZGMF-QORCZRPOSA-N,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1,"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,33,3
5)/p+1/t22-,23-,24-,25-/m0/s1","O([H])[C@@]([H])(C([H])([H])[C@]([H])(C(N([H])C([H])([H])C(C(N([H])[H])=O)(C([H])([H])[H])C([H])([H])[H])=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[C@]([H])(C([H])([H])c1c([H])c([H]
)c(c(c1[H])OC([H])([H])C([H])([H])C([H])([H])OC([H])([H])[H])OC([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[N+]([H])([H])[H]",-2.04533,1.08069,0.322312,FALSE
1190,Phenazopyridine,DB01438,approved,"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+",InChIKey=QPFYXYFORQJZEC-FOCLMDBBSA-N,NC1=NC(N)=C(C=C1)\N=N\C1=CC=CC=C1,"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+",n1c(c([H])c([H])c(c1N([H])[H])N=Nc2c([H])c([H])c([H])c([H])c2[H])N([H])[H],-2.05071,1.08042,0.32223,FALSE
100,Citalopram,DB00215,approved,"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",InChIKey=WSEQXVZVJXJVFP-UHFFFAOYSA-N,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,"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/p+1/t20-/m1/s1",Fc(c([H])c([H])c1[C@@]2(c3c(c([H])c(C#N)c([H])c3[H])C([H])([H])O2)C([H])([H])C([H])([H])C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])[H])c([H])c1[H],-2.05192,1.08036,0.322212,FALSE
1006,Escitalopram,DB01175,approved; investigational,"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/t20-/m0/s1",InChIKey=WSEQXVZVJXJVFP-FQEVSTJZSA-N,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,"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/p+1/t20-/m0/s1",Fc(c([H])c([H])c1[C@]2(c3c(c([H])c(C#N)c([H])c3[H])C([H])([H])O2)C([H])([H])C([H])([H])C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])[H])c([H])c1[H],-2.05192,1.08036,0.322212,FALSE
799,Netilmicin,DB00955,approved,"InChI=1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)15(28)17(13)33-20-21(2,29)18(25-3)14(27)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/t11-,12+,13-,14+,15+,16-,17+,18-,19-,20-,21-
/m1/s1",InChIKey=ZBGPYVZLYBDXKO-HILBYHGXSA-N,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@H](O)[C@@H](NC)[C@@]1(C)O,"InChI=1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)15(28)17(13)33-20-21(2,29)18(25-3)14(27)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/p+3/t11-,12+,13-,14+,15+,16-,17+,18-,19-,20-
,21-/m1/s1","[C@]1([H])(O[C@]([H])([C@@](O[H])(C([H])([H])[H])[C@]([H])([N+]([H])([H])C([H])([H])[H])[C@@]2([H])O[H])OC2([H])[H])[C@@]([H])(O[H])[C@@]([H])([C@@]([H])(N([H])[H])C([H])([H])[C@@]1([H])[N+]([H])([H])
C([H])([H])C([H])([H])[H])O[C@]3([H])[C@]([H])([N+]([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])N([H])[H])O3",-2.05402,1.08025,0.32218,FALSE
1188,Alfacalcidol,DB01436,approved; nutraceutical,"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",InChIKey=OFHCOWSQAMBJIW-AVJTYSNKSA-N,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C,"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","O([H])[C@@]1([H])C([H])([H])[C@@]([H])(C(=C([H])[H])\C(\C1([H])[H])=C([H])/C([H])=C(\C([H])([H])C([H])([H])C2([H])[H])/[C@]([H])(C([H])([H])C([H])([H])[C@]3([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([
H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]23C([H])([H])[H])O[H]",-2.06959,1.07946,0.321945,FALSE
484,Bacitracin,DB00626,approved,"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)8
8)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,(H
2,68,84)(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/s
1",InChIKey=CLKOFPXJLQSYAH-ABRJDSQDSA-N,"CC[C@H](C)[C@H](N)C1=N[C@@H](CS1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]1CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@@H](CC2=CC=C
C=C2)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC1=O)[C@@H](C)CC","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)8
8)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,(H
2,68,84)(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/s
1","S1C([C@]([H])([C@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])[H])[N+]([H])([H])[H])=N[C@]([H])(C(=O)N([H])[C@@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C([H])([H])C([
H])([H])C(=O)[O-])C(=O)N([H])[C@@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C(=O)N([H])[C@@]2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)[C@]([H])(C([H])([H])C(N([H])[H
])=O)N([H])C(=O)[C@@]([H])(C([H])([H])C([O-])=O)N([H])C(=O)[C@]([H])(C([H])([H])c3c([H])n([H])c([H])n3)N([H])C(=O)[C@@]([H])(C([H])([H])c4c([H])c([H])c([H])c([H])c4[H])N([H])C(=O)[C@]([H])([C@]([H])(C
([H])([H])C([H])([H])[H])C([H])([H])[H])N([H])C(=O)[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])[N+]([H])([H])[H])N([H])C2=O)C1([H])[H]",-2.07728,1.07907,0.321829,FALSE
1078,Mitiglinide,DB01252,approved; investigational,"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)",InChIKey=WPGGHFDDFPHPOB-UHFFFAOYSA-N,OC(=O)C(CC(=O)N1CC2CCCCC2C1)CC1=CC=CC=C1,"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)/p-1/t15-,16+,17-/m0/s1",O=C(C([H])([H])[C@@]([H])(C(=O)[O-])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])N2C([H])([H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C3([H])[H])[C@@]3([H])C2([H])[H],-2.08024,1.07893,0.321785,FALSE
152,Cefmenoxime,DB00267,approved,"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",InChIKey=HJJDBAOLQAWBMH-YCRCPZNHSA-N,[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O,"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)/p-1/b21-8-/t9-,13-/m1/s1",S1C([H])([H])C(C([H])([H])Sc2nnnn2C([H])([H])[H])=C(C([O-])=O)N(C(=O)[C@@]3([H])N([H])C(=O)\C(=N/OC([H])([H])[H])\c(n4)c([H])sc4N([H])[H])[C@]13[H],-2.08253,1.07881,0.32175,FALSE
876,Tolterodine,DB01036,approved; investigational,"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",InChIKey=OOGJQPCLVADCPB-HXUWFJFHSA-N,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C,"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/p+1/t20-/m1/s1",c1([H])c(O[H])c([C@@]([H])(c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C([H])([H])[N+]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c(C([H])([H])[H])c1[H],-2.08902,1.07848,0.321652,FALSE
723,Loteprednol,DB00873,approved,"InChI=1S/C21H27ClO5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,18(25)27-11-22)20(15,2)10-16(24)17(14)19/h5,7,9,14-17,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,17+,19-,20-,21-/m0/s1",InChIKey=YPZVAYHNBBHPTO-MXRBDKCISA-N,[H][C@@]12CC[C@](O)(C(=O)OCCl)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,"InChI=1S/C21H27ClO5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,18(25)27-11-22)20(15,2)10-16(24)17(14)19/h5,7,9,14-17,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,17+,19-,20-,21-/m0/s1","C([H])([C@@]1(C([H])([H])[H])C(C([H])([H])C([H])([H])[C@]2([H])[C@]1([H])[C@@]([H])(O[H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@]3(O[H])C(=O)OC([H])([H])Cl)=C([H])C4=O)=C
4[H]",-2.09207,1.07833,0.321606,FALSE
779,Oxymetazoline,DB00935,approved,"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)",InChIKey=WYWIFABBXFUGLM-UHFFFAOYSA-N,CC1=CC(=C(O)C(C)=C1CC1=NCCN1)C(C)(C)C,"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)/p+1",O([H])c1c(C([H])([H])[H])c(C([H])([H])C2=[N+]([H])C([H])([H])C([H])([H])N2[H])c(C([H])([H])[H])c([H])c1C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],-2.10897,1.07747,0.321351,FALSE
644,Haloprogin,DB00793,approved; withdrawn,"InChI=1S/C9H4Cl3IO/c10-6-4-8(12)9(5-7(6)11)14-3-1-2-13/h4-5H,3H2",InChIKey=CTETYYAZBPJBHE-UHFFFAOYSA-N,ClC1=CC(Cl)=C(Cl)C=C1OCC#CI,"InChI=1S/C9H4Cl3IO/c10-6-4-8(12)9(5-7(6)11)14-3-1-2-13/h4-5H,3H2",IC#CC([H])([H])Oc1c([H])c(c(c([H])c1Cl)Cl)Cl,-2.12031,1.0769,0.32118,FALSE
1095,Hydralazine,DB01275,approved,"InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)",InChIKey=RPTUSVTUFVMDQK-UHFFFAOYSA-N,NNC1=NN=CC2=CC=CC=C12,"InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)",N([H])(c(c1c(c([H])n2)c([H])c([H])c([H])c1[H])n2)N([H])[H],-2.12284,1.07677,0.321142,FALSE
539,Midazolam,DB00683,approved; illicit,"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",InChIKey=DDLIGBOFAVUZHB-UHFFFAOYSA-N,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12,"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",Clc(c([H])c1[H])c([H])c(C(c2c([H])c([H])c([H])c([H])c2F)=NC([H])([H])c(c([H])nc3C([H])([H])[H])n34)c14,-2.12924,1.07645,0.321045,FALSE
115,Pregabalin,DB00230,approved; illicit; investigational,"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",InChIKey=AYXYPKUFHZROOJ-ZETCQYMHSA-N,CC(C)C[C@H](CN)CC(O)=O,"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",[O-]C(C([H])([H])[C@@]([H])(C([H])([H])[N+]([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])=O,-2.14451,1.07567,0.320815,FALSE
182,Dapiprazole,DB00298,approved,"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",InChIKey=RFWZESUMWJKKRN-UHFFFAOYSA-N,CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1,"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",N1(C([H])([H])C([H])([H])c2nnc(C([H])([H])C([H])([H])C([H])([H])C3([H])[H])n23)C([H])([H])C([H])([H])N(c4c([H])c([H])c([H])c([H])c4C([H])([H])[H])C([H])([H])C1([H])[H],-2.14911,1.07544,0.320745,FALSE
447,Lisuride,DB00589,approved,"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",InChIKey=BKRGVLQUQGGVSM-KBXCAEBGSA-N,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC,"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",O=C(N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])N([H])[C@@]([H])(C([H])=C(c1c(c2c([H])c([H])c1[H])c(c([H])n2[H])C3([H])[H])[C@@]34[H])C([H])([H])N4C([H])([H])[H],-2.15874,1.07495,0.3206,FALSE
810,Desloratadine,DB00967,approved; investigational,"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",InChIKey=JAUOIFJMECXRGI-UHFFFAOYSA-N,ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1,"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/p+1",Clc(c([H])c1[H])c([H])c2c1\C(\c3c(c([H])c([H])c([H])n3)C([H])([H])C2([H])[H])=C(/C([H])([H])C([H])([H])[N+]4([H])[H])\C([H])([H])C4([H])[H],-2.16061,1.07486,0.320571,FALSE
1438,Eribulin,DB08871,approved; investigational,"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/h19,2
3-39,43H,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",InChIKey=UFNVPOGXISZXJD-WVMZDRIUSA-N,[H][C@@]12O[C@@]3([H])CCC4CC(=O)C[C@H]5[C@H](C[C@H]6O[C@H](C[C@@H](C)C6=C)CC[C@@H]6O[C@H](CC6=C)CC[C@@]67C[C@@H](O[C@H]1[C@@H](O6)[C@@]3([H])O4)[C@@H]2O7)O[C@H](C[C@H](O)CN)[C@@H]5OC,"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/h19,2
3-39,43H,2-3,5-18,41H2,1,4H3/p+1/t19-,23+,24+,25+,26+,27+,28+,29-,30-,31+,32-,33-,34-,35-,36+,37-,38-,39+,40+/m1/s1","[C@]1([H])(OC([H])([H])[H])[C@]2([H])[C@]([H])(C([H])([H])[C@]([H])(C(=C([H])[H])[C@]([H])(C([H])([H])[H])C3([H])[H])O[C@@]3([H])C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C4([H])[H])O[C@@]4([H])C(
[H])([H])C([H])([H])[C@@](O[C@@]5([H])[C@]([C@@]6([H])C([H])([H])C7([H])[H])([H])O[C@]7([H])C([H])([H])C(=O)C2([H])[H])(O8)C([H])([H])[C@@]([H])(O[C@]5([H])[C@]9([H])O6)[C@]89[H])O[C@]1([H])C([H])([H]
)[C@]([H])(O[H])C([H])([H])[N+]([H])([H])[H]",-2.16096,1.07484,0.320566,FALSE
1063,Sevoflurane,DB01236,approved,"InChI=1S/C4H3F7O/c5-1-12-2(3(6,7)8)4(9,10)11/h2H,1H2",InChIKey=DFEYYRMXOJXZRJ-UHFFFAOYSA-N,FCOC(C(F)(F)F)C(F)(F)F,"InChI=1S/C4H3F7O/c5-1-12-2(3(6,7)8)4(9,10)11/h2H,1H2",FC(C([H])(C(F)(F)F)OC([H])([H])F)(F)F,-2.17238,1.07426,0.320393,FALSE
1470,Chlorcyclizine,DB08936,approved,"InChI=1/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",InChIKey=WFNAKBGANONZEQ-UHFFFAOYNA-N,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,"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/p+1/t18-/m1/s1",N(C([H])([H])C1([H])[H])(C([H])([H])C([H])([H])[N+]1([H])C([H])([H])[H])[C@]([H])(c2c([H])c([H])c([H])c([H])c2[H])c3c([H])c([H])c(c([H])c3[H])Cl,-2.18789,1.07347,0.320159,FALSE
694,Donepezil,DB00843,approved,"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",InChIKey=ADEBPBSSDYVVLD-UHFFFAOYSA-N,COC1=C(OC)C=C2C(=O)C(CC3CCN(CC4=CC=CC=C4)CC3)CC2=C1,"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/p+1/t20-/m1/s1",O=C(c(c([H])c(c(c1[H])OC([H])([H])[H])OC([H])([H])[H])c1C2([H])[H])[C@]2([H])C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])[N@+]3([H])C([H])([H])c4c([H])c([H])c([H])c([H])c4[H])C([H])([H])C3([H])[H],-2.19449,1.07314,0.320059,FALSE
1379,Sulfaphenazole,DB06729,approved,"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",InChIKey=QWCJHSGMANYXCW-UHFFFAOYSA-N,NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=NN1C1=CC=CC=C1,"InChI=1S/C15H13N4O2S/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/h1-11H,16H2/q-1",S(c1c([H])c([H])c(c([H])c1[H])N([H])[H])([N-]c(c([H])c([H])n2)n2c3c([H])c([H])c([H])c([H])c3[H])(=O)=O,-2.20127,1.0728,0.319957,FALSE
1242,Molindone,DB01618,approved,"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",InChIKey=KLPWJLBORRMFGK-UHFFFAOYSA-N,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2,"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/t12-/m0/s1",O1C([H])([H])C([H])([H])N(C([H])([H])C1([H])[H])C([H])([H])[C@@]2([H])C(c(c(C([H])([H])C([H])([H])[H])c(C([H])([H])[H])n3[H])c3C([H])([H])C2([H])[H])=O,-2.20388,1.07266,0.319917,FALSE
637,Marimastat,DB00786,approved; investigational,"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",InChIKey=OCSMOTCMPXTDND-OUAUKWLOSA-N,CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C,"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",O([H])[C@]([H])(C(N([H])O[H])=O)[C@]([H])(C(N([H])[C@]([H])(C(N([H])C([H])([H])[H])=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],-2.20703,1.0725,0.31987,FALSE
839,Frovatriptan,DB00998,approved; investigational,"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",InChIKey=XPSQPHWEGNHMSK-SECBINFHSA-N,CN[C@@H]1CCC2=C(C1)C1=C(N2)C=CC(=C1)C(N)=O,"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",O=C(c(c([H])c([H])c(c1c(c2C([H])([H])C([H])([H])[C@@]3([H])N([H])C([H])([H])[H])C3([H])[H])n2[H])c1[H])N([H])[H],-2.20871,1.07242,0.319844,FALSE
906,Promethazine,DB01069,approved,"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",InChIKey=PWWVAXIEGOYWEE-UHFFFAOYSA-N,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C,"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/p+2/t13-/m1/s1",S1c(c([H])c([H])c([H])c2[H])c2[N+]([H])(c3c1c([H])c([H])c([H])c3[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[N+]([H])(C([H])([H])[H])C([H])([H])[H],-2.20945,1.07238,0.319833,FALSE
304,Lindane,DB00431,approved; withdrawn,"InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5+,6+",InChIKey=JLYXXMFPNIAWKQ-GNIYUCBRSA-N,Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl,"InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5+,6+",[C@@]1([H])(Cl)[C@@]([H])(Cl)[C@]([H])(Cl)[C@@]([H])(Cl)[C@@]([H])(Cl)[C@]1([H])Cl,-2.2114,1.07228,0.319804,FALSE
440,Voriconazole,DB00582,approved; investigational,"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",InChIKey=BCEHBSKCWLPMDN-MGPLVRAMSA-N,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,"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",Fc1c([H])c(c([H])c([H])c1[C@@](C([H])([H])n2c([H])nc([H])n2)([C@]([H])(c3c(c([H])nc([H])n3)F)C([H])([H])[H])O[H])F,-2.22999,1.07134,0.319523,FALSE
581,Nitroglycerin,DB00727,approved; investigational,"InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2",InChIKey=SNIOPGDIGTZGOP-UHFFFAOYSA-N,[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O,"InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2",O(C([H])(C([H])([H])O[N+](=O)[O-])C([H])([H])O[N+](=O)[O-])[N+](=O)[O-],-2.23976,1.07085,0.319375,FALSE
396,Cefdinir,DB00535,approved,"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",InChIKey=RTXOFQZKPXMALH-GHXIOONMSA-N,[H][C@]12SCC(C=C)=C(N1C(=O)[C@H]2NC(=O)C(=N/O)\C1=CSC(N)=N1)C(O)=O,"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)/p-1/b18-7-/t8-,12-/m1/s1",S1C([H])([H])C(C([H])=C([H])[H])=C(C(=O)[O-])N2[C@@]1([H])[C@@]([H])(C2=O)N([H])C(\C(\c(c3[H])nc(N([H])[H])s3)=N/O[H])=O,-2.24217,1.07072,0.319339,FALSE
1230,Pivmecillinam,DB01605,approved,"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",InChIKey=NPGNOVNWUSPMDP-UTEPHESZSA-N,[H]C(=N[C@@H]1C(=O)N2[C@@H](C(=O)OCOC(=O)C(C)(C)C)C(C)(C)S[C@]12[H])N1CCCCCC1,"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/p+1/b22-12+/t14-,15+,17-/m1/s1","[C@]1([H])(\N=C([H])\[N+]2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C(=O)N3[C@]1([H])SC(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C(=O)OC([H])([H])OC(=O)C(C([H])([H])[H])(C
([H])([H])[H])C([H])([H])[H]",-2.24873,1.07039,0.319239,FALSE
442,Enalapril,DB00584,approved,"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",InChIKey=GBXSMTUPTTWBMN-XIRDDKMYSA-N,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O,"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)/p-1/t14-,16-,17-/m0/s1",N1(C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C([O-])=O)C(=O)[C@]([H])(C([H])([H])[H])N([H])[C@@]([H])(C([H])([H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C(OC([H])([H])C([H])([H])[H])=O,-2.25269,1.07019,0.31918,FALSE
175,Chlorambucil,DB00291,approved,"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)",InChIKey=JCKYGMPEJWAADB-UHFFFAOYSA-N,OC(=O)CCCC1=CC=C(C=C1)N(CCCl)CCCl,"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)/p-1",ClC([H])([H])C([H])([H])N(C([H])([H])C([H])([H])Cl)c1c([H])c([H])c(c([H])c1[H])C([H])([H])C([H])([H])C([H])([H])C(=O)[O-],-2.25385,1.07013,0.319162,FALSE
462,Cisapride,DB00604,approved; investigational; withdrawn,"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)/t20-,22+/m1/s1",InChIKey=DCSUBABJRXZOMT-IRLDBZIGSA-N,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC,"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)/t20-,22+/m1/s1",c1(c([H])c(Cl)c(N([H])[H])c([H])c1OC([H])([H])[H])C(=O)N([H])[C@]2([H])C([H])([H])C([H])([H])N(C([H])([H])[C@]2([H])OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])Oc(c([H])c3[H])c([H])c([H])c3F,-2.25682,1.06998,0.319117,FALSE
427,Succimer,DB00566,approved,"InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)",InChIKey=ACTRVOBWPAIOHC-UHFFFAOYSA-N,OC(=O)C(S)C(S)C(O)=O,"InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)/p-2/t1-,2-/m0/s1",S([H])[C@]([H])(C(=O)[O-])[C@@]([H])(C(=O)[O-])S[H],-2.25907,1.06987,0.319083,FALSE
1020,Desflurane,DB01189,approved,"InChI=1S/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H",InChIKey=DPYMFVXJLLWWEU-UHFFFAOYSA-N,FC(F)OC(F)C(F)(F)F,"InChI=1S/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H/t1-/m1/s1",F[C@@]([H])(C(F)(F)F)OC([H])(F)F,-2.26103,1.06977,0.319053,FALSE
73,Lorazepam,DB00186,approved,"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)",InChIKey=DIWRORZWFLOCLC-UHFFFAOYSA-N,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,"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)/t15-/m0/s1",Clc(c([H])c([H])c1c2C(c3c([H])c([H])c([H])c([H])c3Cl)=N[C@]([H])(C(N1[H])=O)O[H])c2[H],-2.26185,1.06973,0.319041,FALSE
1241,Alverine,DB01616,approved,"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",InChIKey=ZPFXAOWNKLFJDN-UHFFFAOYSA-N,CCN(CCCC1=CC=CC=C1)CCCC1=CC=CC=C1,"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/p+1",[N+]([H])(C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])([H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H],-2.27204,1.06921,0.318887,FALSE
681,Diazepam,DB00829,approved; illicit,"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",InChIKey=AAOVKJBEBIDNHE-UHFFFAOYSA-N,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,"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",Clc(c([H])c([H])c1c2C(c3c([H])c([H])c([H])c([H])c3[H])=NC([H])([H])C(N1C([H])([H])[H])=O)c2[H],-2.275,1.06906,0.318842,FALSE
394,Cyclophosphamide,DB00531,approved; investigational,"InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)",InChIKey=CMSMOCZEIVJLDB-UHFFFAOYSA-N,ClCCN(CCCl)P1(=O)NCCCO1,"InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)/t14-/m0/s1",ClC([H])([H])C([H])([H])N(C([H])([H])C([H])([H])Cl)P1(N([H])C([H])([H])C([H])([H])C([H])([H])O1)=O,-2.28001,1.0688,0.318766,FALSE
1012,Ifosfamide,DB01181,approved,"InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)",InChIKey=HOMGKSMUEGBAAB-UHFFFAOYSA-N,ClCCNP1(=O)OCCCN1CCCl,"InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)/t14-/m0/s1",ClC([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])O1)P1(N([H])C([H])([H])C([H])([H])Cl)=O,-2.28001,1.0688,0.318766,FALSE
635,Estradiol,DB00783,approved; investigational,"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",InChIKey=VOXZDWNPVJITMN-ZBRFXRBCSA-N,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,"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",O([H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]([H])([C@@]2([H])[C@@]([H])(c3c(c([H])c(c([H])c3[H])O[H])C([H])([H])C2([H])[H])C([H])([H])C4([H])[H])[C@@]14C([H])([H])[H],-2.29668,1.06796,0.318514,FALSE
198,Zolmitriptan,DB00315,approved; investigational,"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",InChIKey=ULSDMUVEXKOYBU-ZDUSSCGKSA-N,CN(C)CCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12,"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",c1([H])c(c([H])c([H])c(n([H])c([H])c2C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])c12)C([H])([H])[C@@]3([H])C([H])([H])OC(=O)N3[H],-2.30193,1.06769,0.318435,FALSE
1189,Glutethimide,DB01437,approved; illicit,"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)",InChIKey=JMBQKKAJIKAWKF-UHFFFAOYSA-N,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1,"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)/t13-/m0/s1",O=C1[C@@](c2c([H])c([H])c([H])c([H])c2[H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(N1[H])=O,-2.31044,1.06726,0.318306,FALSE
722,Conivaptan,DB00872,approved; investigational,"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)",InChIKey=IKENVDNFQMCRTR-UHFFFAOYSA-N,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1,"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)",O=C(c1c([H])c([H])c(c([H])c1[H])N([H])C(c2c([H])c([H])c([H])c([H])c2c3c([H])c([H])c([H])c([H])c3[H])=O)N4c5c(c([H])c([H])c([H])c5[H])c(c6C([H])([H])C4([H])[H])n([H])c(C([H])([H])[H])n6,-2.31459,1.06705,0.318243,FALSE
1307,Vandetanib,DB05294,approved,"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)",InChIKey=UHTHHESEBZOYNR-UHFFFAOYSA-N,COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1,"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)/p+1",c12c(nc([H])nc1N([H])c3c([H])c([H])c(Br)c([H])c3F)c([H])c(OC([H])([H])[C@@]([H])(C([H])([H])C4([H])[H])C([H])([H])C([H])([H])[N@+]4([H])C([H])([H])[H])c(OC([H])([H])[H])c2[H],-2.31693,1.06693,0.318208,FALSE
183,Penciclovir,DB00299,approved,"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)",InChIKey=JNTOCHDNEULJHD-UHFFFAOYSA-N,NC1=NC(=O)C2=C(N1)N(CCC(CO)CO)C=N2,"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)",O([H])C([H])([H])C([H])(C([H])([H])O[H])C([H])([H])C([H])([H])n1c([H])nc(c(nc(N([H])[H])n2)O[H])c12,-2.33791,1.06587,0.31789,FALSE
887,Abacavir,DB01048,approved; investigational,"InChI=1S/C14H18N6O/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/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1",InChIKey=MCGSCOLBFJQGHM-SCZZXKLOSA-N,NC1=NC2=C(N=CN2[C@@H]2C[C@H](CO)C=C2)C(NC2CC2)=N1,"InChI=1S/C14H18N6O/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/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1",c12c(nc(nc1N([H])C3([H])C([H])([H])C3([H])[H])N([H])[H])n(c([H])n2)[C@@]4([H])C([H])=C([H])[C@@]([H])(C([H])([H])O[H])C4([H])[H],-2.3437,1.06557,0.317802,FALSE
256,Mexiletine,DB00379,approved,"InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3",InChIKey=VLPIATFUUWWMKC-UHFFFAOYSA-N,CC(N)COC1=C(C)C=CC=C1C,"InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3/p+1/t10-/m0/s1",O(c1c(C([H])([H])[H])c([H])c([H])c([H])c1C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[N+]([H])([H])[H],-2.34588,1.06546,0.317769,FALSE
1235,Valganciclovir,DB01610,approved; investigational,"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",InChIKey=WPVFJKSGQUFQAP-GKAPJAKFSA-N,CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1NC(N)=NC2=O,"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)/p+1/t8-,9-/m0/s1",O(C([H])([H])n1c([H])nc(c(nc(N([H])[H])n2)O[H])c12)[C@@]([H])(C([H])([H])O[H])C([H])([H])OC([C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[N+]([H])([H])[H])=O,-2.34773,1.06537,0.317741,FALSE
28,L-Cystine,DB00138,approved; nutraceutical,"InChI=1/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-/s2",InChIKey=LEVWYRKDKASIDU-SEFKMRKONA-N,N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O,"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)/p-2/t3-,4-/m0/s1",C([O-])(=O)[C@]([H])(C([H])([H])SSC([H])([H])[C@]([H])(N([H])[H])C([O-])=O)N([H])[H],-2.35167,1.06517,0.317682,FALSE
755,Zonisamide,DB00909,approved; investigational,"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)",InChIKey=UBQNRHZMVUUOMG-UHFFFAOYSA-N,NS(=O)(=O)CC1=NOC2=CC=CC=C12,"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)",S(C([H])([H])c(c1c(c([H])c([H])c([H])c1[H])o2)n2)(N([H])[H])(=O)=O,-2.35335,1.06508,0.317656,FALSE
1305,Ibudilast,DB05266,approved; investigational,"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",InChIKey=ZJVFLBOZORBYFE-UHFFFAOYSA-N,CC(C)C(=O)C1=C2C=CC=CN2N=C1C(C)C,"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",O=C(C([H])(C([H])([H])[H])C([H])([H])[H])c(c(c([H])c([H])c([H])c1[H])n12)c(C([H])(C([H])([H])[H])C([H])([H])[H])n2,-2.35711,1.06489,0.317599,FALSE
1198,Delorazepam,DB01511,approved; experimental; illicit,"InChI=1S/C15H10Cl2N2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)",InChIKey=CHIFCDOIPRCHCF-UHFFFAOYSA-N,ClC1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1,"InChI=1S/C15H10Cl2N2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)",Clc(c([H])c([H])c1c2C(c3c([H])c([H])c([H])c([H])c3Cl)=NC([H])([H])C(N1[H])=O)c2[H],-2.36899,1.06429,0.31742,FALSE
1436,Estradiol valerate/Dienogest,DB08866,approved,"InChI=1S/C23H32O3.C20H25NO2/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;1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h7,9,14,18-21,24H,
3-6,8,10-13H2,1-2H3;12,17-18,23H,2-10H2,1H3/t18-,19-,20+,21+,23+;17-,18+,19+,20-/m11/s1",InChIKey=LRHSUZNWLAJWRT-GAJBHWORSA-N,[H][C@@]12CC[C@@](O)(CC#N)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H].[H][C@@]12CC[C@H](OC(=O)CCCC)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,"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","c1([H])c2c(C([H])([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]4([H])OC(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=O)c([H])
c(O[H])c1[H]",-2.37187,1.06414,0.317376,FALSE
232,Methylergometrine,DB00353,approved,"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",InChIKey=UNBRKDKAWYKMIV-QWQRMKEZSA-N,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO,"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",O=C([C@]([H])(C([H])=C(c1c(c2c([H])c([H])c1[H])c(c([H])n2[H])C3([H])[H])[C@@]34[H])C([H])([H])N4C([H])([H])[H])N([H])[C@]([H])(C([H])([H])O[H])C([H])([H])C([H])([H])[H],-2.37245,1.06411,0.317367,FALSE
1408,Sulfamoxole,DB08798,approved,"InChI=1S/C11H13N3O3S/c1-7-8(2)17-11(13-7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3,(H,13,14)",InChIKey=CYFLXLSBHQBMFT-UHFFFAOYSA-N,CC1=C(C)N=C(NS(=O)(=O)C2=CC=C(N)C=C2)O1,"InChI=1S/C11H13N3O3S/c1-7-8(2)17-11(13-7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3,(H,13,14)",S(c1c([H])c([H])c(c([H])c1[H])N([H])[H])(N([H])c2nc(C([H])([H])[H])c(C([H])([H])[H])o2)(=O)=O,-2.37772,1.06385,0.317287,FALSE
1072,Decamethonium,DB01245,approved,"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",InChIKey=MTCUAOILFDZKCO-UHFFFAOYSA-N,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C,"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","[N+](C([H])([H])[H])(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])[H])(C([H])([H])[H])C(
[H])([H])[H]",-2.3791,1.06378,0.317266,FALSE
642,Uracil mustard,DB00791,approved,"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)",InChIKey=IDPUKCWIGUEADI-UHFFFAOYSA-N,ClCCN(CCCl)C1=CNC(=O)NC1=O,"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)",ClC([H])([H])C([H])([H])N(c(c([H])nc(n1)O[H])c1O[H])C([H])([H])C([H])([H])Cl,-2.37922,1.06377,0.317265,FALSE
1231,Tazobactam,DB01606,approved,"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",InChIKey=LPQZKKCYTLCDGQ-WEDXCCLWSA-N,[H][C@@]12CC(=O)N1[C@@H](C(O)=O)[C@](C)(CN1C=CN=N1)S2(=O)=O,"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)/p-1/t7-,8+,10+/m1/s1",S1([C@]([H])(C([H])([H])C2=O)N2[C@@]([H])(C(=O)[O-])[C@]1(C([H])([H])[H])C([H])([H])n3c([H])c([H])nn3)(=O)=O,-2.39242,1.0631,0.317065,FALSE
489,Clofarabine,DB00631,approved; investigational,"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",InChIKey=WDDPHFBMKLOVOX-AYQXTPAHSA-N,[H][C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N)N=C(Cl)N=C12,"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",Clc(nc(c(c12)nc([H])n1[C@@]3([H])[C@]([H])([C@@]([H])([C@@]([H])(C([H])([H])O[H])O3)O[H])F)N([H])[H])n2,-2.39338,1.06305,0.31705,FALSE
1396,Plerixafor,DB06809,approved,"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",InChIKey=YIQPUIGJQJDJOS-UHFFFAOYSA-N,C(N1CCCNCCNCCCNCC1)C1=CC=C(CN2CCCNCCNCCCNCC2)C=C1,"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/p+4","C1([H])([H])C([H])([H])[N+]([H])([H])C([H])([H])C([H])([H])[N@+]([H])(C([H])([H])c2c([H])c([H])c(C([H])([H])[N@@+]3([H])C([H])([H])C([H])([H])[N+]([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H]
)([H])C([H])([H])N([H])C([H])([H])C([H])([H])C3([H])[H])c([H])c2[H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])N([H])C1([H])[H]",-2.39358,1.06304,0.317047,FALSE
1369,Methacholine,DB06709,approved,"InChI=1S/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1",InChIKey=NZWOPGCLSHLLPA-UHFFFAOYSA-N,CC(C[N+](C)(C)C)OC(C)=O,"InChI=1S/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1/t7-/m1/s1",C([H])([H])([H])[C@@]([H])(OC(C([H])([H])[H])=O)C([H])([H])[N+](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],-2.40115,1.06266,0.316932,FALSE
599,Modafinil,DB00745,approved; investigational,"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)",InChIKey=YFGHCGITMMYXAQ-UHFFFAOYSA-N,NC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1,"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-/m0/s1",S(C([H])([H])C(N([H])[H])=O)(C([H])(c1c([H])c([H])c([H])c([H])c1[H])c2c([H])c([H])c([H])c([H])c2[H])=O,-2.40347,1.06254,0.316897,FALSE
1393,Nepafenac,DB06802,approved,"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)",InChIKey=QEFAQIPZVLVERP-UHFFFAOYSA-N,NC(=O)CC1=CC=CC(C(=O)C2=CC=CC=C2)=C1N,"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)",c1([H])c([H])c([H])c(C(c2c([H])c([H])c([H])c(C([H])([H])C(N([H])[H])=O)c2N([H])[H])=O)c([H])c1[H],-2.40559,1.06243,0.316865,FALSE
505,Mitotane,DB00648,approved,"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",InChIKey=JWBOIMRXGHLCPP-UHFFFAOYSA-N,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,"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/t13-/m1/s1",ClC([H])([C@@]([H])(c1c([H])c([H])c([H])c([H])c1Cl)c2c([H])c([H])c(c([H])c2[H])Cl)Cl,-2.40699,1.06236,0.316844,FALSE
362,Zidovudine,DB00495,approved,"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",InChIKey=HBOMLICNUCNMMY-XLPZGREQSA-N,CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O,"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",O1[C@]([H])(C([H])([H])O[H])[C@]([H])(C([H])([H])[C@]1([H])N2C(N([H])C(C(C([H])([H])[H])=C2[H])=O)=O)N=[N+]=[N-],-2.41717,1.06184,0.31669,FALSE
12,Biotin,DB00121,approved; nutraceutical,"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",InChIKey=YBJHBAHKTGYVGT-ZKWXMUAHSA-N,[H][C@]12CS[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2,"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)/p-1/t6-,7-,9-/m0/s1",S1C([H])([H])[C@@]([H])([C@@]2([H])[C@]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)[O-])N([H])C(N2[H])=O,-2.42413,1.06149,0.316584,FALSE
794,Fexofenadine,DB00950,approved,"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)",InChIKey=RWTNPBWLLIMQHL-UHFFFAOYSA-N,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1,"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)/t29-/m0
/s1","O([H])C(c1c([H])c([H])c([H])c([H])c1[H])(c2c([H])c([H])c([H])c([H])c2[H])[C@]([H])(C([H])([H])C([H])([H])[N@@+]3([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(c4c([H])c([H])c(c([H])c4[H])C(C(=O)[O-]
)(C([H])([H])[H])C([H])([H])[H])O[H])C([H])([H])C3([H])[H]",-2.43732,1.06082,0.316384,FALSE
1250,Lincomycin,DB01627,approved,"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",InChIKey=OJMMVQQUTAEWLP-ISVUEQNNSA-N,[H][C@@]1(O[C@]([H])([C@H](NC(=O)C2C[C@@H](CCC)CN2C)[C@@H](C)O)[C@H](O)[C@H](O)[C@H]1O)SC,"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)/p+1/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1","S(C([H])([H])[H])[C@]([H])([C@@]([H])([C@]([H])([C@]([H])([C@@]1([H])[C@@]([H])([C@@]([H])(C([H])([H])[H])O[H])N([H])C([C@]2([H])C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[
N@@+]2([H])C([H])([H])[H])=O)O[H])O[H])O[H])O1",-2.44071,1.06065,0.316333,FALSE
313,Entecavir,DB00442,approved; investigational,"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",InChIKey=QDGZDCVAUDNJFG-FXQIFTODSA-N,NC1=NC(=O)C2=C(N1)N(C=N2)[C@H]1C[C@H](O)[C@@H](CO)C1=C,"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",O([H])[C@@]([H])(C1([H])[H])[C@@]([H])(C([H])([H])O[H])C(=C([H])[H])[C@@]1([H])n2c([H])nc(c(nc(N([H])[H])n3)O[H])c23,-2.45131,1.06011,0.316172,FALSE
392,Foscarnet,DB00529,approved,"InChI=1S/CH3O5P/c2-1(3)7(4,5)6/h(H,2,3)(H2,4,5,6)",InChIKey=ZJAOAACCNHFJAH-UHFFFAOYSA-N,OC(=O)P(O)(O)=O,"InChI=1S/CH3O5P/c2-1(3)7(4,5)6/h(H,2,3)(H2,4,5,6)/p-3",P(C(=O)[O-])(=O)([O-])[O-],-2.4547,1.05993,0.316121,FALSE
267,Ethopropazine,DB00392,approved,"InChI=1S/C19H24N2S/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",InChIKey=CDOZDBSBBXSXLB-UHFFFAOYSA-N,CCN(CC)C(C)CN1C2=CC=CC=C2SC2=CC=CC=C12,"InChI=1S/C19H24N2S/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/p+2/t15-/m1/s1",S1c(c([H])c([H])c([H])c2[H])c2[N+]([H])(c3c1c([H])c([H])c([H])c3[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[N+]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],-2.45864,1.05973,0.316061,FALSE
1459,Trametinib,DB08911,approved,"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)",InChIKey=LIRYPHYGHXZJBZ-UHFFFAOYSA-N,CN1C(=O)C(C)=C2N(C(=O)N(C3CC3)C(=O)C2=C1NC1=CC=C(I)C=C1F)C1=CC(NC(C)=O)=CC=C1,"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)",C(N(c1c([H])c([H])c([H])c(N([H])C(=O)C([H])([H])[H])c1[H])C(=O)N(C([H])(C2([H])[H])C2([H])[H])C3=O)(C3=C(N([H])c4c(F)c([H])c(I)c([H])c4[H])N(C([H])([H])[H])C5=O)=C5C([H])([H])[H],-2.47669,1.05882,0.315787,FALSE
1240,Aceprometazine,DB01615,approved,"InChI=1S/C19H22N2OS/c1-13(20(3)4)12-21-16-7-5-6-8-18(16)23-19-10-9-15(14(2)22)11-17(19)21/h5-11,13H,12H2,1-4H3",InChIKey=XLOQNFNTQIRSOX-UHFFFAOYSA-N,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C,"InChI=1S/C19H22N2OS/c1-13(20(3)4)12-21-16-7-5-6-8-18(16)23-19-10-9-15(14(2)22)11-17(19)21/h5-11,13H,12H2,1-4H3/p+2/t13-/m1/s1",S1c(c([H])c([H])c([H])c2[H])c2[N@+]([H])(c3c1c([H])c([H])c(C(C([H])([H])[H])=O)c3[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[N+]([H])(C([H])([H])[H])C([H])([H])[H],-2.47781,1.05876,0.315771,FALSE
114,Cefotiam,DB00229,approved,"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",InChIKey=QYQDKDWGWDOFFU-IUODEOHRSA-N,[H][C@]12SCC(CSC3=NN=NN3CCN(C)C)=C(N1C(=O)[C@H]2NC(=O)CC1=CSC(N)=N1)C(O)=O,"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",S1C([H])([H])C(C([H])([H])Sc(nnn2)n2C([H])([H])C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])[H])=C(C(=O)[O-])N3[C@@]1([H])[C@@]([H])(C3=O)N([H])C(C([H])([H])c(c4[H])nc(N([H])[H])s4)=O,-2.48229,1.05853,0.315703,FALSE
957,Proflavine,DB01123,approved,"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",InChIKey=WDVSHHCDHLJJJR-UHFFFAOYSA-N,NC1=CC2=NC3=C(C=CC(N)=C3)C=C2C=C1,"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",n1c(c([H])c(c([H])c2[H])N([H])[H])c2c([H])c3c1c([H])c(c([H])c3[H])N([H])[H],-2.48334,1.05848,0.315687,FALSE
938,Quinacrine,DB01103,approved,"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)",InChIKey=GPKJTRJOBQGKQK-UHFFFAOYSA-N,CCN(CC)CCCC(C)NC1=C2C=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2,"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)/p+2/t16-/m0/s1","Clc(c([H])c1[H])c([H])c(c1c(c2c3c([H])c([H])c(c2[H])OC([H])([H])[H])N([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[N+]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])[n+]3
[H]",-2.4843,1.05843,0.315672,FALSE
1256,Vorinostat,DB02546,approved; investigational,"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)",InChIKey=WAEXFXRVDQXREF-UHFFFAOYSA-N,ONC(=O)CCCCCCC(=O)NC1=CC=CC=C1,"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)",O=C(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(N([H])O[H])=O)N([H])c1c([H])c([H])c([H])c([H])c1[H],-2.48459,1.05842,0.315668,FALSE
6,Octreotide,DB00104,approved; investigational,"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",InChIKey=DEQANNDTNATYII-RRCPSWKPSA-N,C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@H](CC2=CNC3=C2C=CC=C3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)O)C(=O)N1,"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)/p+1/t28-,29+,34-,36+
,37+,38-,39-,40+,41+,42+/m1/s1","C(N([H])[C@@]([H])([C@@]([H])(C([H])([H])[H])O[H])C([H])([H])O[H])(=O)[C@]1([H])C([H])([H])SSC([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(N([H])[H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C(=O)N([H])[
C@@]([H])(C([H])([H])c3c([H])c([H])c([H])c([H])c3[H])C(=O)N([H])[C@]([H])(C([H])([H])c4c5c(c([H])c([H])c([H])c5[H])n([H])c4[H])C(=O)N([H])[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+]([H
])([H])[H])C(=O)N([H])[C@@]([H])([C@]([H])(C([H])([H])[H])O[H])C(=O)N1[H]",-2.48597,1.05835,0.315647,FALSE
784,Methantheline,DB00940,approved,"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",InChIKey=GZHFODJQISUKAY-UHFFFAOYSA-N,CC[N+](C)(CC)CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12,"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",O(C(C([H])(c1c(c([H])c([H])c([H])c1[H])O2)c3c2c([H])c([H])c([H])c3[H])=O)C([H])([H])C([H])([H])[N+](C([H])([H])[H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],-2.48629,1.05833,0.315642,FALSE
240,Vinorelbine,DB00361,approved; investigational,"InChI=1S/C45H54N4O8/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)4
1(52)56-7/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3/t28-,37-,38+,39+,42+,43+,44-,45+/m0/s1",InChIKey=GBABOYUKABKIAF-GHYRFKGUSA-N,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@@](CC)([C@@H](OC(C)=O)[C@@]2(O)C(=O)OC)[C@@]13[H])[C@]1(C[C@@]2([H])CN(CC(CC)=C2)CC2=C1NC1=CC=CC=C21)C(=O)OC,"InChI=1S/C45H54N4O8/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)4
1(52)56-7/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3/p+1/t28-,37-,38+,39+,42+,43+,44-,45+/m0/s1","c([H])(c([H])c([H])c1c2c(C([H])([H])[N@+]3([H])C([H])([H])[C@@]4([H])C([H])=C(C([H])([H])C([H])([H])[H])C3([H])[H])c(n1[H])[C@](c5c([H])c([C@]([C@]6(N7C([H])([H])[H])[H])(C([H])([H])C8([H])[H])[C@@]([
H])(N8C([H])([H])C([H])=C9[H])[C@]9(C([H])([H])C([H])([H])[H])[C@@]([H])(OC(C([H])([H])[H])=O)[C@@]6(O[H])C(OC([H])([H])[H])=O)c7c([H])c5OC([H])([H])[H])(C(OC([H])([H])[H])=O)C4([H])[H])c2[H]",-2.48654,1.05832,0.315638,FALSE
1145,Procaterol,DB01366,approved,"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)/t12-,16+/m0/s1",InChIKey=FKNXQNWAXFXVNW-BLLLJJGKSA-N,CC[C@H](NC(C)C)[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1,"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)/p+1/t12-,16+/m0/s1",O([H])[C@]([H])(c1c([H])c([H])c(c2c1c([H])c([H])c(n2)O[H])O[H])[C@]([H])(C([H])([H])C([H])([H])[H])[N+]([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],-2.48773,1.05826,0.31562,FALSE
227,Nitisinone,DB00348,approved; investigational,"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",InChIKey=OUBCNLGXQFSTLU-UHFFFAOYSA-N,[O-][N+](=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C1C(=O)CCCC1=O,"InChI=1S/C14H9F3NO5/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/h4-6H,1-3H2/q-1",FC(c(c([H])c([H])c1C([C-]2C(C([H])([H])C([H])([H])C([H])([H])C2=O)=O)=O)c([H])c1[N+](=O)[O-])(F)F,-2.48922,1.05818,0.315597,FALSE
1327,Asenapine,DB06216,approved,"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-",InChIKey=GMDCDXMAFMEDAG-BTJKTKAUSA-N,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1,"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/p+1/t14-,15+/m1/s1",Clc(c([H])c([H])c1c2[C@]([H])(C3([H])[H])[C@@]([H])(c4c(c([H])c([H])c([H])c4[H])O1)C([H])([H])[N@+]3([H])C([H])([H])[H])c2[H],-2.49097,1.05809,0.315571,FALSE
1036,Flumazenil,DB01205,approved,"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",InChIKey=OFBIFZUFASYYRE-UHFFFAOYSA-N,CCOC(=O)C1=C2CN(C)C(=O)C3=C(C=CC(F)=C3)N2C=N1,"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",Fc(c([H])c1[H])c([H])c(C(N(C([H])([H])[H])C([H])([H])c(c(C(=O)OC([H])([H])C([H])([H])[H])nc2[H])n23)=O)c13,-2.49354,1.05796,0.315532,FALSE
63,Fluvoxamine,DB00176,approved; investigational,"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+",InChIKey=CJOFXWAVKWHTFT-XSFVSMFZSA-N,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,"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/p+1",FC(c(c([H])c([H])c1C(C([H])([H])C([H])([H])C([H])([H])C([H])([H])OC([H])([H])[H])=NOC([H])([H])C([H])([H])[N+]([H])([H])[H])c([H])c1[H])(F)F,-2.49616,1.05783,0.315492,FALSE
844,Cromoglicic acid,DB01003,approved,"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)",InChIKey=IMZMKUWMOSJXDT-UHFFFAOYSA-N,OC(COC1=CC=CC2=C1C(=O)C=C(O2)C(O)=O)COC1=CC=CC2=C1C(=O)C=C(O2)C(O)=O,"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)/p-2",C1(=O)C([H])=C(C([O-])=O)Oc(c([H])c([H])c([H])c2OC([H])([H])C([H])(O[H])C([H])([H])Oc3c([H])c([H])c([H])c(OC(=C([H])C4=O)C(=O)[O-])c34)c12,-2.49797,1.05773,0.315465,FALSE
896,Norfloxacin,DB01059,approved,"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)",InChIKey=OGJPXUAPXNRGGI-UHFFFAOYSA-N,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1,"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)",Fc(c([H])c(C(C(C(=O)[O-])=C([H])N1C([H])([H])C([H])([H])[H])=O)c1c2[H])c2N3C([H])([H])C([H])([H])[N+]([H])([H])C([H])([H])C3([H])[H],-2.49919,1.05767,0.315446,FALSE
1056,Levomethadyl Acetate,DB01227,approved,"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",InChIKey=XBMIVRRWGCYBTQ-AVRDEDQJSA-N,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,"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/p+1/t18-,22-/m0/s1","O(C(C([H])([H])[H])=O)[C@@]([H])(C([H])([H])C([H])([H])[H])C(c1c([H])c([H])c([H])c([H])c1[H])(c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])[C@]([H])(C([H])([H])[H])[N+]([H])(C([H])([H])[H])C([H])([H])[H
]",-2.49941,1.05766,0.315443,FALSE
1186,Methadyl Acetate,DB01433,approved; illicit,"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",InChIKey=XBMIVRRWGCYBTQ-UHFFFAOYSA-N,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,"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/p+1/t18-,22-/m0/s1","O(C(C([H])([H])[H])=O)[C@@]([H])(C([H])([H])C([H])([H])[H])C(c1c([H])c([H])c([H])c([H])c1[H])(c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])[C@]([H])(C([H])([H])[H])[N+]([H])(C([H])([H])[H])C([H])([H])[H
]",-2.49941,1.05766,0.315443,FALSE
620,Olopatadine,DB00768,approved,"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-",InChIKey=JBIMVDZLSHOPLA-LSCVHKIXSA-N,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2,"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-",O1C([H])([H])c(c([H])c([H])c([H])c2[H])c2\C(=C([H])\C([H])([H])C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])[H])\c3c1c([H])c([H])c(C([H])([H])C(=O)[O-])c3[H],-2.5075,1.05725,0.31532,FALSE
409,Azelaic Acid,DB00548,approved,"InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)",InChIKey=BDJRBEYXGGNYIS-UHFFFAOYSA-N,OC(=O)CCCCCCCC(O)=O,"InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)/p-2",[O-]C(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)[O-])=O,-2.51053,1.0571,0.315274,FALSE
1232,Ticarcillin,DB01607,approved,"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",InChIKey=OHKOGUYZJXTSFX-KZFFXBSXSA-N,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](C(O)=O)C1=CSC=C1)C(O)=O,"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)/p-2/t7-,8-,9+,12-/m1/s1",S1C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C(=O)[O-])N2[C@@]1([H])[C@@]([H])(C2=O)N([H])C([C@]([H])(C(=O)[O-])c(c3[H])c([H])c([H])s3)=O,-2.51709,1.05676,0.315175,FALSE
624,Malathion,DB00772,approved; investigational,"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",InChIKey=JXSJBGJIGXNWCI-UHFFFAOYSA-N,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,"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/t8-/m0/s1",S([C@]([H])(C(=O)OC([H])([H])C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])C([H])([H])[H])P(OC([H])([H])[H])(OC([H])([H])[H])=S,-2.52967,1.05612,0.314984,FALSE
1282,Nebivolol,DB04861,approved; investigational,"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",InChIKey=KOHIRBRYDXPAMZ-UHFFFAOYSA-N,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2,"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/p+1/t17-,18+,21-,22-/m1/s1",Fc(c([H])c([H])c(c1C([H])([H])C([H])([H])[C@]2([H])[C@]([H])(C([H])([H])[N+]([H])([H])C([H])([H])[C@]([H])([C@@]3([H])C([H])([H])C([H])([H])c4c(c([H])c([H])c(c4[H])F)O3)O[H])O[H])O2)c1[H],-2.54955,1.05511,0.314682,FALSE
674,Disulfiram,DB00822,approved,"InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3",InChIKey=AUZONCFQVSMFAP-UHFFFAOYSA-N,CCN(CC)C(=S)SSC(=S)N(CC)CC,"InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3",S(C(N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])=S)SC(N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])=S,-2.54982,1.0551,0.314678,FALSE
223,Protriptyline,DB00344,approved,"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",InChIKey=BWPIARFWQZKAIA-UHFFFAOYSA-N,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12,"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/p+1",[N+]([H])([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1([H])c2c(c([H])c([H])c([H])c2[H])C([H])=C([H])c(c([H])c([H])c([H])c3[H])c13,-2.56379,1.05439,0.314466,FALSE
1347,Bosutinib,DB06616,approved,"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)",InChIKey=UBPYILGKFZZVDX-UHFFFAOYSA-N,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl,"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)/p+2","c1([H])[n+]([H])c(c([H])c(OC([H])([H])C([H])([H])C([H])([H])[N+]2([H])C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C2([H])[H])c(OC([H])([H])[H])c3[H])c3c(N([H])c4c([H])c(OC([H])([H])[H])c(Cl)c([H
])c4Cl)c1C#N",-2.57204,1.05397,0.314341,FALSE
174,Bleomycin,DB00290,approved,"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",InChIKey=OYVAGSVQBOHSSS-WXFSZRTFSA-O,"C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)C1=C(C)C(N)=NC(=N1)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@H](OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)C1=CN=CN1)C(=O)NCCC1=NC(=CS1)C
1=NC(=CS1)C(=O)NCCC[S+](C)C","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+2/t21-,22+,23+,24-,25-,29+,30-,34-,35-,36-,37+,38-,39-,40-,41-,42+,43+,53+,54-/m0/s1","s1c([H])c(c2nc(C(N([H])C([H])([H])C([H])([H])C([H])([H])[S+](C([H])([H])[H])C([H])([H])[H])=O)c([H])s2)nc1C([H])([H])C([H])([H])N([H])C([C@]([H])([C@@]([H])(C([H])([H])[H])O[H])N([H])C([C@@]([H])(C([H
])([H])[H])[C@@]([H])([C@@]([H])(C([H])([H])[H])N([H])C([C@]([H])([C@]([H])(c3c([H])n([H])c([H])n3)O[C@@]4([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C([H])([H])O[H])O4)O[H])O[H])O[C@]5([H])[C@]([
H])([C@@]([H])([C@]([H])([C@]([H])(C([H])([H])O[H])O5)O[H])OC(N([H])[H])=O)O[H])N([H])C(c6c(C([H])([H])[H])c(N([H])[H])nc([C@]([H])(C([H])([H])C(N([H])[H])=O)[N+]([H])([H])C([H])([H])[C@@]([H])(C(N([H
])[H])=O)N([H])[H])n6)=O)=O)O[H])=O)=O",-2.57537,1.0538,0.314291,FALSE
1173,Antrafenine,DB01419,approved,"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)",InChIKey=NWGGKKGAFZIVBJ-UHFFFAOYSA-N,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCOC(=O)C2=CC=CC=C2NC2=C3C=CC(=CC3=NC=C2)C(F)(F)F)CC1,"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)",FC(c(c([H])c([H])c([H])c1N(C([H])([H])C([H])([H])N2C([H])([H])C([H])([H])OC(c3c([H])c([H])c([H])c([H])c3N([H])c(c([H])c([H])n4)c5c4c([H])c(C(F)(F)F)c([H])c5[H])=O)C([H])([H])C2([H])[H])c1[H])(F)F,-2.57673,1.05373,0.31427,FALSE
441,L-Carnitine,DB00583,approved,"InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1",InChIKey=PHIQHXFUZVPYII-ZCFIWIBFSA-N,C[N+](C)(C)C[C@H](O)CC([O-])=O,"InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1",O([H])[C@]([H])(C([H])([H])C(=O)[O-])C([H])([H])[N+](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],-2.58044,1.05354,0.314214,FALSE
410,Zafirlukast,DB00549,approved; investigational,"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)",InChIKey=YEEZWCHGZNKEEK-UHFFFAOYSA-N,COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C,"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,(H2,32
,33,35,36)/p-1","S(c1c([H])c([H])c([H])c([H])c1C([H])([H])[H])([N-]C(c(c([H])c([H])c2C([H])([H])c(c([H])n3C([H])([H])[H])c4c3c([H])c([H])c(c4[H])N([H])C(=O)OC5([H])C([H])([H])C([H])([H])C([H])([H])C5([H])[H])c([H])c2O
C([H])([H])[H])=O)(=O)=O",-2.58235,1.05344,0.314185,FALSE
197,Capreomycin,DB00314,approved,"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)(H3,2
9,31,38)(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",InChIKey=VCOPTHOUUNAYKQ-WBTCAYNUSA-N,"[H][C@@]1(CCN=C(N)N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CNC(=O)C[C@@H](N)CCCN)NC(=O)[C@H](C)NC(=O)[C@@H](N)CNC1=O)=C/NC(N)=O.[H][C@@]1(CCN=C(N)N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CNC(=O)C[C@@H](N)CCCN)NC(=O
)[C@H](CO)NC(=O)[C@@H](N)CNC1=O)=C/NC(N)=O","InChI=1S/C25H44N14O8/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/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)/p+3/b15-9+/t11-,12-,13+,14-,16-,18-/m0/s1","O=C([C@]1([H])[C@@]2([H])C([H])([H])C([H])([H])[N+]([H])=C(N([H])[H])N2[H])N([H])C([H])([H])[C@@]([H])(C(N([H])[C@@]([H])(C([H])([H])O[H])C(N([H])[C@]([H])(C(N([H])\C(=C([H])\N([H])C(N([H])[H])=O)\C(N
1[H])=O)=O)C([H])([H])N([H])C(C([H])([H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])[N+]([H])([H])[H])[N+]([H])([H])[H])=O)=O)=O)N([H])[H]",-2.58976,1.05307,0.314072,FALSE
119,Reboxetine,DB00234,approved; investigational,"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",InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N,[H][C@]1(CNCCO1)[C@@H](OC1=CC=CC=C1OCC)C1=CC=CC=C1,"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/p+1/t18-,19-/m0/s1",O1C([H])([H])C([H])([H])[N+]([H])([H])C([H])([H])[C@@]1([H])[C@]([H])(c2c([H])c([H])c([H])c([H])c2[H])Oc3c([H])c([H])c([H])c([H])c3OC([H])([H])C([H])([H])[H],-2.59535,1.05278,0.313987,FALSE
1304,Ecabet,DB05265,approved; investigational,"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",InChIKey=IWCWQNVIUXZOMJ-MISYRCLQSA-N,[H][C@@]12CCC3=CC(C(C)C)=C(C=C3[C@@]1(C)CCC[C@@]2(C)C(O)=O)S(O)(=O)=O,"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)/p-1/t17-,19-,20-/m1/s1",S(c(c(C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c(C([H])([H])C1([H])[H])c2[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])[C@]3(C(=O)O[H])C([H])([H])[H])[C@@]13[H])c2[H])(=O)(=O)[O-],-2.59817,1.05264,0.313944,FALSE
773,Azacitidine,DB00928,approved; investigational,"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",InChIKey=NMUSYJAQQFHJEW-KVTDHHQDSA-N,NC1=NC(=O)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"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",O1[C@]([H])([C@@]([H])([C@@]([H])([C@@]1([H])C([H])([H])O[H])O[H])O[H])N2C([H])=NC(N([H])[H])=NC2=O,-2.59904,1.05259,0.313931,FALSE
436,Valaciclovir,DB00577,approved; investigational,"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",InChIKey=HDOVUKNUBWVHOX-QMMMGPOBSA-N,CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1NC(N)=NC2=O,"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)/p+1/t8-/m0/s1",O(C([H])([H])C([H])([H])OC([H])([H])n1c([H])nc(c(nc(N([H])[H])n2)O[H])c12)C([C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[N+]([H])([H])[H])=O,-2.60168,1.05246,0.313891,FALSE
1209,Metrizamide,DB01578,approved,"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",InChIKey=BAQCROVBDNBEEB-UBYUBLNFSA-N,CN(C(C)=O)C1=C(I)C(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)=C(I)C(NC(C)=O)=C1I,"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",Ic1c(c(c(c(c1C(N([H])[C@@]([H])([C@]([H])(O[H])O2)[C@]([H])([C@@]([H])([C@@]2([H])C([H])([H])O[H])O[H])O[H])=O)I)N([H])C(C([H])([H])[H])=O)I)N(C(C([H])([H])[H])=O)C([H])([H])[H],-2.60451,1.05231,0.313848,FALSE
816,Edetic Acid,DB00974,approved,"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)",InChIKey=KCXVZYZYPLLWCC-UHFFFAOYSA-N,OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O,"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)/p-3",[O-]C(C([H])([H])N(C([H])([H])C(=O)[O-])C([H])([H])C([H])([H])[N+]([H])(C([H])([H])C(=O)[O-])C([H])([H])C(=O)[O-])=O,-2.61384,1.05184,0.313707,FALSE
350,Gallamine Triethiodide,DB00483,approved,"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",InChIKey=REEUVFCVXKWOFE-UHFFFAOYSA-K,[I-].[I-].[I-].CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC,"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","O(c1c(c([H])c([H])c([H])c1OC([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])OC([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])[H])(C([H])([H])C
([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H]",-2.62023,1.05151,0.313609,FALSE
1312,Sertindole,DB06144,approved; withdrawn,"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)",InChIKey=GZKLJWGUPQBVJQ-UHFFFAOYSA-N,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2,"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)/p+1",Clc(c([H])c([H])c(c1c(c2[H])[C@@]([H])(C([H])([H])C([H])([H])[N@@+]3([H])C([H])([H])C([H])([H])N4C(N([H])C([H])([H])C4([H])[H])=O)C([H])([H])C3([H])[H])n2c5c([H])c([H])c(c([H])c5[H])F)c1[H],-2.62154,1.05145,0.31359,FALSE
184,Tenofovir,DB00300,approved; investigational,"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",InChIKey=SGOIRFVFHAKUTI-ZCFIWIBFSA-N,C[C@H](CN1C=NC2=C1N=CN=C2N)OCP(O)(O)=O,"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)/p-2/t6-/m1/s1",P(C([H])([H])O[C@]([H])(C([H])([H])[H])C([H])([H])n1c([H])nc(c(N([H])[H])nc([H])n2)c12)(=O)([O-])[O-],-2.62541,1.05125,0.313531,FALSE
943,Trilostane,DB01108,approved; investigational; withdrawn,"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",InChIKey=KVJXBPDAXMEYOA-CXANFOAXSA-N,[H][C@]12O[C@]11CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC(C#N)=C2O,"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",O1[C@]([H])(C(=C(C#N)C2([H])[H])O[H])[C@]1(C([H])([H])C([H])([H])[C@@]([H])([C@@]3([H])[C@@](C([H])([H])[H])([C@]([H])(C([H])([H])C3([H])[H])O[H])C([H])([H])C4([H])[H])[C@]45[H])[C@]25C([H])([H])[H],-2.63133,1.05095,0.313441,FALSE
1466,Dolutegravir,DB08930,approved,"InChI=1/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+/s2",InChIKey=RHWKPHLQXYSBKR-PJJZDBKBNA-N,[H][C@]12CN3C=C(C(=O)NCC4=CC=C(F)C=C4F)C(=O)C(O)=C3C(=O)N1[C@H](C)CCO2,"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)/p-1/t10-,15+/m1/s1",C1(=C([O-])C(=O)C(C(=O)N([H])C([H])([H])c2c(F)c([H])c(F)c([H])c2[H])=C3[H])N3C([H])([H])[C@]([H])(OC([H])([H])C([H])([H])[C@@]4([H])C([H])([H])[H])N4C1=O,-2.63143,1.05094,0.31344,FALSE
332,Sodium Tetradecyl Sulfate,DB00464,approved,"InChI=1S/C14H30O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17/h2-14H2,1H3,(H,15,16,17)",InChIKey=URLJMZWTXZTZRR-UHFFFAOYSA-N,CCCCCCCCCCCCCCOS(O)(=O)=O,"InChI=1S/C14H30O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17/h2-14H2,1H3,(H,15,16,17)/p-1",S(=O)(=O)([O-])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],-2.64016,1.0505,0.313307,FALSE
841,Cyclacillin,DB01000,approved,"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",InChIKey=HGBLNBBNRORJKI-WCABBAIRSA-N,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1(N)CCCCC1)C(O)=O,"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)/p-1/t8-,9+,11-/m1/s1",S1C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C(=O)[O-])N2[C@@]1([H])[C@@]([H])(C2=O)N([H])C(C3(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])N([H])[H])=O,-2.64118,1.05045,0.313291,FALSE
299,Famciclovir,DB00426,approved,"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)",InChIKey=GGXKWVWZWMLJEH-UHFFFAOYSA-N,CC(=O)OCC(CCN1C=NC2=CN=C(N)N=C12)COC(C)=O,"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)/p+1",O(C(C([H])([H])[H])=O)C([H])([H])C([H])(C([H])([H])OC(C([H])([H])[H])=O)C([H])([H])C([H])([H])n1c([H])[n+]([H])c(c([H])nc(N([H])[H])n2)c12,-2.6446,1.05027,0.313239,FALSE
641,Perindopril,DB00790,approved,"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",InChIKey=IPVQLZZIHOAWMC-QXKUPLGCSA-N,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,"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)/p-1/t12-,13-,14-,15-,16-/m0/s1","O=C([C@]([H])(C([H])([H])[H])N([H])[C@]([H])(C(=O)OC([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])N1[C@]([H])(C(=O)[O-])C([H])([H])[C@@]2([H])[C@]1([H])C([H])([H])C([H])([H])C([H])([H]
)C2([H])[H]",-2.65263,1.04986,0.313117,FALSE
457,Thiopental,DB00599,approved,"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)",InChIKey=IUJDSEJGGMCXSG-UHFFFAOYSA-N,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,"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)/t7-/m0/s1",S=C(N([H])C(C(C1=O)(C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])=O)N1[H],-2.657,1.04964,0.313051,FALSE
221,Cetirizine,DB00341,approved,"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)",InChIKey=ZKLPARSLTMPFCP-UHFFFAOYSA-N,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,"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",Clc(c([H])c([H])c1[C@@]([H])(c2c([H])c([H])c([H])c([H])c2[H])[N+]3([H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])OC([H])([H])C(=O)[O-])C([H])([H])C3([H])[H])c([H])c1[H],-2.65941,1.04952,0.313014,FALSE
121,Pipobroman,DB00236,approved,InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2,InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N,BrCCC(=O)N1CCN(CC1)C(=O)CCBr,InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2,BrC([H])([H])C([H])([H])C(N1C([H])([H])C([H])([H])N(C(C([H])([H])C([H])([H])Br)=O)C([H])([H])C1([H])[H])=O,-2.65948,1.04952,0.313013,FALSE
607,Isoflurane,DB00753,approved,"InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H",InChIKey=PIWKPBJCKXDKJR-UHFFFAOYSA-N,FC(F)OC(Cl)C(F)(F)F,"InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H/t1-/m1/s1",Cl[C@@]([H])(C(F)(F)F)OC([H])(F)F,-2.66649,1.04916,0.312907,FALSE
570,Nedocromil,DB00716,approved,"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)",InChIKey=RQTOOFIXOKYGAN-UHFFFAOYSA-N,CCCC1=C2N(CC)C(=CC(=O)C2=CC2=C1OC(=CC2=O)C(O)=O)C(O)=O,"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)/p-2",O1C(C(=O)[O-])=C([H])C(c(c([H])c(C(C([H])=C(C(=O)[O-])N2C([H])([H])C([H])([H])[H])=O)c23)c1c3C([H])([H])C([H])([H])C([H])([H])[H])=O,-2.67834,1.04855,0.312727,FALSE
1122,Ceftizoxime,DB01332,approved,"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",InChIKey=NNULBSISHYWZJU-LLKWHZGFSA-N,[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O,"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)/p-1/b17-7-/t8-,11-/m1/s1",S1C([H])([H])C([H])=C(C(=O)[O-])N2[C@@]1([H])[C@@]([H])(C2=O)N([H])C(\C(\c(c3[H])nc(N([H])[H])s3)=N/OC([H])([H])[H])=O,-2.68561,1.04818,0.312616,FALSE
1027,Estramustine,DB01196,approved,"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",InChIKey=FRPJXPJMRWBBIH-RBRWEJTLSA-N,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H],"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","C1([H])([H])C([H])([H])[C@]([H])(O[H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]([H])(c2c(C([H])([H])C3([H])[H])c([H])c(OC(=O)N(C([H])([H])C([H])([H])Cl)C([H])([H])C([H])([H])Cl)c([H])c2[H])[C@@
]34[H])[C@@]14[H]",-2.68902,1.04801,0.312565,FALSE
56,Cholecalciferol,DB00169,approved; nutraceutical,"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",InChIKey=QYSXJUFSXHHAJI-YRZJJWOYSA-N,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,"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","C1([H])([H])C([H])([H])C([H])([H])\C(=C([H])/C([H])=C(/C2([H])[H])\C(=C([H])[H])C([H])([H])C([H])([H])[C@]2([H])O[H])\[C@@]([H])(C([H])([H])C([H])([H])[C@@]3([H])[C@@]([H])(C([H])([H])C([H])([H])C([H]
)([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]13C([H])([H])[H]",-2.68939,1.04799,0.312559,FALSE
1301,Indacaterol,DB05039,approved,"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",InChIKey=QZZUEBNBZAPZLX-QFIPXVFZSA-N,CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1,"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)/p+1/t22-/m0/s1",O([H])[C@]([H])(c1c([H])c([H])c(c2c1c([H])c([H])c(n2)O[H])O[H])C([H])([H])[N+]([H])([H])C3([H])C([H])([H])c(c([H])c(C([H])([H])C([H])([H])[H])c(C([H])([H])C([H])([H])[H])c4[H])c4C3([H])[H],-2.69342,1.04779,0.312498,FALSE
312,Gemcitabine,DB00441,approved,"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",InChIKey=SDUQYLNIPVEERB-QPPQHZFASA-N,NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F,"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",FC([C@]([H])(N1C(N=C(C([H])=C1[H])N([H])[H])=O)O2)([C@@]([H])([C@@]2([H])C([H])([H])O[H])O[H])F,-2.69417,1.04775,0.312486,FALSE
1098,Lumiracoxib,DB01283,approved; investigational,"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)",InChIKey=KHPKQFYUPIUARC-UHFFFAOYSA-N,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1,"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)/p-1",c1(N([H])c2c(C([H])([H])C([O-])=O)c([H])c(C([H])([H])[H])c([H])c2[H])c(Cl)c([H])c([H])c([H])c1F,-2.69806,1.04755,0.312427,FALSE
1176,Nitroxoline,DB01422,approved,"InChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H",InChIKey=RJIWZDNTCBHXAL-UHFFFAOYSA-N,OC1=C2N=CC=CC2=C(C=C1)[N+]([O-])=O,"InChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H/p-1",[O-]c(c([H])c([H])c1[N+](=O)[O-])c2c1c([H])c([H])c([H])n2,-2.69937,1.04748,0.312407,FALSE
1088,Posaconazole,DB01263,approved; investigational,"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",InChIKey=RAGOYPUPXAKGKH-AGDNISCASA-N,CC[C@@H]([C@H](C)O)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OCC2CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,"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","Fc1c([H])c(c([H])c([H])c1[C@@]2(C([H])([H])n3c([H])nc([H])n3)C([H])([H])[C@]([H])(C([H])([H])Oc4c([H])c([H])c(c([H])c4[H])N5C([H])([H])C([H])([H])N(c6c([H])c([H])c(c([H])c6[H])N(C([H])=N7)C(N7[C@@]([H
])(C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])O[H])=O)C([H])([H])C5([H])[H])C([H])([H])O2)F",-2.7035,1.04727,0.312345,FALSE
415,Piroxicam,DB00554,approved; investigational,"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)",InChIKey=QYSPLQLAKJAUJT-UHFFFAOYSA-N,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O,"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)/p-1",c12c(S(=O)(=O)N(C([H])([H])[H])C(C(=O)N([H])c3c([H])c([H])c([H])c([H])n3)=C1[O-])c([H])c([H])c([H])c2[H],-2.70527,1.04718,0.312318,FALSE
623,Clidinium,DB00771,approved,"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/t17-,20?,23+",InChIKey=HOOSGZJRQIVJSZ-NNBUQUNQSA-N,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1,"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/t17-,20-,23+/m1/s1",[N@+]1(C2([H])[H])(C([H])([H])C([H])([H])[C@]([H])(C2([H])[H])[C@]([H])(OC(=O)C(c3c([H])c([H])c([H])c([H])c3[H])(c(c([H])c([H])c([H])c4[H])c4[H])O[H])C1([H])[H])C([H])([H])[H],-2.70726,1.04708,0.312288,FALSE
759,Anileridine,DB00913,approved; illicit,"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",InChIKey=LKYQLAWMNBFNJT-UHFFFAOYSA-N,CCOC(=O)C1(CCN(CCC2=CC=C(N)C=C2)CC1)C1=CC=CC=C1,"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/p+1",O(C([H])([H])C([H])([H])[H])C([C@](c1c([H])c([H])c([H])c([H])c1[H])(C([H])([H])C([H])([H])[N@+]2([H])C([H])([H])C([H])([H])c3c([H])c([H])c(c([H])c3[H])N([H])[H])C([H])([H])C2([H])[H])=O,-2.71314,1.04678,0.312198,FALSE
1461,Radium Ra 223 Dichloride,DB08913,approved; investigational,InChI=1S/2ClH.Ra/h2*1H;/q;;+2/p-2/i;;1-3,InChIKey=RWRDJVNMSZYMDV-SIUYXFDKSA-L,Cl[223Ra]Cl,InChI=1S/2ClH.Ra/h2*1H;/q;;+2/p-2,[Ra](Cl)Cl,-2.72223,1.04632,0.31206,FALSE
1453,Bedaquiline,DB08903,approved,"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",InChIKey=QUIJNHUBAXPXFS-XLJNKUFUSA-N,COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2,"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/p+2/t30-,32-/m1/s1","c1([H])c([n+]([H])c(OC([H])([H])[H])c([C@@]([H])(c2c([H])c([H])c([H])c([H])c2[H])[C@](O[H])(c3c(c([H])c([H])c([H])c4[H])c4c([H])c([H])c3[H])C([H])([H])C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])[H
])c5[H])c5c([H])c(Br)c1[H]",-2.72539,1.04616,0.312012,FALSE
640,Gadopentetate dimeglumine,DB00789,approved,"InChI=1S/C14H23N3O10.2C7H17NO5.Gd/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;2*1-8-2-4(10)6(12)7(13)5(11)3-9;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);2*4-13H
,2-3H2,1H3;/q;;;+3/p-3/t;2*4-,5+,6+,7+;/m.00./s1",InChIKey=LGMLJQFQKXPRGA-VPVMAENOSA-K,[Gd+3].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.OC(=O)CN(CCN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O)CC([O-])=O,"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)/p-3",[O-]C(C([H])([H])N(C([H])([H])C([H])([H])[N+]([H])(C([H])([H])C(=O)[O-])C([H])([H])C(=O)[O-])C([H])([H])C([H])([H])[N+]([H])(C([H])([H])C(=O)[O-])C([H])([H])C(=O)[O-])=O,-2.73382,1.04573,0.311884,FALSE
633,Polymyxin B Sulfate,DB00781,approved,"InChI=1S/C56H98N16O13/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/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)",InChIKey=WQVJHHACXVLGBL-UHFFFAOYSA-N,CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCN)NC1=O)C(C)O,"InChI=1S/C56H98N16O13/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/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)/p+5/t32-,33-,34-,36-,37-,38-,39-,40-,41-,42-,43+,45-,46-/m0/s1","C([H])([H])([H])C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(N([H])[C@]([H])(C(N([H])[C@]([H])(C(N([H])[C@]([H])(C(N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C([H])([H])C([H])([H])[N
+]([H])([H])[H])C(=O)N([H])[C@]([H])(C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C(=O)N([H])[C@@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@@]([H])(C([H])([H])C([H])([H])[N+]([
H])([H])[H])C(=O)N([H])[C@@]([H])(C([H])([H])C([H])([H])[N+]([H])([H])[H])C(=O)N([H])[C@@]([H])([C@@]([H])(O[H])C([H])([H])[H])C(=O)N([H])C([H])([H])C1([H])[H])=O)C([H])([H])C([H])([H])[N+]([H])([H])[
H])=O)[C@@]([H])(O[H])C([H])([H])[H])=O)C([H])([H])C([H])([H])[N+]([H])([H])[H])=O)C([H])([H])[H]",-2.73447,1.04569,0.311874,FALSE
170,Conjugated Estrogens,DB00286,approved,"InChI=1S/C18H22O5S.Na/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);/q;+1/p-1/t14-,15-,16+,18+;/m1./s1",InChIKey=VUCAHVBMSFIGAI-ZFINNJDLSA-M,[Na+].[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OS([O-])(=O)=O)C=C3CC[C@@]21[H],"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)/p-1/t14-,15-,16-,18+/m1/s1",c1([H])c([H])c([C@@]([H])(C([H])([H])C([H])([H])[C@@](C(=O)C([H])([H])C2([H])[H])(C([H])([H])[H])[C@]23[H])[C@@]3([H])C([H])([H])C4([H])[H])c4c([H])c1OS(=O)(=O)[O-],-2.7389,1.04547,0.311807,FALSE
118,Aminosalicylic Acid,DB00233,approved,"InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)",InChIKey=WUBBRNOQWQTFEX-UHFFFAOYSA-N,NC1=CC(O)=C(C=C1)C(O)=O,"InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)/p-1",O([H])c1c([H])c(c([H])c([H])c1C(=O)[O-])N([H])[H],-2.75094,1.04486,0.311624,FALSE
1108,Rolitetracycline,DB01301,approved,"InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,31,33-34,37-38H,4-5,9-12H2,1-3H3,(H,28,36)/t1
4-,15-,20-,26+,27-/m0/s1",InChIKey=HMEYVGGHISAPJR-IAHYZSEUSA-N,[H][C@@]12C[C@@]3([H])C(C(=O)C4=C(O)C=CC=C4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCN1CCCC1)=C(O)[C@H]2N(C)C,"InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,31,33-34,37-38H,4-5,9-12H2,1-3H3,(H,28,36)/p+
1/t14-,15-,20-,26+,27-/m0/s1","c([H])(c([H])c(c1c2[C@]([C@@]([H])(C([H])([H])[C@@]([C@@]([H])(C([O-])=C(C(N([H])C([H])([H])[N+]3([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])=O)C4=O)[N+]([H])(C([H])([H])[H])C([H])([H])[H])([C@@]
45O[H])[H])C(C1=O)=C5O[H])(O[H])C([H])([H])[H])O[H])c2[H]",-2.75274,1.04476,0.311596,FALSE
920,Pilocarpine,DB01085,approved,"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",InChIKey=QCHFTSOMWOSFHM-WPRPVWTQSA-N,CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O,"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",O1C([C@@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(C1([H])[H])C([H])([H])c2c([H])nc([H])n2C([H])([H])[H])=O,-2.75385,1.04471,0.311579,FALSE
569,Paroxetine,DB00715,approved; investigational,"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",InChIKey=AHOUBRCZNHFOSL-YOEHRIQHSA-N,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,"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/p+1/t14-,17-/m0/s1",Fc(c([H])c([H])c1[C@]([H])(C([H])([H])C([H])([H])[N+]2([H])[H])[C@]([H])(C([H])([H])Oc3c([H])c([H])c(c4c3[H])OC([H])([H])O4)C2([H])[H])c([H])c1[H],-2.76505,1.04414,0.311409,FALSE
1221,Nitrazepam,DB01595,approved,"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)",InChIKey=KJONHKAYOJNZEC-UHFFFAOYSA-N,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1,"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)",O=C(C([H])([H])N=C(c1c([H])c([H])c([H])c([H])c1[H])c2c3c([H])c([H])c(c2[H])[N+](=O)[O-])N3[H],-2.77863,1.04344,0.311203,FALSE
101,Eletriptan,DB00216,approved; investigational,"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",InChIKey=PWVXXGRKLHYWKM-LJQANCHMSA-N,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2,"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/p+1/t19-/m1/s1",S(c1c([H])c([H])c([H])c([H])c1[H])(C([H])([H])C([H])([H])c(c([H])c([H])c(c2c(c3[H])C([H])([H])[C@@]4([H])C([H])([H])C([H])([H])C([H])([H])[N@+]4([H])C([H])([H])[H])n3[H])c2[H])(=O)=O,-2.77925,1.04341,0.311193,FALSE
675,Ethynodiol,DB00823,approved,"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",InChIKey=ONKUMRGIYFNPJW-KIEAKMPYSA-N,[H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CC[C@H](OC(C)=O)C=C3CC[C@@]21[H],"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","O(C(C([H])([H])[H])=O)[C@@]1(C#C[H])C([H])([H])C([H])([H])[C@@]([H])([C@@]2([H])[C@@]([H])([C@]3([H])C(=C([H])[C@]([H])(C([H])([H])C3([H])[H])OC(C([H])([H])[H])=O)C([H])([H])C2([H])[H])C([H])([H])C4([
H])[H])[C@@]14C([H])([H])[H]",-2.79619,1.04255,0.310935,FALSE
888,Ibuprofen,DB01050,approved,"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)",InChIKey=HEFNNWSXXWATRW-UHFFFAOYSA-N,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O,"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)/p-1/t10-/m1/s1",[O-]C([C@]([H])(C([H])([H])[H])c(c([H])c([H])c1C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c1[H])=O,-2.80575,1.04206,0.31079,FALSE
530,Galantamine,DB00674,approved,"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",InChIKey=ASUTZQLVASHGKV-JDFRZJQESA-N,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3,"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",O1c2c(c(c([H])c([H])c2OC([H])([H])[H])C([H])([H])N3C([H])([H])[H])[C@@]4(C([H])([H])C3([H])[H])[C@]1([H])C([H])([H])[C@]([H])(C([H])=C4[H])O[H],-2.81052,1.04182,0.310718,FALSE
275,Griseofulvin,DB00400,approved,"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",InChIKey=DDUHZTYCFQRHIY-RBHXEPJQSA-N,COC1=CC(OC)=C(Cl)C2=C1C(=O)[C@]1(O2)[C@H](C)CC(=O)C=C1OC,"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",Clc(c(c([H])c1OC([H])([H])[H])OC([H])([H])[H])c(c1C([C@@]23C(=C([H])C(C([H])([H])[C@@]2([H])C([H])([H])[H])=O)OC([H])([H])[H])=O)O3,-2.82233,1.04122,0.310538,FALSE
807,Bromfenac,DB00963,approved,"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)",InChIKey=ZBPLOVFIXSTCRZ-UHFFFAOYSA-N,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1,"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)/p-1",Brc(c([H])c([H])c1C(c(c([H])c([H])c([H])c2C([H])([H])C(=O)[O-])c2N([H])[H])=O)c([H])c1[H],-2.82968,1.04084,0.310426,FALSE
969,Carvedilol,DB01136,approved; investigational,"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",InChIKey=OGHNVEJMJSYVRP-UHFFFAOYSA-N,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2,"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/p+2/t17-/m0/s1",O(C([H])([H])[C@]([H])(C([H])([H])[N+]([H])([H])C([H])([H])C([H])([H])Oc1c([H])c([H])c([H])c([H])c1OC([H])([H])[H])O[H])c2c([H])c([H])c([H])c3c2c4c(c([H])c([H])c([H])c4[H])[N+]3([H])[H],-2.84472,1.04007,0.310197,FALSE
533,Isoflurophate,DB00677,approved; withdrawn,"InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3",InChIKey=MUCZHBLJLSDCSD-UHFFFAOYSA-N,CC(C)OP(F)(=O)OC(C)C,"InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3",P(=O)(OC([H])(C([H])([H])[H])C([H])([H])[H])(OC([H])(C([H])([H])[H])C([H])([H])[H])F,-2.85634,1.03948,0.310021,FALSE
1028,Captopril,DB01197,approved,"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",InChIKey=FAKRSMQSSFJEIM-RQJHMYQMSA-N,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O,"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)/p-1/t6-,7+/m1/s1",S([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C(N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)[O-])=O,-2.86731,1.03892,0.309854,FALSE
116,Temazepam,DB00231,approved,"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",InChIKey=SEQDDYPDSLOBDC-UHFFFAOYSA-N,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1,"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/t15-/m1/s1",Clc(c([H])c1[H])c([H])c(C(c2c([H])c([H])c([H])c([H])c2[H])=N[C@@]([H])(C(N3C([H])([H])[H])=O)O[H])c13,-2.87115,1.03872,0.309795,FALSE
576,Lisinopril,DB00722,approved; investigational,"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",InChIKey=RLAWWYSOJDYHDC-BZSNNMDCSA-N,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O,"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)/p-1/t16-,17-,18-/m0/s1","O=C([C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+]([H])([H])[H])N([H])[C@]([H])(C(=O)[O-])C([H])([H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H
])C(=O)[O-]",-2.87533,1.03851,0.309731,FALSE
135,Dapsone,DB00250,approved; investigational,"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",InChIKey=MQJKPEGWNLWLTK-UHFFFAOYSA-N,NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1,"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",S(c1c([H])c([H])c(c([H])c1[H])N([H])[H])(c2c([H])c([H])c(c([H])c2[H])N([H])[H])(=O)=O,-2.87857,1.03835,0.309682,FALSE
358,Miglitol,DB00491,approved,"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",InChIKey=IBAQFPQHRJAVAV-ULAWRXDQSA-N,OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,"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",O([H])[C@@]([H])([C@@]([H])([C@]([H])(C([H])([H])N1C([H])([H])C([H])([H])O[H])O[H])O[H])[C@@]1([H])C([H])([H])O[H],-2.88265,1.03814,0.30962,FALSE
845,Ganciclovir,DB01004,approved; investigational,"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)",InChIKey=IRSCQMHQWWYFCW-UHFFFAOYSA-N,NC1=NC2=C(N=CN2COC(CO)CO)C(=O)N1,"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)",n1(C([H])([H])OC([H])(C([H])([H])O[H])C([H])([H])O[H])c([H])nc(c(O[H])nc(N([H])[H])n2)c12,-2.88682,1.03792,0.309556,FALSE
1445,Icosapent ethyl,DB08887,approved; nutraceutical,"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-",InChIKey=SSQPWTVBQMWLSZ-AAQCHOMXSA-N,CCOC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC,"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-","C([H])([H])(C([H])([H])[H])OC(=O)C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])/C([H])([H])\C([H])=C([H])/C([H])([H])\C([H])=C([H])/C([H])([H])\C([H])=C([H])/C([H])([H])\C([H])=C([H])/C([H])([H])C([H
])([H])[H]",-2.89249,1.03764,0.30947,FALSE
512,Trazodone,DB00656,approved; investigational,"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",InChIKey=PHLBKPHSAVXXEF-UHFFFAOYSA-N,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1,"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",Clc(c([H])c([H])c([H])c1N(C([H])([H])C([H])([H])N2C([H])([H])C([H])([H])C([H])([H])N3C(N4C(C([H])=C([H])C([H])=C4[H])=N3)=O)C([H])([H])C2([H])[H])c1[H],-2.89479,1.03752,0.309435,FALSE
1212,Sulfamerazine,DB01581,approved,"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)",InChIKey=QPPBRPIAZZHUNT-UHFFFAOYSA-N,CC1=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC=C1,"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)",S(c1c([H])c([H])c(c([H])c1[H])N([H])[H])(N([H])c2nc([H])c([H])c(C([H])([H])[H])n2)(=O)=O,-2.90667,1.03691,0.309254,FALSE
1316,Acetylcysteine,DB06151,approved,"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",InChIKey=PWKSKIMOESPYIA-BYPYZUCNSA-N,CC(=O)N[C@@H](CS)C(O)=O,"InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/p-1/t4-/m0/s1",S([H])C([H])([H])[C@@]([H])(C(=O)[O-])N([H])C(C([H])([H])[H])=O,-2.9109,1.03669,0.30919,FALSE
1203,Cloxazolam,DB01553,approved; investigational,"InChI=1S/C17H14Cl2N2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)",InChIKey=ZIXNZOBDFKSQTC-UHFFFAOYSA-N,ClC1=CC2=C(NC(=O)CN3CCOC23C2=CC=CC=C2Cl)C=C1,"InChI=1S/C17H14Cl2N2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)/t17-/m0/s1",Clc1c([H])c([H])c([H])c([H])c1[C@]2(c3c(c([H])c([H])c(c3[H])Cl)N([H])C(C4([H])[H])=O)N4C([H])([H])C([H])([H])O2,-2.91831,1.03632,0.309077,FALSE
77,Carbidopa,DB00190,approved,"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",InChIKey=QTAOMKOIBXZKND-PPHPATTJSA-N,O.C[C@@](CC1=CC(O)=C(O)C=C1)(NN)C(O)=O,"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)/p-1/t10-/m0/s1",c1(C([H])([H])[C@@](N([H])N([H])[H])(C([H])([H])[H])C(=O)[O-])c([H])c(O[H])c(O[H])c([H])c1[H],-2.92044,1.03621,0.309044,FALSE
1225,Tiaprofenic acid,DB01600,approved,"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)",InChIKey=GUHPRPJDBZHYCJ-UHFFFAOYSA-N,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1,"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)/p-1/t9-/m0/s1",s1c(C(c2c([H])c([H])c([H])c([H])c2[H])=O)c([H])c([H])c1[C@@]([H])(C(=O)[O-])C([H])([H])[H],-2.92724,1.03586,0.308941,FALSE
744,Triazolam,DB00897,approved,"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",InChIKey=JOFWLTCLBGQGBO-UHFFFAOYSA-N,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12,"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",Clc(c([H])c1[H])c([H])c(C(c2c([H])c([H])c([H])c([H])c2Cl)=NC([H])([H])c(nnc3C([H])([H])[H])n34)c14,-2.9321,1.03561,0.308866,FALSE
1287,Enoximone,DB04880,approved; investigational,"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)",InChIKey=ZJKNESGOIKRXQY-UHFFFAOYSA-N,CSC1=CC=C(C=C1)C(=O)C1=C(C)NC(=O)N1,"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)",S(C([H])([H])[H])c(c([H])c([H])c1C(c2c(C([H])([H])[H])nc(n2[H])O[H])=O)c([H])c1[H],-2.93843,1.03529,0.30877,FALSE
866,Amlexanox,DB01025,approved; investigational,"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)",InChIKey=SGRYPYWGNKJSDL-UHFFFAOYSA-N,CC(C)C1=CC2=C(OC3=NC(N)=C(C=C3C2=O)C(O)=O)C=C1,"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)/p-1",O1c2c(c([H])c(C(=O)[O-])c(N([H])[H])n2)C(c(c1c([H])c([H])c3C([H])(C([H])([H])[H])C([H])([H])[H])c3[H])=O,-2.94391,1.03501,0.308687,FALSE
788,Demecarium,DB00944,approved,"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",InChIKey=RWZVPVOZTJJMNU-UHFFFAOYSA-N,CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C,"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","O(C(N(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N(C([H])([H])[H])C(=O)Oc(c([H])c([H])c([H])c1[N+](C([H])([H])[H])(C([
H])([H])[H])C([H])([H])[H])c1[H])=O)c(c([H])c([H])c([H])c2[N+](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c2[H]",-2.95157,1.03462,0.30857,FALSE
868,Methoxyflurane,DB01028,approved,"InChI=1S/C3H4Cl2F2O/c1-8-3(6,7)2(4)5/h2H,1H3",InChIKey=RFKMCNOHBTXSMU-UHFFFAOYSA-N,COC(F)(F)C(Cl)Cl,"InChI=1S/C3H4Cl2F2O/c1-8-3(6,7)2(4)5/h2H,1H3",ClC([H])(C(OC([H])([H])[H])(F)F)Cl,-2.96374,1.03399,0.308384,FALSE
113,Enflurane,DB00228,approved,"InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H",InChIKey=JPGQOUSTVILISH-UHFFFAOYSA-N,FC(F)OC(F)(F)C(F)Cl,"InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H/t1-/m1/s1",Cl[C@@]([H])(C(OC([H])(F)F)(F)F)F,-2.96993,1.03368,0.30829,FALSE
915,Vigabatrin,DB01080,approved,"InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)",InChIKey=PJDFLNIOAUIZSL-UHFFFAOYSA-N,NC(CCC(O)=O)C=C,"InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m1/s1",[O-]C(C([H])([H])C([H])([H])[C@@]([H])(C([H])=C([H])[H])[N+]([H])([H])[H])=O,-2.97245,1.03355,0.308251,FALSE
1174,Testosterone Propionate,DB01420,approved,"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",InChIKey=PDMMFKSKQVNJMI-BLQWBTBKSA-N,[H][C@@]12CC[C@H](OC(=O)CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,"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","O(C(C([H])([H])C([H])([H])[H])=O)[C@@]([H])(C([H])([H])C1([H])[H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]([H])([C@]2(C([H])([H])[H])C(=C([H])C(C([H])([H])C2([H])[H])=O)C([H])([H])C3([H])[H])[
C@@]34[H])[C@@]14[H]",-2.97385,1.03348,0.30823,FALSE
314,Betamethasone,DB00443,approved,"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",InChIKey=UREBDLICKHMUKA-DVTGEIKXSA-N,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,"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","F[C@]([C@]1(C([H])([H])[H])C(=C([H])C(C([H])=C1[H])=O)C([H])([H])C2([H])[H])([C@]([H])(C3([H])[H])O[H])[C@]2([H])[C@]([H])(C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]4(C(C([H])([H])O[H])=O)O[H])[C@]34C(
[H])([H])[H]",-2.98693,1.03281,0.308031,FALSE
1061,Dexamethasone,DB01234,approved; investigational,"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",InChIKey=UREBDLICKHMUKA-CXSFZGCWSA-N,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,"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","F[C@]([C@]1(C([H])([H])[H])C(=C([H])C(C([H])=C1[H])=O)C([H])([H])C2([H])[H])([C@]([H])(C3([H])[H])O[H])[C@]2([H])[C@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]4(C(C([H])([H])O[H])=O)O[H])[C@]34C
([H])([H])[H]",-2.98693,1.03281,0.308031,FALSE
1103,Bevantolol,DB01295,approved,"InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3",InChIKey=HXLAFSUPPDYFEO-UHFFFAOYSA-N,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1,"InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3/p+1/t17-/m0/s1",O(c1c([H])c([H])c([H])c(C([H])([H])[H])c1[H])C([H])([H])[C@]([H])(C([H])([H])[N+]([H])([H])C([H])([H])C([H])([H])c2c([H])c([H])c(c(c2[H])OC([H])([H])[H])OC([H])([H])[H])O[H],-2.99565,1.03236,0.307898,FALSE
17,Spermine,DB00127,approved; nutraceutical,"InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2",InChIKey=PFNFFQXMRSDOHW-UHFFFAOYSA-N,NCCCNCCCCNCCCN,"InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2/p+4",[N+]([H])([H])(C([H])([H])C([H])([H])C([H])([H])[N+]([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+]([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+]([H])([H])[H],-2.99699,1.03229,0.307877,FALSE
1322,Silodosin,DB06207,approved,"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",InChIKey=PNCPYILNMDWPEY-QGZVFWFLSA-N,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F,"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)/p+2/t17-/m1/s1","FC(C([H])([H])Oc1c([H])c([H])c([H])c([H])c1OC([H])([H])C([H])([H])[N+]([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])c(c([H])c2C(N([H])[H])=O)c([H])c(C([H])([H])C([H])([H])[N@+]3([H])C([H])([H])C([H])(
[H])C([H])([H])O[H])c23)(F)F",-3.00238,1.03202,0.307795,FALSE
861,Isosorbide Mononitrate,DB01020,approved,"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",InChIKey=YWXYYJSYQOXTPL-SLPGGIOYSA-N,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O,"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",O1C([H])([H])[C@]([H])([C@]2([H])[C@@]1([H])[C@]([H])(C([H])([H])O2)O[H])O[N+](=O)[O-],-3.00892,1.03168,0.307695,FALSE
733,Isosorbide Dinitrate,DB00883,approved,"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",InChIKey=MOYKHGMNXAOIAT-JGWLITMVSA-N,[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O,"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",O1C([H])([H])[C@@]([H])([C@]2([H])[C@@]1([H])[C@@]([H])(C([H])([H])O2)O[N+](=O)[O-])O[N+](=O)[O-],-3.03013,1.0306,0.307372,FALSE
946,Cefuroxime,DB01112,approved,"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",InChIKey=JFPVXVDWJQMJEE-IZRZKJBUSA-N,[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CC=CO1)C(O)=O,"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)/p-1/b19-9-/t10-,14-/m1/s1",[C@@]1([H])(SC([H])([H])C(C([H])([H])OC(=O)N([H])[H])=C2C([O-])=O)N2C(=O)[C@@]1([H])N([H])C(\C(=N/OC([H])([H])[H])\c3c([H])c([H])c([H])o3)=O,-3.04811,1.02968,0.307097,FALSE
584,Thiabendazole,DB00730,approved,"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)",InChIKey=WJCNZQLZVWNLKY-UHFFFAOYSA-N,N1C2=CC=CC=C2N=C1C1=CSC=N1,"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)",s1c([H])nc(c1[H])c(n([H])c(c([H])c([H])c([H])c2[H])c23)n3,-3.06037,1.02905,0.30691,FALSE
525,Sumatriptan,DB00669,approved; investigational,"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",InChIKey=KQKPFRSPSRPDEB-UHFFFAOYSA-N,CNS(=O)(=O)CC1=CC2=C(NC=C2CCN(C)C)C=C1,"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",S(C([H])([H])c(c([H])c([H])c1c2c(c([H])n1[H])C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])c2[H])(N([H])C([H])([H])[H])(=O)=O,-3.06271,1.02893,0.306875,FALSE
127,Cladribine,DB00242,approved; investigational,"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",InChIKey=PTOAARAWEBMLNO-KVQBGUIXSA-N,NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](CO)O3)C2=NC(Cl)=N1,"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",Clc(nc(c(c12)nc([H])n1[C@@]3([H])C([H])([H])[C@@]([H])([C@@]([H])(C([H])([H])O[H])O3)O[H])N([H])[H])n2,-3.06772,1.02868,0.306798,FALSE
664,Fentanyl,DB00813,approved; illicit; investigational,"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",InChIKey=PJMPHNIQZUBGLI-UHFFFAOYSA-N,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1,"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/p+1",O=C(C([H])([H])C([H])([H])[H])N(c1c([H])c([H])c([H])c([H])c1[H])[C@]([H])(C([H])([H])C([H])([H])[N@+]2([H])C([H])([H])C([H])([H])c3c([H])c([H])c([H])c([H])c3[H])C([H])([H])C2([H])[H],-3.07332,1.02839,0.306713,FALSE
654,Colistin,DB00803,approved,"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)/t
29?,30-,31-,32+,33+,34+,35+,36+,37+,38+,39-,41+,42+/m1/s1",InChIKey=YKQOSKADJPQZHB-QNPLFGSASA-N,[H][C@]1(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)NC(=O)[C@H](CCNC1=O)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)CCCC(C)CC)[C@@H](C)O)[C@@H](C)O,"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)/p
+5/t29-,30+,31+,32-,33-,34-,35-,36-,37-,38-,39+,41-,42-/m0/s1","O=C([C@@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])N([H])C([C@]([H])(C([H])([H])C([H])([H])[N+]([H])([H])[H])N([H])C([C@]([H])(C([H])([H])C([H])([H])N([H])C([C@]([H])([C@@]([H])(C([H])([H]
)[H])O[H])N([H])C([C@]([H])(C([H])([H])C([H])([H])[N+]([H])([H])[H])N([H])C([C@]([H])(C([H])([H])C([H])([H])[N+]([H])([H])[H])N([H])C([C@]1([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])=O)=O)=O
)=O)N([H])C([C@]([H])(C([H])([H])C([H])([H])[N+]([H])([H])[H])N([H])C([C@]([H])([C@@]([H])(C([H])([H])[H])O[H])N([H])C([C@]([H])(C([H])([H])C([H])([H])[N+]([H])([H])[H])N([H])C(C([H])([H])C([H])([H])C
([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])=O)=O)=O)=O)=O)=O)N1[H]",-3.07762,1.02817,0.306647,FALSE
416,Lamotrigine,DB00555,approved; investigational,"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)",InChIKey=PYZRQGJRPPTADH-UHFFFAOYSA-N,NC1=NC(N)=C(N=N1)C1=C(Cl)C(Cl)=CC=C1,"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)",Clc1c(c([H])c([H])c([H])c1c(c(N([H])[H])nc(N([H])[H])n2)n2)Cl,-3.07886,1.02811,0.306628,FALSE
1025,Brinzolamide,DB01194,approved,"InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1",InChIKey=HCRKCZRJWPKOAR-JTQLQIEISA-N,CCN[C@H]1CN(CCCOC)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O,"InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/p+1/t10-/m0/s1",S1(c2c(c([H])c(S(N([H])[H])(=O)=O)s2)[C@]([H])(C([H])([H])N1C([H])([H])C([H])([H])C([H])([H])OC([H])([H])[H])[N+]([H])([H])C([H])([H])C([H])([H])[H])(=O)=O,-3.08379,1.02785,0.306553,FALSE
251,Treprostinil,DB00374,approved; investigational,"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",InChIKey=PAJMKGZZBBTTOY-ZFORQUDYSA-N,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1,"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)/p-1/t16-,17-,18+,19-,21+/m0/s1","c12c(C([H])([H])[C@]3([H])[C@@]([H])([C@@]([H])(C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C3([H])[H])C1([H])[H])c(OC([H])([H])C(=O
)[O-])c([H])c([H])c2[H]",-3.0842,1.02783,0.306547,FALSE
532,Benzyl Benzoate,DB00676,approved,"InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2",InChIKey=SESFRYSPDFLNCH-UHFFFAOYSA-N,O=C(OCC1=CC=CC=C1)C1=CC=CC=C1,"InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2",O(C(c1c([H])c([H])c([H])c([H])c1[H])=O)C([H])([H])c2c([H])c([H])c([H])c([H])c2[H],-3.08487,1.0278,0.306537,FALSE
639,Naproxen,DB00788,approved,"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",InChIKey=CMWTZPSULFXXJA-VIFPVBQESA-N,COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O,"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)/p-1/t9-/m0/s1",c1([H])c2c(c([H])c([H])c([C@]([H])(C([H])([H])[H])C([O-])=O)c2[H])c([H])c(OC([H])([H])[H])c1[H],-3.0907,1.0275,0.306448,FALSE
1096,Nelarabine,DB01280,approved; investigational,"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",InChIKey=IXOXBSCIXZEQEQ-UHTZMRCNSA-N,COC1=NC(N)=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,"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",O1[C@]([H])(C([H])([H])O[H])[C@]([H])([C@@]([H])([C@]1([H])n2c([H])nc(c(nc(N([H])[H])n3)OC([H])([H])[H])c23)O[H])O[H],-3.09077,1.0275,0.306447,FALSE
32,Glutathione,DB00143,approved; nutraceutical,"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",InChIKey=RWSXRVCMGQZWBV-WDSKDSINSA-N,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O,"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)/p-1/t5-,6-/m0/s1",S([H])C([H])([H])[C@@]([H])(C(N([H])C([H])([H])C(=O)[O-])=O)N([H])C(C([H])([H])C([H])([H])[C@@]([H])(C(=O)[O-])[N+]([H])([H])[H])=O,-3.12114,1.02594,0.305983,FALSE
967,Tiludronate,DB01133,approved,"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)",InChIKey=DKJJVAGXPKPDRL-UHFFFAOYSA-N,OP(O)(=O)C(SC1=CC=C(Cl)C=C1)P(O)(O)=O,"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)/p-3",Clc(c([H])c([H])c1S[C@]([H])(P(=O)(O[H])[O-])P(=O)([O-])[O-])c([H])c1[H],-3.12494,1.02575,0.305925,FALSE
1401,Viomycin,DB06827,approved,"InChI=1/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-/s2",InChIKey=GXFAIFRPOKBQRV-WPJXMGAWNA-N,[H][C@@]1(C[C@H](O)NC(=N)N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CNC1=O)NC(=O)C[C@@H](N)CCCN)=C\NC(N)=O,"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)/p+2/b13-7-/t10-,11+,12-,14-,15-,17-,18-/m0/s1","[C@@]1([H])(N([H])C(=N[C@@]([H])(O[H])C1([H])[H])N([H])[H])[C@@]2([H])C(=O)N([H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])[C@@]([H])([N+]([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[N+]([H])([H])
[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C([H])([H])O[H])C(=O)N([H])\C(=C([H])/N([H])C(=O)N([H])[H])\C(=O)N2[H])C([H])([H])O[H]",-3.12567,1.02571,0.305914,FALSE
506,Stavudine,DB00649,approved; investigational,"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",InChIKey=XNKLLVCARDGLGL-JGVFFNPUSA-N,CC1=CN([C@@H]2O[C@H](CO)C=C2)C(=O)NC1=O,"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",O1[C@]([H])(C([H])([H])O[H])C([H])=C([H])[C@]1([H])N2C(N([H])C(C(C([H])([H])[H])=C2[H])=O)=O,-3.12751,1.02562,0.305886,FALSE
395,Chlormerodrin,DB00534,approved; withdrawn,"InChI=1S/C5H11N2O2.ClH.Hg/c1-4(9-2)3-7-5(6)8;;/h4H,1,3H2,2H3,(H3,6,7,8);1H;/q;;+1/p-1",InChIKey=BJFGVYCULWBXKF-UHFFFAOYSA-M,COC(CNC(N)=O)C[Hg]Cl,"InChI=1S/C5H11N2O2.ClH.Hg/c1-4(9-2)3-7-5(6)8;;/h4H,1,3H2,2H3,(H3,6,7,8);1H;/q;;+1/p-1/t4-;;/m0../s1",[Hg](C([H])([H])[C@@]([H])(C([H])([H])N([H])C(N([H])[H])=O)OC([H])([H])[H])Cl,-3.13026,1.02548,0.305844,FALSE
423,Benzthiazide,DB00562,approved,"InChI=1S/C15H14ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)(H2,17,20,21)",InChIKey=NDTSRXAMMQDVSW-UHFFFAOYSA-N,NS(=O)(=O)C1=C(Cl)C=C2NC(CSCC3=CC=CC=C3)=NS(=O)(=O)C2=C1,"InChI=1S/C15H14ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)(H2,17,20,21)",Clc(c([H])c(c1S2(=O)=O)N([H])C(C([H])([H])SC([H])([H])c3c([H])c([H])c([H])c([H])c3[H])=N2)c(c1[H])S(N([H])[H])(=O)=O,-3.13083,1.02545,0.305835,FALSE
49,L-Valine,DB00161,approved; nutraceutical,"InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/s2",InChIKey=KZSNJWFQEVHDMF-SGAVLPGINA-N,CC(C)[C@H](N)C(O)=O,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",O=C([C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[N+]([H])([H])[H])[O-],-3.13718,1.02512,0.305738,FALSE
412,Acetohydroxamic Acid,DB00551,approved,"InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)",InChIKey=RRUDCFGSUDOHDG-UHFFFAOYSA-N,CC(=O)NO,"InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)",O([H])N([H])C(C([H])([H])[H])=O,-3.14691,1.02462,0.30559,FALSE
1278,Mepenzolate,DB04843,approved,"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",InChIKey=GKNPSSNBBWDAGH-UHFFFAOYSA-N,C[N+]1(C)CCCC(C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1,"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/t19-/m0/s1",O(C(C(c1c([H])c([H])c([H])c([H])c1[H])(c2c([H])c([H])c([H])c([H])c2[H])O[H])=O)[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])[N+]3(C([H])([H])[H])C([H])([H])[H])C3([H])[H],-3.15075,1.02443,0.305531,FALSE
645,Primidone,DB00794,approved,"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)",InChIKey=DQMZLTXERSFNPB-UHFFFAOYSA-N,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,"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)",O=C1C(C(N([H])C([H])([H])N1[H])=O)(c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C([H])([H])[H],-3.17486,1.02319,0.305163,FALSE
791,Fulvestrant,DB00947,approved; investigational,"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",InChIKey=VWUXBMIQPBEWFH-LQKBAPIOSA-N,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])C2[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)CC2=CC(O)=CC=C12,"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","c1([H])c2c(C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(C([H])([H])C([H])([H])C([H])([H])C(F)(F)C(F)(F)F)=O)[C@]([H])([C@]
([H])(C([H])([H])C([H])([H])[C@]3([H])O[H])[C@]3(C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]24[H])c([H])c(O[H])c1[H]",-3.17508,1.02318,0.305159,FALSE
618,Metyrosine,DB00765,approved,"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",InChIKey=NHTGHBARYWONDQ-JTQLQIEISA-N,C[C@](N)(CC1=CC=C(O)C=C1)C(O)=O,"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",[O-]C([C@](C([H])([H])[H])(C([H])([H])c1c([H])c([H])c(c([H])c1[H])O[H])[N+]([H])([H])[H])=O,-3.17922,1.02297,0.305096,FALSE
326,Cefalotin,DB00456,approved,"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",InChIKey=XIURVHNZVLADCM-IUODEOHRSA-N,[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CC1=CC=CS1)C(O)=O,"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)/p-1/t12-,15-/m1/s1",S1C([H])([H])C(C([H])([H])OC(C([H])([H])[H])=O)=C(C(=O)[O-])N2[C@@]1([H])[C@@]([H])(C2=O)N([H])C(C([H])([H])c3c([H])c([H])c([H])s3)=O,-3.18138,1.02286,0.305063,FALSE
998,Itraconazole,DB01167,approved; investigational,"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/h4-13,18,22-25,31
H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1",InChIKey=VHVPQPYKVGDNFY-ZPGVKDDISA-N,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,"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/h4-13,18,22-25,31
H,3,14-17,19-21H2,1-2H3/t25-,31-,35-/m0/s1","Clc1c([H])c(c([H])c([H])c1[C@@]2(C([H])([H])n3c([H])nc([H])n3)OC([H])([H])[C@]([H])(C([H])([H])Oc(c([H])c([H])c4N5C([H])([H])C([H])([H])N(c6c([H])c([H])c(c([H])c6[H])N7C([H])=NN(C7=O)[C@@]([H])(C([H])
([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C5([H])[H])c([H])c4[H])O2)Cl",-3.18955,1.02244,0.304938,FALSE
143,Calcium Acetate,DB00258,approved,"InChI=1S/2C2H4O2.Ca/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2",InChIKey=VSGNNIFQASZAOI-UHFFFAOYSA-L,[Ca++].CC([O-])=O.CC([O-])=O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1",[O-]C(C([H])([H])[H])=O,-3.19886,1.02196,0.304796,FALSE
18,L-Aspartic Acid,DB00128,approved; nutraceutical,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",InChIKey=CKLJMWTZIZZHCS-REOHCLBHSA-N,N[C@@H](CC(O)=O)C(O)=O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1",[O-]C([C@]([H])(C([H])([H])C(=O)[O-])[N+]([H])([H])[H])=O,-3.20548,1.02162,0.304695,FALSE
1339,Dapagliflozin,DB06292,approved,"InChI=1/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+/s2",InChIKey=JVHXJTBJCFBINQ-IUASJKBENA-N,CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1,"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",[C@]1([H])(O[C@]([H])([C@@]([H])([C@@]([H])(O[H])[C@]1([H])O[H])O[H])c(c2[H])c([H])c([H])c(Cl)c2C([H])([H])c3c([H])c([H])c(OC([H])([H])C([H])([H])[H])c([H])c3[H])C([H])([H])O[H],-3.21355,1.02121,0.304572,FALSE
987,Thiamylal,DB01154,approved,"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)",InChIKey=XLOMZPUITCYLMJ-UHFFFAOYSA-N,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,"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)/t8-/m0/s1",S=C(N([H])C(C(C1=O)(C([H])([H])C([H])=C([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])=O)N1[H],-3.21475,1.02115,0.304554,FALSE
142,Clotrimazole,DB00257,approved,"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",InChIKey=VNFPBHJOKIVQEB-UHFFFAOYSA-N,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,"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",Clc1c([H])c([H])c([H])c([H])c1C(c2c([H])c([H])c([H])c([H])c2[H])(c3c([H])c([H])c([H])c([H])c3[H])n4c([H])nc([H])c4[H],-3.21725,1.02102,0.304515,FALSE
666,Sodium lauryl sulfate,DB00815,approved,"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",InChIKey=DBMJMQXJHONAFJ-UHFFFAOYSA-M,[Na+].CCCCCCCCCCCCOS([O-])(=O)=O,"InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)/p-1",C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])OS(=O)(=O)[O-],-3.22023,1.02087,0.30447,FALSE
614,Meropenem,DB00760,approved; investigational,"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",InChIKey=DMJNNHOOLUXYBV-PQTSNVLCSA-N,[H][C@]1([C@@H](C)O)C(=O)N2C(C(O)=O)=C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)[C@H](C)[C@]12[H],"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",[C@]1([H])([C@@]([H])([C@]([H])(O[H])C([H])([H])[H])C2=O)N2C(C(=O)[O-])=C(S[C@@]3([H])C([H])([H])[C@@]([H])(C(N(C([H])([H])[H])C([H])([H])[H])=O)[N+]([H])([H])C3([H])[H])[C@]1([H])C([H])([H])[H],-3.24149,1.01978,0.304145,FALSE
782,Salmeterol,DB00938,approved,"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",InChIKey=GIIZNNXWQWCKIB-UHFFFAOYSA-N,OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1,"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/p+1/t25-/m0/s1","O(C([H])([H])C([H])([H])C([H])([H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+]([H])([H])C([H])([H])[C@@]([H])(c2c([H])c([H])c(c(C(
[H])([H])O[H])c2[H])O[H])O[H]",-3.25655,1.01901,0.303915,FALSE
1158,Salsalate,DB01399,approved,"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)",InChIKey=WVYADZUPLLSGPU-UHFFFAOYSA-N,OC(=O)C1=CC=CC=C1OC(=O)C1=CC=CC=C1O,"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)/p-1",O(C(c1c([H])c([H])c([H])c([H])c1O[H])=O)c2c([H])c([H])c([H])c([H])c2C(=O)[O-],-3.26122,1.01877,0.303844,FALSE
1018,Iophendylate,DB01187,approved,"InChI=1S/C19H29IO2/c1-3-22-19(21)15-9-7-5-4-6-8-12-16(2)17-13-10-11-14-18(17)20/h10-11,13-14,16H,3-9,12,15H2,1-2H3",InChIKey=IWRUDYQZPTVTPA-UHFFFAOYSA-N,CCOC(=O)CCCCCCCCC(C)C1=CC=CC=C1I,"InChI=1S/C19H29IO2/c1-3-22-19(21)15-9-7-5-4-6-8-12-16(2)17-13-10-11-14-18(17)20/h10-11,13-14,16H,3-9,12,15H2,1-2H3/t16-/m0/s1",Ic1c([H])c([H])c([H])c([H])c1[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])C([H])([H])[H],-3.26207,1.01873,0.303831,FALSE
1350,Pasireotide,DB06663,approved,"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+,4
8-,49+,50+,51+/m1/s1",InChIKey=VMZMNAABQBOLAK-DBILLSOUSA-N,NCCCC[C@@H]1NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(OCC3=CC=CC=C3)C=C2)NC1=O)OC(=O)NCCN)C1=CC=CC=C1,"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)/p+2/t43-,46+,4
7+,48-,49+,50+,51+/m1/s1","[C@]1([H])(C(=O)N([H])[C@]([H])(C(N([H])[C@@]([H])(C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C(=O)N3[C@@]([H])(C([H])([H])[C@@]([H])(OC(N([H])C([H])([H])C([H])([H])[N+]([H])([H])[H])=O)C3([H])[H])C(=
O)N([H])[C@@]([H])(c4c([H])c([H])c([H])c([H])c4[H])C(=O)N([H])[C@]([H])(C([H])([H])c5c([H])n([H])c6c5c([H])c([H])c([H])c6[H])C(=O)N1[H])=O)C([H])([H])c7c([H])c([H])c(OC([H])([H])c8c([H])c([H])c([H])c(
[H])c8[H])c([H])c7[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+]([H])([H])[H]",-3.26547,1.01855,0.303779,FALSE
1191,Gamma Hydroxybutyric Acid,DB01440,approved; illicit,"InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)/p-1",InChIKey=SJZRECIVHVDYJC-UHFFFAOYSA-M,OCCCC([O-])=O,"InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)/p-1",O([H])C([H])([H])C([H])([H])C([H])([H])C(=O)[O-],-3.26982,1.01833,0.303712,FALSE
26,Calcitriol,DB00136,approved; nutraceutical,"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",InChIKey=GMRQFYUYWCNGIN-NKMMMXOESA-N,C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C,"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","C1([H])([H])C([H])([H])C([H])([H])\C(=C([H])/C([H])=C(/C2([H])[H])\C(=C([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]2([H])O[H])\[C@@]([H])(C([H])([H])C([H])([H])[C@@]3([H])[C@@]([H])(C([H])([H])C([H])([H])
C([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]13C([H])([H])[H]",-3.27364,1.01813,0.303654,FALSE
811,Methyldopa,DB00968,approved,"InChI=1/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-/s2",InChIKey=CJCSPKMFHVPWAR-UEQNJFAPNA-N,C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O,"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",c1([H])c([H])c(c([H])c(O[H])c1O[H])C([H])([H])[C@@]([N+]([H])([H])[H])(C([H])([H])[H])C([O-])=O,-3.29772,1.0169,0.303286,FALSE
1152,Sodium bicarbonate,DB01390,approved,"InChI=1S/CH2O3.Na/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1",InChIKey=UIIMBOGNXHQVGW-UHFFFAOYSA-M,[Na+].OC([O-])=O,"InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2",[O-]C(=O)[O-],-3.29979,1.01679,0.303254,FALSE
1137,Heptabarbital,DB01354,approved,"InChI=1S/C13H18N2O3/c1-2-13(9-7-5-3-4-6-8-9)10(16)14-12(18)15-11(13)17/h7H,2-6,8H2,1H3,(H2,14,15,16,17,18)",InChIKey=PAZQYDJGLKSCSI-UHFFFAOYSA-N,CCC1(C(=O)NC(=O)NC1=O)C1=CCCCCC1,"InChI=1S/C13H18N2O3/c1-2-13(9-7-5-3-4-6-8-9)10(16)14-12(18)15-11(13)17/h7H,2-6,8H2,1H3,(H2,14,15,16,17,18)",O=C1C(C(N([H])C(N1[H])=O)=O)(C([H])([H])C([H])([H])[H])C2=C([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H],-3.30326,1.01662,0.303201,FALSE
1343,Pazopanib,DB06589,approved,"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)",InChIKey=CUIHSIWYWATEQL-UHFFFAOYSA-N,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1,"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)",c1([H])c([H])c(N([H])c2nc(N(C([H])([H])[H])c3c([H])c(nn(C([H])([H])[H])c4C([H])([H])[H])c4c([H])c3[H])c([H])c([H])n2)c([H])c(S(=O)(=O)N([H])[H])c1C([H])([H])[H],-3.33444,1.01502,0.302724,FALSE
514,Sevelamer,DB00658,approved,"InChI=1S/C3H5ClO.C3H7N/c4-1-3-2-5-3;1-2-3-4/h3H,1-2H2;2H,1,3-4H2",InChIKey=ZNSIZMQNQCNRBW-UHFFFAOYSA-N,NCC=C.ClCC1CO1,"InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2/t3-/m1/s1",ClC([H])([H])[C@]1([H])C([H])([H])O1,-3.33886,1.01479,0.302657,FALSE
466,Chloroquine,DB00608,approved,"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)",InChIKey=WHTVZRBIWZFKQO-UHFFFAOYSA-N,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,"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)/p+2/t14-/m0/s1",Clc(c([H])c1[H])c([H])c2c1c(c([H])c([H])[n+]2[H])N([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[N+]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],-3.34287,1.01458,0.302595,FALSE
384,Caspofungin,DB00520,approved,"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",InChIKey=JYIKNQVWKBUSNH-OGZDCFRISA-N,"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](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@H](O)C
CN","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)/p+2/t28-,29+,30+,33+,34-,35-,36
+,37-,38+,40-,41-,42-,43-,44-,45-,46-/m0/s1","[C@]1([H])(O[H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C
([H])([H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(N2[C@]([H])(C(N([H])[C@@]([H])([C@]([H])(O[H])[C@@]([H])(O[H])c3c([H])c([H])c(O[H])c([H])c3[H])C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])C([H])([H])[C@]4([
H])O[H])[C@]4([H])C(=O)N([H])[C@]1([H])[N+]([H])([H])C([H])([H])C([H])([H])N([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[N+]([H])([H])[H])=O)C([H])([H])[C@@]([H])(O[H])C2([H])[H])=O)[C@@]([H])(C([H]
)([H])[H])O[H]",-3.34458,1.0145,0.302569,FALSE
1153,Yohimbine,DB01392,approved,"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",InChIKey=BLGXFZZNTVWLAY-SCYLSFHTSA-N,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2,"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/p+1/t12-,15-,17-,18-,19+/m0/s1",O([H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]([H])(C1([H])[H])[C@]2([H])C([H])([H])[C@@]([H])(c3c(c4c(c([H])c([H])c([H])c4[H])n3[H])C([H])([H])C5([H])[H])[N@@+]15[H])[C@]2([H])C(=O)OC([H])([H])[H],-3.3486,1.01429,0.302508,FALSE
846,Hydroxyurea,DB01005,approved,"InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)",InChIKey=VSNHCAURESNICA-UHFFFAOYSA-N,NC(=O)NO,"InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)",O([H])N([H])C(N([H])[H])=O,-3.34997,1.01422,0.302487,FALSE
301,Streptozocin,DB00428,approved,"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",InChIKey=ZSJLQEPLLKMAKR-GKHCUFPYSA-N,CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,"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",O1[C@@]([H])([C@@]([H])([C@]([H])([C@@]([H])([C@@]1([H])C([H])([H])O[H])O[H])O[H])N([H])C(N(C([H])([H])[H])N=O)=O)O[H],-3.3591,1.01375,0.302347,FALSE
39,L-Tryptophan,DB00150,approved; nutraceutical,"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",InChIKey=QIVBCDIJIAJPQS-VIFPVBQESA-N,N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O,"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",[O-]C([C@]([H])(C([H])([H])c(c([H])n1[H])c2c1c([H])c([H])c([H])c2[H])[N+]([H])([H])[H])=O,-3.36468,1.01347,0.302262,FALSE
879,Hydroxystilbamidine Isethionate,DB01040,approved,"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/h1-9H,17-18H2,(H3,19,20);2*3H,1-2H2,(H,4,5,6)/b11-4-;;",InChIKey=VIDDZUWWPMDEHU-LTTFOTGMSA-N,OCCS(O)(=O)=O.OCCS(O)(=O)=O.NC(N)=C1C=CC(=C\C=C2\C=CC(=CC2=O)C(N)=N)C=C1,"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/h1-9H,17-18H2,(H3,19,20)/p+3/b11-4-",O=C1\C(\C([H])=C([H])C(C(=[N+]([H])[H])N([H])[H])=C1[H])=C([H])/C([H])=C/2\C([H])=C([H])\C(=C(/[N+]([H])([H])[H])\[N+]([H])([H])[H])\C([H])=C2[H],-3.37065,1.01316,0.302171,FALSE
389,Oxaliplatin,DB00526,approved; investigational,"InChI=1S/C6H12N2.C2H2O4.Pt/c7-5-3-1-2-4-6(5)8;3-1(4)2(5)6;/h5-8H,1-4H2;(H,3,4)(H,5,6);/q-2;;+4/p-2/t5-,6-;;/m1../s1",InChIKey=DWAFYCQODLXJNR-BNTLRKBRSA-L,O=C1O[Pt]2(N[C@@H]3CCCC[C@H]3N2)OC1=O,"InChI=1S/C6H12N2.C2H2O4.Pt/c7-5-3-1-2-4-6(5)8;3-1(4)2(5)6;/h5-8H,1-4H2;(H,3,4)(H,5,6);/q-2;;+4/p-2/t5-,6-;;/m1../s1",C1([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]2([H])[C@]1([H])N([H])[Pt](O3)(OC(C3=O)=O)N2[H],-3.37926,1.01272,0.302039,FALSE
213,Methadone,DB00333,approved,"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",InChIKey=USSIQXCVUWKGNF-UHFFFAOYSA-N,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,"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/p+1/t17-/m0/s1",O=C(C([H])([H])C([H])([H])[H])C(c1c([H])c([H])c([H])c([H])c1[H])(c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])[C@]([H])(C([H])([H])[H])[N+]([H])(C([H])([H])[H])C([H])([H])[H],-3.37938,1.01271,0.302037,FALSE
1156,Drospirenone,DB01395,approved,"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",InChIKey=METQSPRSQINEEU-HXCATZOESA-N,[H][C@@]12C[C@]1([H])[C@@]1([H])[C@]3([H])[C@]4([H])C[C@]4([H])[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@]1([H])[C@@]1(C)CCC(=O)C=C21,"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","O1C(C([H])([H])C([H])([H])[C@@]1([C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]([H])([C@]2(C([H])([H])[H])C(=C([H])C(C([H])([H])C2([H])[H])=O)[C@]([H])(C3([H])[H])[C@]34[H])[C@@]45[H])[C@]56[H])[C@@
]([H])(C7([H])[H])[C@]67[H])=O",-3.38461,1.01244,0.301957,FALSE
54,L-Isoleucine,DB00167,approved; nutraceutical,"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",InChIKey=AGPKZVBTJJNPAG-WHFBIAKZSA-N,CC[C@H](C)[C@H](N)C(O)=O,"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",[O-]C([C@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[N+]([H])([H])[H])=O,-3.38969,1.01218,0.301879,FALSE
867,Ketoconazole,DB01026,approved; investigational,"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",InChIKey=XMAYWYJOQHXEEK-UHFFFAOYSA-N,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,"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","c1(c([H])c([H])c(c(Cl)c1[H])[C@](C([H])([H])n2c([H])nc([H])c2[H])(O[C@]([H])(C([H])([H])Oc3c([H])c([H])c(N4C([H])([H])C([H])([H])N(C(=O)C([H])([H])[H])C([H])([H])C4([H])[H])c([H])c3[H])C5([H])[H])O5)C
l",-3.40639,1.01133,0.301624,FALSE
787,Zalcitabine,DB00943,approved,"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",InChIKey=WREGKURFCTUGRC-POYBYMJQSA-N,NC1=NC(=O)N(C=C1)[C@H]1CC[C@@H](CO)O1,"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",O1[C@]([H])(C([H])([H])O[H])C([H])([H])C([H])([H])[C@]1([H])N2C(N=C(C([H])=C2[H])N([H])[H])=O,-3.42181,1.01054,0.301388,FALSE
199,Acetaminophen,DB00316,approved,"InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)",InChIKey=RZVAJINKPMORJF-UHFFFAOYSA-N,CC(=O)NC1=CC=C(O)C=C1,"InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)",O([H])c(c([H])c([H])c1N([H])C(C([H])([H])[H])=O)c([H])c1[H],-3.43049,1.01009,0.301255,FALSE
428,Cephalexin,DB00567,approved,"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",InChIKey=ZAIPMKNFIOOWCQ-UEKVPHQBSA-N,[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O,"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)/p-1/t10-,11-,15-/m1/s1",S1C([H])([H])C(C([H])([H])[H])=C(C(=O)[O-])N2[C@@]1([H])[C@@]([H])(C2=O)N([H])C([C@@]([H])(c3c([H])c([H])c([H])c([H])c3[H])N([H])[H])=O,-3.43398,1.00991,0.301202,FALSE
830,Dopamine,DB00988,approved,"InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2",InChIKey=VYFYYTLLBUKUHU-UHFFFAOYSA-N,NCCC1=CC(O)=C(O)C=C1,"InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2/p+1",O([H])c(c(c([H])c([H])c1C([H])([H])C([H])([H])[N+]([H])([H])[H])O[H])c1[H],-3.44099,1.00955,0.301095,FALSE
341,Methohexital,DB00474,approved,"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)",InChIKey=NZXKDOXHBHYTKP-UHFFFAOYSA-N,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,"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)/t10-,14-/m0/s1",O=C1[C@@](C(N([H])C(N1C([H])([H])[H])=O)=O)(C([H])([H])C([H])=C([H])[H])[C@]([H])(C#CC([H])([H])C([H])([H])[H])C([H])([H])[H],-3.44753,1.00922,0.300995,FALSE
1291,Ximelagatran,DB04898,approved; investigational; withdrawn,"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",InChIKey=ZXIBCJHYVWYIKI-PZJWPPBQSA-N,CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCC1=CC=C(C=C1)C(\N)=N\O)C1CCCCC1,"InChI=1S/C24H34N5O5/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/h8-11,17,19,21,26H,2-7,12-15H2,1H3,(H3-,25,27,28,31,33)/q-1/t19-,21+/m0/s1","O=C([C@@]([H])(C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])N([H])C([H])([H])C(=O)OC([H])([H])C([H])([H])[H])N2C([H])([H])C([H])([H])[C@@]2([H])C(N([H])C([H])([H])c3c([H])c([H])c(C(N(
[H])[O-])=N[H])c([H])c3[H])=O",-3.45752,1.0087,0.300842,FALSE
749,Ethacrynic acid,DB00903,approved,"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)",InChIKey=AVOLMBLBETYQHX-UHFFFAOYSA-N,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1,"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)/p-1",Clc1c(c(c([H])c([H])c1C(C(=C([H])[H])C([H])([H])C([H])([H])[H])=O)OC([H])([H])C(=O)[O-])Cl,-3.46034,1.00856,0.300799,FALSE
156,Betazole,DB00272,approved,"InChI=1S/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)",InChIKey=JXDFEQONERDKSS-UHFFFAOYSA-N,NCCC1=CC=NN1,"InChI=1S/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)/p+1",n1c(c([H])c([H])n1[H])C([H])([H])C([H])([H])[N+]([H])([H])[H],-3.4613,1.00851,0.300784,FALSE
1448,Mirabegron,DB08893,approved,"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",InChIKey=PBAPPPCECJKMCM-IBGZPJMESA-N,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1,"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)/p+1/t19-/m0/s1",c1([H])c([H])c([C@@]([H])(O[H])C([H])([H])[N+]([H])([H])C([H])([H])C([H])([H])c2c([H])c([H])c(N([H])C(C([H])([H])c3nc(N([H])[H])sc3[H])=O)c([H])c2[H])c([H])c([H])c1[H],-3.46223,1.00846,0.30077,FALSE
573,Azatadine,DB00719,approved,"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",InChIKey=SEBMTIQKRHYNIT-UHFFFAOYSA-N,CN1CCC(CC1)=C1C2=CC=CC=C2CCC2=C1N=CC=C2,"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/p+1",[N+]1([H])(C([H])([H])[H])C([H])([H])C([H])([H])\C(=C(\c2c(c([H])c([H])c([H])n2)C([H])([H])C3([H])[H])/c4c3c([H])c([H])c([H])c4[H])\C([H])([H])C1([H])[H],-3.47758,1.00768,0.300535,FALSE
1345,Agomelatine,DB06594,approved; investigational,"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)",InChIKey=YJYPHIXNFHFHND-UHFFFAOYSA-N,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1,"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)",O(C([H])([H])[H])c(c([H])c([H])c(c([H])c([H])c([H])c1C([H])([H])C([H])([H])N([H])C(C([H])([H])[H])=O)c12)c2[H],-3.48043,1.00753,0.300491,FALSE
1306,Rotigotine,DB05271,approved,"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",InChIKey=KFQYTPMOWPVWEJ-UHFFFAOYSA-N,CCCN(CCC1=CC=CS1)C1CCC2=C(C1)C=CC=C2O,"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/p+1/t16-/m1/s1",s1c([H])c([H])c([H])c1C([H])([H])C([H])([H])[N@@+]([H])(C([H])([H])C([H])([H])C([H])([H])[H])[C@@]2([H])C([H])([H])c3c(c(c([H])c([H])c3[H])O[H])C([H])([H])C2([H])[H],-3.48373,1.00736,0.300441,FALSE
783,Meclofenamic acid,DB00939,approved,"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)",InChIKey=SBDNJUWAMKYJOX-UHFFFAOYSA-N,CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1,"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)/p-1",Clc1c(C([H])([H])[H])c([H])c([H])c(c1N([H])c2c([H])c([H])c([H])c([H])c2C(=O)[O-])Cl,-3.48643,1.00722,0.300399,FALSE
13,Choline,DB00122,approved; nutraceutical,"InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1",InChIKey=OEYIOHPDSNJKLS-UHFFFAOYSA-N,C[N+](C)(C)CCO,"InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1",O([H])C([H])([H])C([H])([H])[N+](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],-3.48815,1.00713,0.300373,FALSE
83,Fluconazole,DB00196,approved,"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",InChIKey=RFHAOTPXVQNOHP-UHFFFAOYSA-N,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,"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",Fc1c([H])c(c([H])c([H])c1C(C([H])([H])n2c([H])nc([H])n2)(C([H])([H])n3c([H])nc([H])n3)O[H])F,-3.4978,1.00664,0.300225,FALSE
849,Busulfan,DB01008,approved; investigational,"InChI=1S/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3",InChIKey=COVZYZSDYWQREU-UHFFFAOYSA-N,CS(=O)(=O)OCCCCOS(C)(=O)=O,"InChI=1S/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3",S(C([H])([H])[H])(=O)(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])OS(C([H])([H])[H])(=O)=O,-3.49792,1.00663,0.300223,FALSE
133,Cabergoline,DB00248,approved,"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",InChIKey=KORNTPPJEAJQIU-KJXAQDMKSA-N,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC,"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)/p+1/t19-,21-,23-/m
1/s1","O=C([C@@]([H])(C([H])([H])N1C([H])([H])C([H])=C([H])[H])C([H])([H])[C@@]2([H])[C@@]1([H])C([H])([H])c(c([H])n3[H])c(c3c([H])c([H])c4[H])c24)N(C(N([H])C([H])([H])C([H])([H])[H])=O)C([H])([H])C([H])([H]
)C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])[H]",-3.50854,1.00609,0.300061,FALSE
820,Lomefloxacin,DB00978,approved,"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)",InChIKey=ZEKZLJVOYLTDKK-UHFFFAOYSA-N,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N3CCNC(C)C3)C(F)=C12,"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)/t9-/m0/s1",Fc1c2c(C(C(C(=O)[O-])=C([H])N2C([H])([H])C([H])([H])[H])=O)c([H])c(c1N3C([H])([H])C([H])([H])[N+]([H])([H])[C@@]([H])(C([H])([H])[H])C3([H])[H])F,-3.51097,1.00596,0.300024,FALSE
1068,Gemfibrozil,DB01241,approved,"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)",InChIKey=HEMJJKBWTPKOJG-UHFFFAOYSA-N,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1,"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)/p-1",O(c1c([H])c(C([H])([H])[H])c([H])c([H])c1C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C(=O)[O-])(C([H])([H])[H])C([H])([H])[H],-3.52035,1.00548,0.29988,FALSE
1365,Gadofosveset trisodium,DB06705,approved,"InChI=1S/C33H44N3O14P.Gd.3Na.H2O/c37-28(38)18-34(15-16-35(19-29(39)40)20-30(41)42)17-26(36(21-31(43)44)22-32(45)46)23-49-51(47,48)50-27-11-13-33(14-12-27,24-7-3-1-4-8-24)25-9-5-2-6-10-25;;;;;/h1-10,26
-27H,11-23H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48);;;;;1H2/q;+3;3*+1;/p-6",InChIKey=PIZALBORPSCYJU-UHFFFAOYSA-H,O.[Na+].[Na+].[Na+].[Gd+3].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC(COP([O-])(=O)OC1CCC(CC1)(C1=CC=CC=C1)C1=CC=CC=C1)N(CC([O-])=O)CC([O-])=O,"InChI=1S/C33H44N3O14P/c37-28(38)18-34(15-16-35(19-29(39)40)20-30(41)42)17-26(36(21-31(43)44)22-32(45)46)23-49-51(47,48)50-27-11-13-33(14-12-27,24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-10,26-27H,11-23H2,(H,
37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4/t26-/m1/s1","C1([H])([H])C([H])(OP(OC([H])([H])[C@]([H])([N+]([H])(C([H])([H])C([O-])=O)C([H])([H])C([O-])=O)C([H])([H])N(C([H])([H])C([O-])=O)C([H])([H])C([H])([H])[N+]([H])(C([H])([H])C([O-])=O)C([H])([H])C([O-]
)=O)([O-])=O)C([H])([H])C([H])([H])C(c2c([H])c([H])c([H])c([H])c2[H])(c3c([H])c([H])c([H])c([H])c3[H])C1([H])[H]",-3.52176,1.00541,0.299858,FALSE
345,Rimantadine,DB00478,approved,"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",InChIKey=UBCHPRBFMUDMNC-UHFFFAOYSA-N,CC(N)C12CC3CC(CC(C3)C1)C2,"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/p+1/t8-,9-,10+,11-,12-/m0/s1",[N+]([H])([H])([H])[C@@]([H])(C([H])([H])[H])C12C([H])([H])[C@]([H])(C([H])([H])[C@@]([H])(C3([H])[H])C1([H])[H])C([H])([H])[C@@]3([H])C2([H])[H],-3.5224,1.00537,0.299849,FALSE
851,Edrophonium,DB01010,approved,"InChI=1S/C10H15NO/c1-4-11(2,3)9-6-5-7-10(12)8-9/h5-8H,4H2,1-3H3/p+1",InChIKey=VWLHWLSRQJQWRG-UHFFFAOYSA-O,CC[N+](C)(C)C1=CC(O)=CC=C1,"InChI=1S/C10H15NO/c1-4-11(2,3)9-6-5-7-10(12)8-9/h5-8H,4H2,1-3H3/p+1",O([H])c(c([H])c([H])c([H])c1[N+](C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])c1[H],-3.52913,1.00503,0.299746,FALSE
677,Menthol,DB00825,approved,"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",InChIKey=NOOLISFMXDJSKH-KXUCPTDWSA-N,CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O,"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",O([H])[C@]1([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H],-3.53974,1.00448,0.299583,FALSE
1022,Dexfenfluramine,DB01191,approved; illicit; withdrawn,"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",InChIKey=DBGIVFWFUFKIQN-VIFPVBQESA-N,CCN[C@@H](C)CC1=CC=CC(=C1)C(F)(F)F,"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/p+1/t9-/m0/s1",C(F)(F)(F)c1c([H])c([H])c([H])c(C([H])([H])[C@]([H])(C([H])([H])[H])[N+]([H])([H])C([H])([H])C([H])([H])[H])c1[H],-3.54837,1.00404,0.299451,FALSE
444,Diclofenac,DB00586,approved,"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)",InChIKey=DCOPUUMXTXDBNB-UHFFFAOYSA-N,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,"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)/p-1",Clc1c([H])c([H])c([H])c(c1N([H])c2c([H])c([H])c([H])c([H])c2C([H])([H])C(=O)[O-])Cl,-3.56092,1.0034,0.299259,FALSE
1418,Cinitapride,DB08810,approved,"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)",InChIKey=ZDLBNXXKDMLZMF-UHFFFAOYSA-N,CCOC1=CC(N)=C(C=C1C(=O)NC1CCN(CC2CCC=CC2)CC1)[N+]([O-])=O,"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)/t15-/m0/s1",O=C(c1c([H])c(c(c([H])c1OC([H])([H])C([H])([H])[H])N([H])[H])[N+](=O)[O-])N([H])C([H])(C([H])([H])C([H])([H])N2C([H])([H])[C@@]3([H])C([H])([H])C([H])=C([H])C([H])([H])C3([H])[H])C([H])([H])C2([H])[H],-3.56407,1.00324,0.299211,FALSE
696,Clofazimine,DB00845,approved; investigational,"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+",InChIKey=WDQPAMHFFCXSNU-BGABXYSRSA-N,CC(C)N=C1C=C2N(C3=CC=C(Cl)C=C3)C3=C(C=CC=C3)N=C2C=C1NC1=CC=C(Cl)C=C1,"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/h3-17,32H,1-2H3/p+1/b30-24+,31-23+",C12=C([H])C(=[N+]([H])C([H])(C([H])([H])[H])C([H])([H])[H])\C(\C([H])=C1N([H])c(c([H])c([H])c([H])c3[H])c3N2c4c([H])c([H])c(c([H])c4[H])Cl)=N\c5c([H])c([H])c(c([H])c5[H])Cl,-3.56805,1.00303,0.29915,FALSE
1426,Ioflupane I 123,DB08824,approved,"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",InChIKey=HXWLAJVUJSVENX-MYBQVCMBSA-N,COC(=O)[C@@H]1C2CCC(C[C@@H]1C1=CC=C(I)C=C1)N2CCCF,"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/p+1/t14-,15+,16+,17-/m0/s1",FC([H])([H])C([H])([H])C([H])([H])[N@+]([H])([C@@]([H])([C@@]([H])(C(OC([H])([H])[H])=O)[C@@]([H])(c1c([H])c([H])c(I)c([H])c1[H])C2([H])[H])C([H])([H])C3([H])[H])[C@]23[H],-3.57109,1.00287,0.299103,FALSE
270,Carisoprodol,DB00395,approved,"InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)",InChIKey=OFZCIYFFPZCNJE-UHFFFAOYSA-N,CCCC(C)(COC(N)=O)COC(=O)NC(C)C,"InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)/t12-/m0/s1",O(C(N([H])C([H])(C([H])([H])[H])C([H])([H])[H])=O)C([H])([H])[C@](C([H])([H])[H])(C([H])([H])OC(N([H])[H])=O)C([H])([H])C([H])([H])C([H])([H])[H],-3.57208,1.00282,0.299088,FALSE
148,Sulfisoxazole,DB00263,approved,"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",InChIKey=NHUHCSRWZMLRLA-UHFFFAOYSA-N,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,"InChI=1S/C11H12N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3/q-1",S(c1c([H])c([H])c(c([H])c1[H])N([H])[H])([N-]c(c(C([H])([H])[H])c(C([H])([H])[H])n2)o2)(=O)=O,-3.57374,1.00274,0.299063,FALSE
988,Gemifloxacin,DB01155,approved; investigational,"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+",InChIKey=ZRCVYEYHRGVLOC-HYARGMPZSA-N,CO\N=C1/CN(CC1CN)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O,"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)/p-1/b22-14+/t9-/m1/s1",c12c(c([H])c(F)c(n1)N(C3([H])[H])C([H])([H])\C(\[C@]3([H])C([H])([H])N([H])[H])=N/OC([H])([H])[H])C(C(C([O-])=O)=C([H])N2C4([H])C([H])([H])C4([H])[H])=O,-3.57481,1.00268,0.299046,FALSE
377,Aminocaproic Acid,DB00513,approved; investigational,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",InChIKey=SLXKOJJOQWFEFD-UHFFFAOYSA-N,NCCCCCC(O)=O,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",[O-]C(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+]([H])([H])[H])=O,-3.57488,1.00268,0.299045,FALSE
291,Secobarbital,DB00418,approved,"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)",InChIKey=KQPKPCNLIDLUMF-UHFFFAOYSA-N,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,"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)/t8-/m0/s1",C([H])([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C1(C(=O)N([H])C(=O)N([H])C1=O)C([H])([H])C([H])=C([H])[H])C([H])([H])[H],-3.57519,1.00266,0.29904,FALSE
1340,Saxagliptin,DB06335,approved,"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",InChIKey=QGJUIPDUBHWZPV-SGTAVMJGSA-N,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2,"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/p+1/t10-,11+,12-,13+,14+,15-,17+,18-/m1/s1",O([H])[C@@]1(C([H])([H])[C@]([H])(C([H])([H])[C@]([H])(C1([H])[H])C2([H])[H])C([H])([H])[C@]23[C@@]([H])(C(N4[C@]([H])(C#N)C([H])([H])[C@]([H])(C5([H])[H])[C@@]45[H])=O)[N+]([H])([H])[H])C3([H])[H],-3.57765,1.00254,0.299003,FALSE
1381,Ketobemidone,DB06738,approved,"InChI=1S/C15H21NO2/c1-3-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3",InChIKey=ALFGKMXHOUSVAD-UHFFFAOYSA-N,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1,"InChI=1S/C15H21NO2/c1-3-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3/p+1",[C@@]1(c2c([H])c(O[H])c([H])c([H])c2[H])(C([H])([H])C([H])([H])[N@+]([H])(C([H])([H])[H])C([H])([H])C1([H])[H])C(=O)C([H])([H])C([H])([H])[H],-3.57816,1.00251,0.298995,FALSE
1290,Milnacipran,DB04896,approved,"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+/m1/s1",InChIKey=GJJFMKBJSRMPLA-HIFRSBDPSA-N,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1,"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/p+1/t13-,15+/m1/s1",O=C([C@]1(c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])[C@]1([H])C([H])([H])[N+]([H])([H])[H])N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],-3.58484,1.00217,0.298892,FALSE
1463,Levomilnacipran,DB08918,approved,"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",InChIKey=GJJFMKBJSRMPLA-DZGCQCFKSA-N,CCN(CC)C(=O)[C@]1(C[C@H]1CN)C1=CC=CC=C1,"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/p+1/t13-,15+/m0/s1",c([H])(c([H])c1[H])c([H])c([H])c1[C@@]2(C(N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])=O)[C@@]([H])(C2([H])[H])C([H])([H])[N+]([H])([H])[H],-3.58484,1.00217,0.298892,FALSE
680,Fosfomycin,DB00828,approved,"InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1",InChIKey=YMDXZJFXQJVXBF-STHAYSLISA-N,C[C@@H]1O[C@@H]1P(O)(O)=O,"InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/p-2/t2-,3+/m0/s1",P([C@]1([H])[C@]([H])(C([H])([H])[H])O1)(=O)([O-])[O-],-3.60594,1.00108,0.298569,FALSE
671,Acetazolamide,DB00819,approved,"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)",InChIKey=BZKPWHYZMXOIDC-UHFFFAOYSA-N,CC(=O)NC1=NN=C(S1)S(N)(=O)=O,"InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H3,5,6,7,9,10,11)/p-1",S(c1nnc(N([H])C(C([H])([H])[H])=O)s1)([N-][H])(=O)=O,-3.61129,1.00081,0.298487,FALSE
980,Diphenylpyraline,DB01146,approved,"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",InChIKey=OWQUZNMMYNAXSL-UHFFFAOYSA-N,CN1CCC(CC1)OC(C1=CC=CC=C1)C1=CC=CC=C1,"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/p+1",O(C([H])(c1c([H])c([H])c([H])c([H])c1[H])c2c([H])c([H])c([H])c([H])c2[H])[C@]([H])(C([H])([H])C([H])([H])[N@+]3([H])C([H])([H])[H])C([H])([H])C3([H])[H],-3.61856,1.00044,0.298376,FALSE
541,Trovafloxacin,DB00685,approved; withdrawn,"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?",InChIKey=WVPSKSLAZQPAKQ-SOSAQKQKSA-N,[H][C@@]12CN(C[C@]1([H])C2N)C1=C(F)C=C2C(=O)C(=CN(C3=C(F)C=C(F)C=C3)C2=N1)C(O)=O,"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+",Fc(c([H])c(C(C(C(=O)[O-])=C([H])N1c2c([H])c([H])c(c([H])c2F)F)=O)c1n3)c3N4C([H])([H])[C@@]([H])([C@]5([H])[N+]([H])([H])[H])[C@]5([H])C4([H])[H],-3.62726,0.99999,0.298243,FALSE
236,Aminoglutethimide,DB00357,approved,"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)",InChIKey=ROBVIMPUHSLWNV-UHFFFAOYSA-N,CCC1(CCC(=O)NC1=O)C1=CC=C(N)C=C1,"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)/t13-/m0/s1",O=C1[C@@](c2c([H])c([H])c(c([H])c2[H])N([H])[H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(N1[H])=O,-3.62758,0.999973,0.298238,FALSE
1402,Azapropazone,DB07402,approved; experimental,"InChI=1S/C16H18N4O2/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/h5,7-9,11H,1,6H2,2-4H3/t11-/m0/s1",InChIKey=WOIIIUDZSOLAIW-NSHDSACASA-N,[H][C@@]1(CC=C)C(=O)N2N(C1=O)C1=CC(C)=CC=C1N=C2N(C)C,"InChI=1S/C16H17N4O2/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/h5,7-9H,1,6H2,2-4H3/q-1/p+1",C1(=O)[N@+]([H])(c(c([H])c(C([H])([H])[H])c([H])c2[H])c2N=C3N(C([H])([H])[H])C([H])([H])[H])N3C(=O)[C-]1C([H])([H])C([H])=C([H])[H],-3.62798,0.999953,0.298232,FALSE
153,Ropinirole,DB00268,approved; investigational,"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)",InChIKey=UHSKFQJFRQCDBE-UHFFFAOYSA-N,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,"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)/p+1",O=C(C([H])([H])c1c2c([H])c([H])c([H])c1C([H])([H])C([H])([H])[N+]([H])(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])N2[H],-3.63032,0.999833,0.298196,FALSE
752,Tiagabine,DB00906,approved,"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",InChIKey=PBJUNZJWGZTSKL-MRXNPFEDSA-N,CC1=C(SC=C1)C(=CCCN1CCC[C@H](C1)C(O)=O)C1=C(C)C=CS1,"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",s1c([H])c([H])c(C([H])([H])[H])c1\C(\c2c(C([H])([H])[H])c([H])c([H])s2)=C([H])\C([H])([H])C([H])([H])[N@@+]3([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C(=O)[O-])C3([H])[H],-3.63266,0.999713,0.29816,FALSE
255,Dydrogesterone,DB00378,approved; withdrawn,"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",InChIKey=JGMOKGBVKVMRFX-HQZYFCCVSA-N,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@@]12C,"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",O=C(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]([H])([C@@]2([H])[C@]([H])([C@@]3(C([H])([H])[H])C(=C([H])C(C([H])([H])C3([H])[H])=O)C([H])=C2[H])C([H])([H])C4([H])[H])[C@@]14C([H])([H])[H],-3.63816,0.99943,0.298076,FALSE
699,Methylphenobarbital,DB00849,approved,"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)",InChIKey=ALARQZQTBTVLJV-UHFFFAOYSA-N,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,"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)/t13-/m1/s1",O=C1[C@@](C(N([H])C(N1C([H])([H])[H])=O)=O)(c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C([H])([H])[H],-3.64241,0.999212,0.298011,FALSE
1206,Fludiazepam,DB01567,approved; illicit,"InChI=1S/C16H12ClFN2O/c1-20-14-7-6-10(17)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3",InChIKey=ROYOYTLGDLIGBX-UHFFFAOYSA-N,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,"InChI=1S/C16H12ClFN2O/c1-20-14-7-6-10(17)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3",Clc(c([H])c([H])c1c2C(c3c([H])c([H])c([H])c([H])c3F)=NC([H])([H])C(N1C([H])([H])[H])=O)c2[H],-3.66154,0.998229,0.297717,FALSE
774,Misoprostol,DB00929,approved,"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",InChIKey=OJLOPKGSLYJEMD-URPKTTJQSA-N,CCCCC(C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC,"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","O([H])[C@]([H])(C([H])([H])C([C@]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])=O)[C@]1([H])\C([H])=C([H])\C([H])([H])[C@@](C([H])([H])[H])(C([H])([H])C(
[H])([H])C([H])([H])C([H])([H])[H])O[H]",-3.66283,0.998162,0.297698,FALSE
780,Salicylic acid,DB00936,approved,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",InChIKey=YGSDEFSMJLZEOE-UHFFFAOYSA-N,OC(=O)C1=CC=CC=C1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/p-1",O([H])c1c([H])c([H])c([H])c([H])c1C(=O)[O-],-3.68063,0.997248,0.297425,FALSE
1308,WF10,DB05389,approved; investigational,"InChI=1S/4ClHO2.O2.H2O/c4*2-1-3;1-2;/h4*(H,2,3);;1H2/p-4",InChIKey=VOWOEBADKMXUBU-UHFFFAOYSA-J,O.O=O.[O-][Cl]=O.[O-][Cl]=O.[O-][Cl]=O.[O-][Cl]=O,"InChI=1S/ClHO2/c2-1-3/h(H,2,3)",Cl(=O)O[H],-3.69158,0.996685,0.297257,FALSE
38,L-Leucine,DB00149,approved; nutraceutical,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",InChIKey=ROHFNLRQFUQHCH-YFKPBYRVSA-N,CC(C)C[C@H](N)C(O)=O,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",[O-]C(=O)[C@@]([H])([N+]([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],-3.69313,0.996605,0.297233,FALSE
878,Fenofibrate,DB01039,approved,"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",InChIKey=YMTINGFKWWXKFG-UHFFFAOYSA-N,CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1,"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",Clc(c([H])c([H])c1C(c(c([H])c([H])c2OC(C(=O)OC([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c([H])c2[H])=O)c([H])c1[H],-3.69432,0.996544,0.297215,FALSE
538,Warfarin,DB00682,approved,"InChI=1/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",InChIKey=PJVWKTKQMONHTI-UHFFFAOYNA-N,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2,"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/p-1/t15-/m0/s1",c1([H])c2c(OC(=O)C([C@@]([H])(C([H])([H])C(C([H])([H])[H])=O)c3c([H])c([H])c([H])c([H])c3[H])=C2[O-])c([H])c([H])c1[H],-3.69442,0.996539,0.297213,FALSE
662,Ribavirin,DB00811,approved,"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",InChIKey=IWUCXVSUMQZMFG-AFCXAGJDSA-N,NC(=O)C1=NN(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"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",O1[C@]([H])([C@@]([H])([C@@]([H])([C@@]1([H])C([H])([H])O[H])O[H])O[H])n2c([H])nc(C(N([H])[H])=O)n2,-3.70493,0.995999,0.297052,FALSE
398,Ciprofloxacin,DB00537,approved; investigational,"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)",InChIKey=MYSWGUAQZAJSOK-UHFFFAOYSA-N,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O,"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)",Fc(c([H])c(C(C(C(=O)[O-])=C([H])N1C2([H])C([H])([H])C2([H])[H])=O)c13)c(c3[H])N4C([H])([H])C([H])([H])[N+]([H])([H])C([H])([H])C4([H])[H],-3.70853,0.995814,0.296997,FALSE
813,Dactinomycin,DB00970,approved,"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",InChIKey=RJURFGZVJUQBHK-IIXSONLDSA-N,"[H][C@@]12CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)C1=C3N=C4C(OC3=C(C)C=C1)=C(C)C(=O)C(N)=C4C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@]3([H])CCCN3C(=O)[C@H](NC1=O)C(C)C)[C@@H](C)OC(=O)[C@
H](C(C)C)N(C)C(=O)CN(C)C2=O)C(C)C","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)/p+1/t33-,34-,36-,37-,42-,43-,44+,45+,48+,49+/m1/s1","C1(=[N+]([H])c2c(c(C([H])([H])[H])c([H])c([H])c2C(=O)N([H])[C@@]3([H])[C@]([H])(OC([C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])N(C([H])([H])[H])C(=O)C([H])([H])N(C([H])([H])[H])C(=O)[C@@]([H])(C([H
])([H])C([H])([H])C4([H])[H])N4C([C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])N([H])C3=O)=O)=O)C([H])([H])[H])O5)C5=C(C([H])([H])[H])C(=O)C(N([H])[H])=C1C(=O)N([H])[C@@]6([H])[C@]([H])(OC([C@]([H])
(C([H])(C([H])([H])[H])C([H])([H])[H])N(C([H])([H])[H])C(=O)C([H])([H])N(C([H])([H])[H])C(=O)[C@@]([H])(C([H])([H])C([H])([H])C7([H])[H])N7C([C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])N([H])C6=O)
=O)=O)C([H])([H])[H]",-3.72056,0.995195,0.296813,FALSE
936,Capecitabine,DB01101,approved; investigational,"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",InChIKey=GAGWJHPBXLXJQN-UORFTKCHSA-N,CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O,"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",FC(C(N([H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=NC(N1[C@@]2([H])[C@@]([H])([C@@]([H])([C@@]([H])(C([H])([H])[H])O2)O[H])O[H])=O)=C1[H],-3.72137,0.995154,0.2968,FALSE
235,Chlorzoxazone,DB00356,approved,"InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)",InChIKey=TZFWDZFKRBELIQ-UHFFFAOYSA-N,ClC1=CC2=C(OC(=O)N2)C=C1,"InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)/p+1",Clc(c([H])c([H])c1c2[N+]([H])([H])C(=O)O1)c2[H],-3.72245,0.995098,0.296784,FALSE
1272,Clofedanol,DB04837,approved; withdrawn,"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",InChIKey=WRCHFMBCVFFYEQ-UHFFFAOYSA-N,CN(C)CCC(O)(C1=CC=CC=C1)C1=CC=CC=C1Cl,"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/p+1/t17-/m1/s1",Clc1c([H])c([H])c([H])c([H])c1[C@](c2c([H])c([H])c([H])c([H])c2[H])(C([H])([H])C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])[H])O[H],-3.7343,0.994489,0.296602,FALSE
1254,Equilin,DB02187,approved,"InChI=1S/C18H20O2/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,2,6-9H2,1H3/t14-,16+,18+/m1/s1",InChIKey=WKRLQDKEXYKHJB-HFTRVMKXSA-N,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3,"InChI=1S/C18H20O2/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,2,6-9H2,1H3/t14-,16+,18+/m1/s1",c1(O[H])c([H])c([H])c([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])(C(=O)C([H])([H])C2([H])[H])[C@@]23[H])C3=C([H])C4([H])[H])c4c1[H],-3.74684,0.993845,0.29641,FALSE
40,L-Cysteine,DB00151,approved; nutraceutical,"InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/s2",InChIKey=XUJNEKJLAYXESH-RUOZJJLTNA-N,N[C@@H](CS)C(O)=O,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",C([O-])(=O)[C@@]([H])([N+]([H])([H])[H])C([H])([H])S[H],-3.75308,0.993523,0.296314,FALSE
53,Lipoic Acid,DB00166,approved; nutraceutical,"InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)",InChIKey=AGBQKNBQESQNJD-UHFFFAOYSA-N,OC(=O)CCCCC1CCSS1,"InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/p-1/t7-/m0/s1",C1([H])([H])C([H])([H])SS[C@@]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)[O-],-3.75871,0.993234,0.296228,FALSE
1062,L-DOPA,DB01235,approved,"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",InChIKey=WTDRDQBEARUVNC-LURJTMIESA-N,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O,"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",O([H])c(c(c([H])c([H])c1C([H])([H])[C@@]([H])(C(=O)[O-])[N+]([H])([H])[H])O[H])c1[H],-3.75969,0.993183,0.296213,FALSE
832,Exemestane,DB00990,approved; investigational,"InChI=1S/C20H24O2/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/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1",InChIKey=BFYIZQONLCFLEV-DAELLWKTSA-N,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(=C)C2=CC(=O)C=C[C@]12C,"InChI=1S/C20H24O2/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/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1",O=C(C([H])([H])C1([H])[H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]([H])([C@]2(C([H])([H])[H])C(=C([H])C(C([H])=C2[H])=O)C(=C([H])[H])C3([H])[H])[C@@]34[H])[C@@]14[H],-3.76469,0.992926,0.296136,FALSE
1181,Amrinone,DB01427,approved,"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)",InChIKey=RNLQIBCLLYYYFJ-UHFFFAOYSA-N,NC1=CC(=CNC1=O)C1=CC=NC=C1,"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)",O([H])c(c(c([H])c(c1[H])c(c([H])c([H])n2)c([H])c2[H])N([H])[H])n1,-3.76625,0.992846,0.296112,FALSE
79,Indecainide,DB00192,approved,"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)",InChIKey=UCEWGESNIULAGX-UHFFFAOYSA-N,CC(C)NCCCC1(C(N)=O)C2=CC=CC=C2C2=CC=CC=C12,"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)/p+1",O=C(C1(c2c(c([H])c([H])c([H])c2[H])c(c([H])c([H])c([H])c3[H])c13)C([H])([H])C([H])([H])C([H])([H])[N+]([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])N([H])[H],-3.77103,0.9926,0.296039,FALSE
990,Trimetrexate,DB01157,approved; investigational,"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)",InChIKey=NOYPYLRCIDNJJB-UHFFFAOYSA-N,COC1=CC(NCC2=C(C)C3=C(C=C2)N=C(N)N=C3N)=CC(OC)=C1OC,"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)/p+1",O(C([H])([H])[H])c(c(c(c1[H])OC([H])([H])[H])OC([H])([H])[H])c([H])c1N([H])C([H])([H])c2c([H])c([H])c3c(c(N([H])[H])nc(N([H])[H])[n+]3[H])c2C([H])([H])[H],-3.77634,0.992327,0.295957,FALSE
627,Tirofiban,DB00775,approved,"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",InChIKey=COKMIXFXJJXBQG-NRFANRHFSA-N,CCCCS(=O)(=O)N[C@@H](CC1=CC=C(OCCCCC2CCNCC2)C=C1)C(O)=O,"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","S(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(N([H])[C@]([H])(C(=O)[O-])C([H])([H])c(c([H])c([H])c1OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])C([H])([H])[N+]2([H])[H])C([H])([
H])C2([H])[H])c([H])c1[H])(=O)=O",-3.78073,0.992102,0.29589,FALSE
1135,Aprobarbital,DB01352,approved; illicit,"InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)",InChIKey=UORJNBVJVRLXMQ-UHFFFAOYSA-N,CC(C)C1(CC=C)C(=O)NC(=O)NC1=O,"InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)",C([H])([H])([H])C([H])(C1(C(=O)N([H])C(=O)N([H])C1=O)C([H])([H])C([H])=C([H])[H])C([H])([H])[H],-3.78103,0.992086,0.295885,FALSE
228,Clobazam,DB00349,approved; illicit,"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",InChIKey=CXOXHMZGEKVPMT-UHFFFAOYSA-N,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,"InChI=1S/C16H12ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-10H,1H3/q-1",Clc(c([H])c([H])c(c12)N(C([H])([H])[H])C([C-]([H])C(N1c3c([H])c([H])c([H])c([H])c3[H])=O)=O)c2[H],-3.78407,0.99193,0.295839,FALSE
1205,Clotiazepam,DB01559,approved; illicit,"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",InChIKey=CHBRHODLKOZEPZ-UHFFFAOYSA-N,CCC1=CC2=C(S1)N(C)C(=O)CN=C2C1=CC=CC=C1Cl,"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",Clc1c([H])c([H])c([H])c([H])c1C(c(c([H])c(C([H])([H])C([H])([H])[H])s2)c23)=NC([H])([H])C(N3C([H])([H])[H])=O,-3.78949,0.991651,0.295756,FALSE
34,Glycine,DB00145,approved; nutraceutical,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",InChIKey=DHMQDGOQFOQNFH-UHFFFAOYSA-N,NCC(O)=O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",[O-]C(C([H])([H])[N+]([H])([H])[H])=O,-3.79715,0.991257,0.295638,FALSE
418,Hydroxyzine,DB00557,approved,"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",InChIKey=ZQDWXGKKHFNSQK-UHFFFAOYSA-N,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,"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/p+1/t21-/m1/s1",Clc(c([H])c([H])c1[C@@]([H])(c2c([H])c([H])c([H])c([H])c2[H])[N+]3([H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])OC([H])([H])C([H])([H])O[H])C([H])([H])C3([H])[H])c([H])c1[H],-3.79772,0.991228,0.295629,FALSE
1039,Sparfloxacin,DB01208,approved,"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+",InChIKey=DZZWHBIBMUVIIW-DTORHVGOSA-N,C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O,"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+",Fc1c(c(c(c(C(C(C(=O)[O-])=C([H])N2C3([H])C([H])([H])C3([H])[H])=O)c12)N([H])[H])F)N4C([H])([H])[C@@]([H])(C([H])([H])[H])[N+]([H])([H])[C@@]([H])(C([H])([H])[H])C4([H])[H],-3.79939,0.991142,0.295604,FALSE
509,Pentazocine,DB00652,approved,"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",InChIKey=VOKSWYLNZZRQPF-GDIGMMSISA-N,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C,"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/p+1/t14-,18+,19+/m0/s1",[C@@]12(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])c(c([H])c([H])c(O[H])c3[H])c13)[N@+]([H])(C([H])([H])\C([H])=C(\C([H])([H])[H])/C([H])([H])[H])C([H])([H])C2([H])[H],-3.80331,0.99094,0.295544,FALSE
10,Pyruvic acid,DB00119,approved; nutraceutical,"InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)",InChIKey=LCTONWCANYUPML-UHFFFAOYSA-N,CC(=O)C(O)=O,"InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/p-1",[O-]C(C(C([H])([H])[H])=O)=O,-3.80855,0.990671,0.295463,FALSE
146,Anagrelide,DB00261,approved,"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)",InChIKey=OTBXOEAOVRKTNQ-UHFFFAOYSA-N,ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl,"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)",C1(N(C([H])([H])C(=O)N1[H])C([H])([H])c2c3c([H])c([H])c(c2Cl)Cl)=N3,-3.8115,0.990519,0.295418,FALSE
790,Phenprocoumon,DB00946,approved,"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",InChIKey=DQDAYGNAKTZFIW-UHFFFAOYSA-N,CCC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2,"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/p-1/t13-/m0/s1",c1([H])c2c(C([O-])=C([C@@]([H])(C([H])([H])C([H])([H])[H])c3c([H])c([H])c([H])c([H])c3[H])C(=O)O2)c([H])c([H])c1[H],-3.82294,0.989931,0.295242,FALSE
411,Propylthiouracil,DB00550,approved,"InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)",InChIKey=KNAHARQHSZJURB-UHFFFAOYSA-N,CCCC1=CC(=O)NC(=S)N1,"InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)",S([H])c(nc(c([H])c1C([H])([H])C([H])([H])C([H])([H])[H])O[H])n1,-3.82435,0.989858,0.295221,FALSE
942,Methyprylon,DB01107,approved; illicit; withdrawn,"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)",InChIKey=SIDLZWOQUZRBRU-UHFFFAOYSA-N,CCC1(CC)C(=O)NCC(C)C1=O,"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)/t7-/m0/s1",O=C([C@@]([H])(C([H])([H])[H])C([H])([H])N1[H])C(C1=O)(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],-3.82805,0.989668,0.295164,FALSE
334,Enoxacin,DB00467,approved,"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)",InChIKey=IDYZIJYBMGIQMJ-UHFFFAOYSA-N,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1,"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)",Fc(c([H])c(C(C(C(=O)[O-])=C([H])N1C([H])([H])C([H])([H])[H])=O)c1n2)c2N3C([H])([H])C([H])([H])[N+]([H])([H])C([H])([H])C3([H])[H],-3.83002,0.989566,0.295134,FALSE
1323,Prasugrel,DB06209,approved,"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",InChIKey=DTGLZDAWLRGWQN-UHFFFAOYSA-N,CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1,"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/t19-/m0/s1",C([H])([H])([H])C(Oc1sc2c(C([H])([H])N([C@@]([H])(c3c(F)c([H])c([H])c([H])c3[H])C(C4([H])C([H])([H])C4([H])[H])=O)C([H])([H])C2([H])[H])c1[H])=O,-3.83704,0.989205,0.295026,FALSE
186,Tranexamic Acid,DB00302,approved,"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-",InChIKey=GYDJEQRTZSCIOI-LJGSYFOKSA-N,NC[C@H]1CC[C@@H](CC1)C(O)=O,"InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)/p-1/t6-,7-",C1([H])([H])[C@@]([H])(C(=O)[O-])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])N([H])[H])C1([H])[H],-3.84524,0.988784,0.2949,FALSE
976,Amifostine,DB01143,approved; investigational,"InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10)",InChIKey=JKOQGQFVAUAYPM-UHFFFAOYSA-N,NCCCNCCSP(O)(O)=O,"InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10)",S(C([H])([H])C([H])([H])[N+]([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+]([H])([H])[H])P(=O)([O-])[O-],-3.846,0.988744,0.294889,FALSE
1091,Paliperidone,DB01267,approved,"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",InChIKey=PMXMIIMHBWHSKN-UHFFFAOYSA-N,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1,"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/p+1/t19-/m0/s1","Fc(c([H])c1[H])c([H])c(c1c([C@]([H])(C([H])([H])C([H])([H])[N@@+]2([H])C([H])([H])C([H])([H])C(=C(C([H])([H])[H])N=C([C@]([H])(C([H])([H])C([H])([H])C3([H])[H])O[H])N34)C4=O)C([H])([H])C2([H])[H])n5)o
5",-3.85966,0.988041,0.294679,FALSE
894,Echothiophate,DB01057,approved,"InChI=1S/C9H23NO3PS/c1-6-12-14(11,13-7-2)15-9-8-10(3,4)5/h6-9H2,1-5H3/q+1",InChIKey=BJOLKYGKSZKIGU-UHFFFAOYSA-N,CCOP(=O)(OCC)SCC[N+](C)(C)C,"InChI=1S/C9H23NO3PS/c1-6-12-14(11,13-7-2)15-9-8-10(3,4)5/h6-9H2,1-5H3/q+1",S(C([H])([H])C([H])([H])[N+](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])P(=O)(OC([H])([H])C([H])([H])[H])OC([H])([H])C([H])([H])[H],-3.86277,0.987882,0.294631,FALSE
925,Pentolinium,DB01090,approved,"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",InChIKey=XSBSKEQEUFOSDD-UHFFFAOYSA-N,C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1,"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",[N+]1(C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],-3.86468,0.987783,0.294602,FALSE
597,Gadobenate Dimeglumine,DB00743,approved,"InChI=1S/C22H31N3O11.2C7H17NO5.Gd/c26-18(27)10-23(6-7-24(11-19(28)29)12-20(30)31)8-9-25(13-21(32)33)17(22(34)35)15-36-14-16-4-2-1-3-5-16;2*1-8-2-4(10)6(12)7(13)5(11)3-9;/h1-5,17H,6-15H2,(H,26,27)(H,28
,29)(H,30,31)(H,32,33)(H,34,35);2*4-13H,2-3H2,1H3;/q;;;+3/p-3/t;2*4-,5+,6+,7+;/m.00./s1",InChIKey=OCDAWJYGVOLXGZ-VPVMAENOSA-K,[Gd+3].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.OC(=O)CN(CCN(CCN(CC(O)=O)C(COCC1=CC=CC=C1)C([O-])=O)CC([O-])=O)CC([O-])=O,"InChI=1S/C22H31N3O11/c26-18(27)10-23(6-7-24(11-19(28)29)12-20(30)31)8-9-25(13-21(32)33)17(22(34)35)15-36-14-16-4-2-1-3-5-16/h1-5,17H,6-15H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35)/p-3/t17-/m0/s1","O(C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])[C@@]([H])(C(=O)[O-])[N@@+]([H])(C([H])([H])C(=O)[O-])C([H])([H])C([H])([H])N(C([H])([H])C(=O)[O-])C([H])([H])C([H])([H])[N+]([H])(C([H])([H])C(
=O)[O-])C([H])([H])C(=O)[O-]",-3.86506,0.987764,0.294596,FALSE
122,Butabarbital,DB00237,approved; illicit,"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)",InChIKey=ZRIHAIZYIMGOAB-UHFFFAOYSA-N,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,"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)/t6-/m0/s1",O=C1C(C(N([H])C(N1[H])=O)=O)(C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],-3.86756,0.987635,0.294558,FALSE
1040,Dezocine,DB01209,approved,"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",InChIKey=VTMVHDZWSFQSQP-VBNZEHGJSA-N,[H][C@@]12CC3=CC=C(O)C=C3[C@@](C)(CCCCC1)[C@H]2N,"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/p+1/t12-,15-,16+/m0/s1",C1([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])(c(c([H])c(O[H])c2[H])c(C3([H])[H])c2[H])[C@@]([H])([N+]([H])([H])[H])[C@@]13[H],-3.86895,0.987564,0.294537,FALSE
629,Propiomazine,DB00777,approved,"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",InChIKey=UVOIBTBFPOZKGP-UHFFFAOYSA-N,CCC(=O)C1=CC2=C(SC3=CC=CC=C3N2CC(C)N(C)C)C=C1,"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/p+2/t14-/m0/s1",S1c(c([H])c([H])c([H])c2[H])c2[N@+]([H])(c3c1c([H])c([H])c(C(C([H])([H])C([H])([H])[H])=O)c3[H])C([H])([H])[C@]([H])(C([H])([H])[H])[N+]([H])(C([H])([H])[H])C([H])([H])[H],-3.87014,0.987502,0.294518,FALSE
1313,Sulfathiazole,DB06147,approved,"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)",InChIKey=JNMRHUJNCSQMMB-UHFFFAOYSA-N,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1,"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)",N([H])([H])c1c([H])c([H])c(S(N([H])c2sc([H])c([H])n2)(=O)=O)c([H])c1[H],-3.88194,0.986895,0.294337,FALSE
1222,Cilastatin,DB01597,approved,"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",InChIKey=DHSUYTOATWAVLW-WFVMDLQDSA-N,N[C@@H](CSCCCC\C=C(/NC(=O)[C@H]1CC1(C)C)C(=O)O)C(=O)O,"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)/p-1/b12-6-/t10-,11+/m1/s1",[C@@]1([H])(C(=O)N([H])\C(=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[C@]([H])([N+]([H])([H])[H])C([O-])=O)\C([O-])=O)C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],-3.88421,0.986778,0.294302,FALSE
130,Benzatropine,DB00245,approved,"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+",InChIKey=GIJXKZJWITVLHI-PMOLBWCYSA-N,[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(C1=CC=CC=C1)C1=CC=CC=C1)N2C,"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/p+1/t18-,19+,20+",[C@@]1(C([H])([H])C2([H])[H])([N@@+]([H])(C([H])([H])[H])[C@]2([H])C([H])([H])[C@@]([H])(OC([H])(c3c([H])c([H])c([H])c([H])c3[H])c4c([H])c([H])c([H])c([H])c4[H])C1([H])[H])[H],-3.88471,0.986753,0.294295,FALSE
913,Etidronic acid,DB01077,approved,"InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)",InChIKey=DBVJJBKOTRCVKF-UHFFFAOYSA-N,CC(O)(P(O)(O)=O)P(O)(O)=O,"InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)/p-4",P(C(C([H])([H])[H])(O[H])P(=O)([O-])[O-])(=O)([O-])[O-],-3.88518,0.986729,0.294287,FALSE
511,Estrone,DB00655,approved,"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",InChIKey=DNXHEGUUPJUMQT-CBZIJGRNSA-N,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,"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",O=C(C([H])([H])C1([H])[H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]([H])(c2c(c([H])c(c([H])c2[H])O[H])C([H])([H])C3([H])[H])[C@@]34[H])[C@@]14[H],-3.88566,0.986704,0.29428,FALSE
708,Drostanolone,DB00858,approved; illicit,"InChI=1S/C20H32O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h12-16,18,22H,4-11H2,1-3H3/t12-,13+,14+,15+,16+,18+,19+,20+/m1/s1",InChIKey=IKXILDNPCZPPRV-RFMGOVQKSA-N,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)[C@H](C)C[C@]12C,"InChI=1S/C20H32O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h12-16,18,22H,4-11H2,1-3H3/t12-,13+,14+,15+,16+,18+,19+,20+/m1/s1","C1([H])([H])C([H])([H])[C@]([H])(O[H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]([H])([C@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C3([H])[H])C([H])([H])C(=O)[C@]([H])(C([H])([H])[H])C2([H])[H])[C
@@]34[H])[C@@]14[H]",-3.88587,0.986693,0.294277,FALSE
1075,Iodixanol,DB01249,approved,"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)",InChIKey=NBQNWMBBSKPBAY-UHFFFAOYSA-N,CC(=O)N(CC(O)CN(C(C)=O)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I,"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)/p+2/t15-,16-,17-,18-/m0/s1","Ic1c(C(N([H])C([H])([H])[C@@]([H])(C([H])([H])O[H])O[H])=O)c(c(C(N([H])C([H])([H])[C@@]([H])(C([H])([H])O[H])O[H])=O)c(c1[N@@+]([H])(C(C([H])([H])[H])=O)C([H])([H])C([H])(C([H])([H])[N@@+]([H])(C(C([H
])([H])[H])=O)c2c(c(C(N([H])C([H])([H])[C@@]([H])(C([H])([H])O[H])O[H])=O)c(c(C(N([H])C([H])([H])[C@@]([H])(C([H])([H])O[H])O[H])=O)c2I)I)I)O[H])I)I",-3.88713,0.986629,0.294258,FALSE
35,Calcidiol,DB00146,approved; nutraceutical,"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",InChIKey=JWUBBDSIWDLEOM-DTOXIADCSA-N,C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,"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","C1([H])([H])C([H])([H])C([H])([H])\C(=C([H])/C([H])=C(/C2([H])[H])\C(=C([H])[H])C([H])([H])C([H])([H])[C@]2([H])O[H])\[C@@]([H])(C([H])([H])C([H])([H])[C@@]3([H])[C@@]([H])(C([H])([H])C([H])([H])C([H]
)([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]13C([H])([H])[H]",-3.89261,0.986347,0.294174,FALSE
665,Meloxicam,DB00814,approved,"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)",InChIKey=ZRVUJXDFFKFLMG-UHFFFAOYSA-N,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O,"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)",c12c(c([H])c([H])c([H])c1[H])S(=O)(=O)N(C(C(=O)N([H])c3sc(c([H])[n+]3[H])C([H])([H])[H])=C2[O-])C([H])([H])[H],-3.89294,0.98633,0.294169,FALSE
108,Diflorasone,DB00223,approved,"InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13-,14-,16-,17-,19-,20-,21-,22-/m0/s1",InChIKey=WXURHACBFYSXBI-XHIJKXOTSA-N,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,"InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13-,14-,16-,17-,19-,20-,21-,22-/m0/s1","[C@@]12(C([H])([H])[H])C(=C([H])C(=O)C([H])=C1[H])[C@@]([H])(F)C([H])([H])[C@@]([H])([C@]([H])(C([H])([H])[C@]([H])(C([H])([H])[H])[C@]3(O[H])C(C([H])([H])O[H])=O)[C@@]34C([H])([H])[H])[C@]2(F)[C@@]([
H])(O[H])C4([H])[H]",-3.8978,0.98608,0.294094,FALSE
922,Primaquine,DB01087,approved,"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",InChIKey=INDBQLZJXZLFIT-UHFFFAOYSA-N,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1,"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/p+1/t11-/m1/s1",O(C([H])([H])[H])c(c([H])c(c([H])c([H])c([H])n1)c12)c([H])c2N([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[N+]([H])([H])[H],-3.90129,0.9859,0.29404,FALSE
1249,Pargyline,DB01626,approved,"InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3",InChIKey=DPWPWRLQFGFJFI-UHFFFAOYSA-N,CN(CC#C)CC1=CC=CC=C1,"InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3",N(C([H])([H])[H])(C([H])([H])C#C[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H],-3.91527,0.985181,0.293826,FALSE
189,Mitomycin,DB00305,approved,"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",InChIKey=NWIBSHFKIJFRCO-WUDYKRTCSA-N,CO[C@]12[C@H]3N[C@H]3CN1C1=C([C@H]2COC(N)=O)C(=O)C(N)=C(C)C1=O,"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/h6-7,13,16,18,20H,3-4H2,1-2H3,(H2,17,22)/b16-9+/t6-,7+,13+,15-/m1/s1",O(C([H])([H])[H])[C@]([C@]([H])(C([H])([H])OC(N([H])[H])=O)C(C(C(C(C([H])([H])[H])=C1O[H])=N[H])=O)=C12)([C@]3([H])[C@]([H])(C4([H])[H])N3[H])N24,-3.91925,0.984976,0.293765,FALSE
208,Calcium Gluceptate,DB00326,approved,"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",InChIKey=FATUQANACHZLRT-KMRXSBRUSA-L,[Ca++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O,"InChI=1S/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)/p-1/t2-,3-,4+,5-,6-/m1/s1",O([H])[C@]([H])([C@]([H])([C@]([H])(C(=O)[O-])O[H])O[H])[C@@]([H])([C@@]([H])(C([H])([H])O[H])O[H])O[H],-3.92784,0.984535,0.293633,FALSE
1366,Isometheptene,DB06706,approved,"InChI=1S/C9H19N/c1-8(2)6-5-7-9(3)10-4/h6,9-10H,5,7H2,1-4H3",InChIKey=XVQUOJBERHHONY-UHFFFAOYSA-N,CNC(C)CCC=C(C)C,"InChI=1S/C9H19N/c1-8(2)6-5-7-9(3)10-4/h6,9-10H,5,7H2,1-4H3/p+1/t9-/m1/s1",C([H])([H])([H])[C@@]([H])([N+]([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])\C([H])=C(\C([H])([H])[H])/C([H])([H])[H],-3.9369,0.984069,0.293494,FALSE
45,L-Threonine,DB00156,approved; nutraceutical,"InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/s2",InChIKey=AYFVYJQAPQTCCC-FGNFWGHYNA-N,C[C@@H](O)[C@H](N)C(O)=O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",O=C([C@]([H])([C@@]([H])(C([H])([H])[H])O[H])[N+]([H])([H])[H])[O-],-3.93699,0.984064,0.293493,FALSE
1454,Formestane,DB08905,approved; investigational; withdrawn,"InChI=1S/C19H26O3/c1-18-10-8-15(20)17(22)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h11-13,22H,3-10H2,1-2H3/t11-,12-,13-,18+,19-/m0/s1",InChIKey=OSVMTWJCGUFAOD-KZQROQTASA-N,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C,"InChI=1S/C19H26O3/c1-18-10-8-15(20)17(22)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h11-13,22H,3-10H2,1-2H3/p-1/t11-,12-,13-,18+,19-/m0/s1",[C@]1(C([H])([H])[H])(C(=O)C([H])([H])C2([H])[H])[C@]2([H])[C@]([H])(C([H])([H])C([H])([H])C(=C([O-])C(=O)C([H])([H])C3([H])[H])[C@]34C([H])([H])[H])[C@]4([H])C([H])([H])C1([H])[H],-3.93735,0.984046,0.293487,FALSE
1384,Ammonium lactate,DB06768,approved,"InChI=1S/C3H6O3.H3N/c1-2(4)3(5)6;/h2,4H,1H3,(H,5,6);1H3",InChIKey=RZOBLYBZQXQGFY-UHFFFAOYSA-N,[NH4+].CC(O)C([O-])=O,"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m1/s1",C([O-])(=O)[C@]([H])(O[H])C([H])([H])[H],-3.93842,0.983991,0.293471,FALSE
1114,Polythiazide,DB01324,approved,"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)",InChIKey=CYLWJCABXYDINA-UHFFFAOYSA-N,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O,"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)/t10-/m1/s1",Clc(c(c1[H])S(N([H])[H])(=O)=O)c([H])c(c1S2(=O)=O)N([H])[C@@]([H])(C([H])([H])SC([H])([H])C(F)(F)F)N2C([H])([H])[H],-3.9422,0.983796,0.293413,FALSE
41,Thiamine,DB00152,approved; nutraceutical,"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",InChIKey=JZRWCGZRTZMZEH-UHFFFAOYSA-N,CC1=C(CCO)SC=[N+]1CC1=CN=C(C)N=C1N,"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",s1c([H])[n+](C([H])([H])c(c([H])nc(C([H])([H])[H])n2)c2N([H])[H])c(C([H])([H])[H])c1C([H])([H])C([H])([H])O[H],-3.95155,0.983316,0.29327,FALSE
521,Nilutamide,DB00665,approved,"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)",InChIKey=XWXYUMMDTVBTOU-UHFFFAOYSA-N,CC1(C)NC(=O)N(C1=O)C1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F,"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)",FC(c(c(c([H])c([H])c1N2C(N([H])C(C([H])([H])[H])(C([H])([H])[H])C2=O)=O)[N+](=O)[O-])c1[H])(F)F,-3.952,0.983292,0.293263,FALSE
469,Butorphanol,DB00611,approved; illicit,"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",InChIKey=IFKLAQQSCNILHL-QHAWAJNXSA-N,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1,"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",O([H])[C@](C([H])([H])C([H])([H])C([H])([H])C1([H])[H])([C@@]2([H])C([H])([H])c(c([H])c([H])c(c3[H])O[H])c34)[C@]14C([H])([H])C([H])([H])N2C([H])([H])C5([H])C([H])([H])C([H])([H])C5([H])[H],-3.95391,0.983194,0.293233,FALSE
636,Mefenamic acid,DB00784,approved,"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)",InChIKey=HYYBABOKPJLUIN-UHFFFAOYSA-N,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1,"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)/p-1",[O-]C(c1c([H])c([H])c([H])c([H])c1N([H])c2c([H])c([H])c([H])c(C([H])([H])[H])c2C([H])([H])[H])=O,-3.9556,0.983107,0.293207,FALSE
1204,Bromazepam,DB01558,approved; illicit,"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)",InChIKey=VMIYHDSEFNYJSL-UHFFFAOYSA-N,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1,"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)",Brc(c([H])c([H])c1c2C(c3c([H])c([H])c([H])c([H])n3)=NC([H])([H])C(N1[H])=O)c2[H],-3.9576,0.983004,0.293177,FALSE
380,Bentoquatam,DB00516,approved,InChI=1S/2Al.O2Si.H2O.3O/c;;1-3-2;;;;/h;;;1H2;;;,InChIKey=SVPXDRXYRYOSEX-UHFFFAOYSA-N,O.O=[Si]=O.O=[Al]O[Al]=O,InChI=1S/2Al.3O,[Al](=O)O[Al]=O,-3.97281,0.982222,0.292943,FALSE
336,Tenoxicam,DB00469,approved,"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/h2-7,18H,1H3,(H,14,15)/b13-10-",InChIKey=WZWYJBNHTWCXIM-RAXLEYEMSA-N,CN1\C(=C(/O)NC2=CC=CC=N2)C(=O)C2=C(C=CS2)S1(=O)=O,"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)",S1(c(c([H])c([H])s2)c2C(=C(C(N([H])c3c([H])c([H])c([H])c([H])n3)=O)N1C([H])([H])[H])O[H])(=O)=O,-3.97859,0.981924,0.292855,FALSE
1164,Tiotropium,DB01409,approved,"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-",InChIKey=LERNTVKEWCAPOY-KYQOMENCSA-N,C[N+]1(C)[C@H]2CC(C[C@@H]1[C@@H]1O[C@H]21)OC(=O)C(O)(C1=CC=CS1)C1=CC=CS1,"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+",s1c([H])c([H])c([H])c1C(c2c([H])c([H])c([H])s2)(C(=O)O[C@]([H])(C([H])([H])[C@@]([H])([C@]([H])([C@@]34[H])O3)[N+](C([H])([H])[H])(C([H])([H])[H])[C@@]45[H])C5([H])[H])O[H],-3.98487,0.981602,0.292758,FALSE
619,Clavulanate,DB00766,approved,"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",InChIKey=HZZVJAQRINQKSD-PBFISZAISA-N,[H][C@@]12CC(=O)N1[C@@H](C(O)=O)\C(O2)=C\CO,"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)/p-1/b4-1-/t6-,7-/m1/s1",O1\C(=C([H])/C([H])([H])O[H])\[C@]([H])(C(=O)[O-])N2[C@@]1([H])C([H])([H])C2=O,-3.98845,0.981418,0.292703,FALSE
421,Tigecycline,DB00560,approved,"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",InChIKey=FPZLLRFZJZRHSY-HJYUBDRYSA-N,[H][C@@]12CC3=C(C=C(NC(=O)CNC(C)(C)C)C(O)=C3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C,"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/h10,12,14,21,31,36-38,42H,8-9,11H2,1-7H3,(H2,30,41
)(H,32,35)/p+1/t12-,14-,21-,29-/m0/s1","c1([H])c(N([H])C(=O)C([H])([H])[N+]([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c(O[H])c2c(c1N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[C@@]([H])([C@@]([H])(C(=C(C3
=O)C(N([H])[H])=O)[O-])[N+]([H])(C([H])([H])[H])C([H])([H])[H])[C@]3(O[H])C4=O)C4=C2O[H]",-3.998,0.980926,0.292557,FALSE
801,Norgestimate,DB00957,approved,"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",InChIKey=KIQQMECNKUGGKA-NMYWJIRASA-N,[H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CC\C(C=C3CC[C@@]21[H])=N/O,"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","O(C(C([H])([H])[H])=O)[C@@]1(C#C[H])C([H])([H])C([H])([H])[C@@]([H])([C@@]2([H])[C@@]([H])([C@]3([H])C(=C([H])\C(\C([H])([H])C3([H])[H])=N\O[H])C([H])([H])C2([H])[H])C([H])([H])C4([H])[H])[C@@]14C([H]
)([H])C([H])([H])[H]",-4.00884,0.980368,0.292391,FALSE
670,Acetazolamide,DB00819,approved,"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)",InChIKey=BZKPWHYZMXOIDC-UHFFFAOYSA-N,CC(=O)NC1=NN=C(S1)S(N)(=O)=O,"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)",S(c1nnc(N([H])C(C([H])([H])[H])=O)s1)(N([H])[H])(=O)=O,-4.00925,0.980348,0.292384,FALSE
271,Progesterone,DB00396,approved,"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",InChIKey=RJKFOVLPORLFTN-LEKSSAKUSA-N,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,"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","O=C(C([H])([H])[H])[C@@]([H])(C([H])([H])C1([H])[H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]([H])([C@]2(C([H])([H])[H])C(=C([H])C(C([H])([H])C2([H])[H])=O)C([H])([H])C3([H])[H])[C@@]34[H])[C@@
]14[H]",-4.01684,0.979957,0.292268,FALSE
1081,Lisdexamfetamine,DB01255,approved; investigational,"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",InChIKey=VOBHXZCDAVEXEY-JSGCOSHPSA-N,C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN,"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)/p+2/t12-,14-/m0/s1",c1([H])c(C([H])([H])[C@]([H])(C([H])([H])[H])N([H])C(=O)[C@@]([H])([N+]([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+]([H])([H])[H])c([H])c([H])c([H])c1[H],-4.02019,0.979785,0.292216,FALSE
596,Mannitol,DB00742,approved; investigational,"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",InChIKey=FBPFZTCFMRRESA-KVTDHHQDSA-N,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,"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",C([H])([H])([C@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C([H])([H])O[H])O[H])O[H])O[H])O[H])O[H],-4.02141,0.979722,0.292198,FALSE
1050,Dantrolene,DB01219,approved,"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+",InChIKey=OZOMQRBLCMDCEG-VIZOYTHASA-N,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O,"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+",C1(=O)N(\N=C([H])\c(c([H])c([H])c2c(c([H])c3[H])c([H])c([H])c3[N+](=O)[O-])o2)C([H])([H])C(=O)N1[H],-4.02197,0.979693,0.292189,FALSE
30,Riboflavin,DB00140,approved; nutraceutical,"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",InChIKey=AUNGANRZJHBGPY-SCRDCRAPSA-N,CC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=NC2=C1,"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",C(C1=Nc(c([H])c(C([H])([H])[H])c(C([H])([H])[H])c2[H])c23)(=NC(=O)N([H])C1=O)N3C([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])O[H],-4.02259,0.979661,0.29218,FALSE
309,Allopurinol,DB00437,approved,"InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)",InChIKey=OFCNXPDARWKPPY-UHFFFAOYSA-N,O=C1N=CN=C2NNC=C12,"InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)",O([H])c(c(c([H])n1)c2n1[H])nc([H])n2,-4.03474,0.979036,0.291993,FALSE
1400,Raltegravir,DB06817,approved,"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)",InChIKey=CZFFBEXEKNGXKS-UHFFFAOYSA-N,CN1C(=O)C(O)=C(N=C1C(C)(C)NC(=O)C1=NN=C(C)O1)C(=O)NCC1=CC=C(F)C=C1,"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)/p-1",C([H])([H])([H])N1C(C(N([H])C(c2oc(C([H])([H])[H])nn2)=O)(C([H])([H])[H])C([H])([H])[H])=NC(C(N([H])C([H])([H])c3c([H])c([H])c(F)c([H])c3[H])=O)=C([O-])C1=O,-4.03908,0.978812,0.291926,FALSE
195,Pentobarbital,DB00312,approved,"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)",InChIKey=WEXRUCMBJFQVBZ-UHFFFAOYSA-N,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,"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)/t7-/m0/s1",O=C1C(C(N([H])C(N1[H])=O)=O)(C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H],-4.04329,0.978596,0.291862,FALSE
796,Naratriptan,DB00952,approved; investigational,"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",InChIKey=AMKVXSZCKVJAGH-UHFFFAOYSA-N,CNS(=O)(=O)CCC1=CC2=C(NC=C2C2CCN(C)CC2)C=C1,"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/p+1",S(C([H])([H])C([H])([H])c(c([H])c([H])c(c1c(c2[H])[C@@]([H])(C([H])([H])C([H])([H])[N@@+]3([H])C([H])([H])[H])C([H])([H])C3([H])[H])n2[H])c1[H])(N([H])C([H])([H])[H])(=O)=O,-4.04663,0.978424,0.291811,FALSE
151,Dicoumarol,DB00266,approved,"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",InChIKey=DOBMPNYZJYQDGZ-UHFFFAOYSA-N,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2,"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/p-2",C1(=C([O-])c2c(c([H])c([H])c([H])c2[H])OC1=O)C([H])([H])C3=C([O-])c4c(c([H])c([H])c([H])c4[H])OC3=O,-4.04761,0.978373,0.291796,FALSE
404,Amoxapine,DB00543,approved,"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",InChIKey=QWGDMFLQWFTERH-UHFFFAOYSA-N,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1,"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/p+1",Clc(c([H])c([H])c1c2C(=Nc3c(c([H])c([H])c([H])c3[H])O1)[N+]4([H])C([H])([H])C([H])([H])N([H])C([H])([H])C4([H])[H])c2[H],-4.05393,0.978048,0.291699,FALSE
16,Vitamin C,DB00126,approved; nutraceutical,"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",InChIKey=CIWBSHSKHKDKBQ-JLAZNSOCSA-N,[H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10-11H,1H2/p-1/t2-,5+/m0/s1",O1[C@]([H])([C@@]([H])(O[H])C([H])([H])O[H])C(C(=C1O[H])[O-])=O,-4.066,0.977427,0.291513,FALSE
860,Bethanechol,DB01019,approved,"InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1",InChIKey=NZUPCNDJBJXXRF-UHFFFAOYSA-O,CC(C[N+](C)(C)C)OC(N)=O,"InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1/t6-/m1/s1",O(C(N([H])[H])=O)[C@]([H])(C([H])([H])[H])C([H])([H])[N+](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],-4.0701,0.977216,0.29145,FALSE
1271,Maraviroc,DB04835,approved; investigational,"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",InChIKey=GSNHKUDZZFZSJB-HLMSNRGBSA-N,[H][C@]12CC[C@]([H])(CC(C1)N1C(C)=NN=C1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)C1=CC=CC=C1,"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)/p+1/t23-,24+,25-,26-/m0
/s1","FC(C([H])([H])C([H])([H])C1([H])C(N([H])[C@]([H])(c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C([H])([H])[N@+]([H])([C@@]([H])(C([H])([H])C3([H])[H])C([H])([H])[C@@]([H])(C4([H])[H])n5c(C([H])([H])[H])
nnc5C([H])(C([H])([H])[H])C([H])([H])[H])[C@]34[H])=O)(C([H])([H])C1([H])[H])F",-4.07196,0.977121,0.291422,FALSE
1321,Tapentadol,DB06204,approved,"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",InChIKey=KWTWDQCKEHXFFR-SMDDNHRTSA-N,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1,"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/p+1/t11-,14+/m0/s1",O([H])c(c([H])c([H])c([H])c1[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])[H])c1[H],-4.07334,0.977049,0.291401,FALSE
814,Azelastine,DB00972,approved,"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",InChIKey=MBUVEWMHONZEQD-UHFFFAOYSA-N,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,"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/p+1/t18-/m1/s1",Clc(c([H])c([H])c1C([H])([H])C(c(c([H])c([H])c([H])c2[H])c2C(N3[C@@]([H])(C([H])([H])C4([H])[H])C([H])([H])C([H])([H])C([H])([H])[N@+]4([H])C([H])([H])[H])=O)=N3)c([H])c1[H],-4.08768,0.976311,0.291181,FALSE
515,Acamprosate,DB00659,approved; investigational,"InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)",InChIKey=AFCGFAGUEYAMAO-UHFFFAOYSA-N,CC(=O)NCCCS(O)(=O)=O,"InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)/p-1",S(C([H])([H])C([H])([H])C([H])([H])N([H])C(C([H])([H])[H])=O)(=O)(=O)[O-],-4.10957,0.975184,0.290844,FALSE
992,Halothane,DB01159,approved,"InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H",InChIKey=BCQZXOMGPXTTIC-UHFFFAOYSA-N,FC(F)(F)C(Cl)Br,"InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H/t1-/m1/s1",Br[C@@]([H])(C(F)(F)F)Cl,-4.12427,0.974428,0.290619,FALSE
1148,Dihydroxyaluminium,DB01375,approved,"InChI=1S/C2H5NO2.Al.2H2O/c3-1-2(4)5;;;/h1,3H2,(H,4,5);;2*1H2/q;+1;;/p-1",InChIKey=RBNPZEHAODHBPZ-UHFFFAOYSA-M,O.O.NCC(=O)O[Al],"InChI=1S/C2H5NO2.Al.2H/c3-1-2(4)5;;;/h1,3H2,(H,4,5);;;/q;+1;;",[Al]([H])([H])OC(C([H])([H])[N+]([H])([H])[H])=O,-4.13048,0.974108,0.290523,FALSE
145,Cycloserine,DB00260,approved,"InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1",InChIKey=DYDCUQKUCUHJBH-UWTATZPHSA-N,N[C@@H]1CONC1=O,"InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1",O1N([H])C(=O)[C@]([H])(N([H])[H])C1([H])[H],-4.1397,0.973634,0.290382,FALSE
1412,Isothipendyl,DB08802,approved,"InChI=1S/C16H19N3S/c1-12(18(2)3)11-19-13-7-4-5-8-14(13)20-15-9-6-10-17-16(15)19/h4-10,12H,11H2,1-3H3",InChIKey=OQJBSDFFQWMKBQ-UHFFFAOYSA-N,CC(CN1C2=CC=CC=C2SC2=C1N=CC=C2)N(C)C,"InChI=1S/C16H19N3S/c1-12(18(2)3)11-19-13-7-4-5-8-14(13)20-15-9-6-10-17-16(15)19/h4-10,12H,11H2,1-3H3/p+2/t12-/m1/s1",S1c(c([H])c([H])c([H])n2)c2[N@+]([H])(c3c1c([H])c([H])c([H])c3[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[N+]([H])(C([H])([H])[H])C([H])([H])[H],-4.14034,0.9736,0.290372,FALSE
1259,Oxitriptan,DB02959,approved; nutraceutical,"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",InChIKey=LDCYZAJDBXYCGN-VIFPVBQESA-N,N[C@@H](CC1=CNC2=C1C=C(O)C=C2)C(O)=O,"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",[N+]([H])([H])([H])[C@@]([H])(C([H])([H])c1c([H])n([H])c2c1c([H])c(O[H])c([H])c2[H])C([O-])=O,-4.15665,0.972761,0.290122,FALSE
31,N-Acetyl-D-glucosamine,DB00141,approved; nutraceutical,"InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8+/m0/s1",InChIKey=MBLBDJOUHNCFQT-LXGUWJNJSA-N,[H]C(=O)[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8+/m0/s1",C([H])([C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C([H])([H])O[H])O[H])O[H])O[H])N([H])C(C([H])([H])[H])=O)=O,-4.16141,0.972516,0.290049,FALSE
1443,Linagliptin,DB08882,approved,"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",InChIKey=LTXREWYXXSTFRX-QGZVFWFLSA-N,CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1,"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/p+1/t17-/m1/s1","c1([H])c([H])c(nc(C([H])([H])N2C(=O)c(n(C([H])([H])C#CC([H])([H])[H])c(N3C([H])([H])C([H])([H])C([H])([H])[C@@]([H])([N+]([H])([H])[H])C3([H])[H])n4)c4N(C([H])([H])[H])C2=O)nc5C([H])([H])[H])c5c([H])c
1[H]",-4.16221,0.972475,0.290036,FALSE
859,Guanfacine,DB01018,approved; investigational,"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)",InChIKey=INJOMKTZOLKMBF-UHFFFAOYSA-N,NC(=N)NC(=O)CC1=C(Cl)C=CC=C1Cl,"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)/p+1",c1(c(Cl)c([H])c([H])c([H])c1Cl)C([H])([H])C(=O)N([H])C(=[N+]([H])[H])N([H])[H],-4.16613,0.972273,0.289976,FALSE
1273,Cyclandelate,DB04838,approved,"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",InChIKey=WZHCOOQXZCIUNC-UHFFFAOYSA-N,CC1CC(CC(C)(C)C1)OC(=O)C(O)C1=CC=CC=C1,"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/t12-,14+,15-/m1/s1",O(C([C@@]([H])(c1c([H])c([H])c([H])c([H])c1[H])O[H])=O)[C@@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H],-4.16627,0.972265,0.289974,FALSE
1043,Ceftriaxone,DB01212,approved,"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",InChIKey=VAAUVRVFOQPIGI-SPQHTLEESA-N,[H][C@]12SCC(CSC3=NC(=O)C(=O)NN3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O,"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,(H5,19,20,21,23,27,29,31,32)/p-2/b24-8-/t9-,15-
/m1/s1",[C@@]1([H])(SC([H])([H])C(C([H])([H])SC(N(C([H])([H])[H])[N-]C(=O)C2=O)=N2)=C3C(=O)[O-])N3C(=O)[C@@]1([H])N([H])C(\C(=N/OC([H])([H])[H])\c4nc(N([H])[H])sc4[H])=O,-4.16697,0.972229,0.289963,FALSE
324,Pethidine,DB00454,approved,"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",InChIKey=XADCESSVHJOZHK-UHFFFAOYSA-N,CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1,"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/p+1",O(C([H])([H])C([H])([H])[H])C([C@](c1c([H])c([H])c([H])c([H])c1[H])(C([H])([H])C([H])([H])[N@+]2([H])C([H])([H])[H])C([H])([H])C2([H])[H])=O,-4.16831,0.97216,0.289943,FALSE
25,L-Tyrosine,DB00135,approved; nutraceutical,"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",InChIKey=OUYCCCASQSFEME-QMMMGPOBSA-N,N[C@@H](CC1=CC=C(O)C=C1)C(O)=O,"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",[O-]C([C@]([H])(C([H])([H])c1c([H])c([H])c(c([H])c1[H])O[H])[N+]([H])([H])[H])=O,-4.18175,0.971468,0.289736,FALSE
1144,Mephentermine,DB01365,approved,"InChI=1S/C11H17N/c1-11(2,12-3)9-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3",InChIKey=RXQCGGRTAILOIN-UHFFFAOYSA-N,CNC(C)(C)CC1=CC=CC=C1,"InChI=1S/C11H17N/c1-11(2,12-3)9-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3/p+1",[N+]([H])([H])(C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H],-4.18606,0.971246,0.28967,FALSE
945,Colistimethate,DB01111,approved,"InChI=1S/C58H110N16O28S5/c1-9-35(6)12-10-11-13-46(77)65-38(14-20-59-28-103(88,89)90)53(82)74-48(37(8)76)58(87)70-41(17-23-62-31-106(97,98)99)50(79)68-43-19-25-64-57(86)47(36(7)75)73-54(83)42(18-24-63-
32-107(100,101)102)67-49(78)39(15-21-60-29-104(91,92)93)69-55(84)44(26-33(2)3)72-56(85)45(27-34(4)5)71-52(81)40(66-51(43)80)16-22-61-30-105(94,95)96/h33-45,47-48,59-63,75-76H,9-32H2,1-8H3,(H,64,86)(H,
65,77)(H,66,80)(H,67,78)(H,68,79)(H,69,84)(H,70,87)(H,71,81)(H,72,85)(H,73,83)(H,74,82)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)/p-5",InChIKey=BSSIRFLGSWHWDE-UHFFFAOYSA-I,"CCC(C)CCCCC(=O)NC(CCNCS([O-])(=O)=O)C(=O)NC(C(C)O)C(=O)NC(CCNCS([O-])(=O)=O)C(=O)NC1CCNC(=O)C(NC(=O)C(CCNCS([O-])(=O)=O)NC(=O)C(CCNCS([O-])(=O)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCNCS([O-])(=O)=
O)NC1=O)C(C)O","InChI=1S/C58H110N16O28S5/c1-9-35(6)12-10-11-13-46(77)65-38(14-20-59-28-103(88,89)90)53(82)74-48(37(8)76)58(87)70-41(17-23-62-31-106(97,98)99)50(79)68-43-19-25-64-57(86)47(36(7)75)73-54(83)42(18-24-63-
32-107(100,101)102)67-49(78)39(15-21-60-29-104(91,92)93)69-55(84)44(26-33(2)3)72-56(85)45(27-34(4)5)71-52(81)40(66-51(43)80)16-22-61-30-105(94,95)96/h33-45,47-48,59-63,75-76H,9-32H2,1-8H3,(H,64,86)(H,
65,77)(H,66,80)(H,67,78)(H,68,79)(H,69,84)(H,70,87)(H,71,81)(H,72,85)(H,73,83)(H,74,82)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)/t35-,36-,37-,38-,39+,40+,41-,42+,43+,44-,45+,47-,
48-/m0/s1","S(C([H])([H])[N+]([H])([H])C([H])([H])C([H])([H])[C@]([H])(C(N([H])[C@@]([H])(C(N1[H])=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])=O)N([H])C([C@@]([H])(C([H])([H])C([H])([H])N([H])C([C@]([H])([
C@]([H])(C([H])([H])[H])O[H])N([H])C([C@@]([H])(C([H])([H])C([H])([H])[N+]([H])([H])C([H])([H])S(=O)(=O)[O-])N([H])C([C@@]([H])(C([H])([H])C([H])([H])[N+]([H])([H])C([H])([H])S(=O)(=O)[O-])N([H])C([C@
]1([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])=O)=O)=O)=O)N([H])C([C@]([H])(C([H])([H])C([H])([H])[N+]([H])([H])C([H])([H])S(=O)(=O)[O-])N([H])C([C@]([H])([C@]([H])(C([H])([H])[H])O[H])N([H])
C([C@]([H])(C([H])([H])C([H])([H])[N+]([H])([H])C([H])([H])S(=O)(=O)[O-])N([H])C(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])=O)=O)=O)=O)=O)(=O)(=O)
[O-]",-4.18782,0.971156,0.289643,FALSE
523,Histamine Phosphate,DB00667,approved,"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)",InChIKey=ZHIBQGJKHVBLJJ-UHFFFAOYSA-N,OP(O)(O)=O.OP(O)(O)=O.NCCC1=CN=CN1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)/p+1",n1c([H])n([H])c([H])c1C([H])([H])C([H])([H])[N+]([H])([H])[H],-4.18905,0.971092,0.289624,FALSE
1074,Isocarboxazid,DB01247,approved,"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)",InChIKey=XKFPYPQQHFEXRZ-UHFFFAOYSA-N,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,"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)",o1c(C([H])([H])[H])c([H])c(C(N([H])N([H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])=O)n1,-4.19044,0.971021,0.289603,FALSE
57,Menadione,DB00170,approved; nutraceutical,"InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3",InChIKey=MJVAVZPDRWSRRC-UHFFFAOYSA-N,CC1=CC(=O)C2=CC=CC=C2C1=O,"InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3",O=C1C(C([H])([H])[H])=C([H])C(c(c([H])c([H])c([H])c2[H])c12)=O,-4.19479,0.970797,0.289536,FALSE
397,Guanidine,DB00536,approved,"InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)",InChIKey=ZRALSGWEFCBTJO-UHFFFAOYSA-N,NC(N)=N,"InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)/p+1",N([H])([H])C(=[N+]([H])[H])N([H])[H],-4.19981,0.970538,0.289459,FALSE
1354,Xylometazoline,DB06694,approved,"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)",InChIKey=HUCJFAOMUPXHDK-UHFFFAOYSA-N,CC1=CC(=CC(C)=C1CC1=NCCN1)C(C)(C)C,"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)/p+1",C([H])([H])([H])c1c(C([H])([H])C(N([H])C([H])([H])C2([H])[H])=[N+]2[H])c(C([H])([H])[H])c([H])c(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c1[H],-4.20126,0.970464,0.289437,FALSE
882,Memantine,DB01043,approved; investigational,"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",InChIKey=BUGYDGFZZOZRHP-UHFFFAOYSA-N,CC12CC3CC(C)(C1)CC(N)(C3)C2,"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/p+1/t9-,10+,11-,12-",[N+]([H])([H])([H])[C@@](C([H])([H])[C@@]([H])(C([H])([H])[C@]1(C([H])([H])[H])C2([H])[H])C([H])([H])[C@@]23C([H])([H])[H])(C1([H])[H])C3([H])[H],-4.21425,0.969795,0.289237,FALSE
905,Clonazepam,DB01068,approved; illicit,"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)",InChIKey=DGBIGWXXNGSACT-UHFFFAOYSA-N,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1,"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)/p+1",Clc1c([H])c([H])c([H])c([H])c1C(c2c3c([H])c([H])c(c2[H])[N+](=O)[O-])=[N+]([H])C([H])([H])C(N3[H])=O,-4.21686,0.96966,0.289197,FALSE
1087,Decitabine,DB01262,approved; investigational,"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",InChIKey=XAUDJQYHKZQPEU-KVQBGUIXSA-N,NC1=NC(=O)N(C=N1)[C@H]1C[C@H](O)[C@@H](CO)O1,"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",O1[C@]([H])(C([H])([H])[C@@]([H])([C@@]1([H])C([H])([H])O[H])O[H])N2C([H])=NC(N([H])[H])=NC2=O,-4.22073,0.969461,0.289137,FALSE
125,Alclometasone,DB00240,approved,"InChI=1S/C22H29ClO5/c1-11-6-14-18-15(23)8-12-7-13(25)4-5-20(12,2)19(18)16(26)9-21(14,3)22(11,28)17(27)10-24/h4-5,7,11,14-16,18-19,24,26,28H,6,8-10H2,1-3H3/t11-,14+,15-,16+,18-,19+,20+,21+,22+/m1/s1",InChIKey=FJXOGVLKCZQRDN-PHCHRAKRSA-N,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C,"InChI=1S/C22H29ClO5/c1-11-6-14-18-15(23)8-12-7-13(25)4-5-20(12,2)19(18)16(26)9-21(14,3)22(11,28)17(27)10-24/h4-5,7,11,14-16,18-19,24,26,28H,6,8-10H2,1-3H3/t11-,14+,15-,16+,18-,19+,20+,21+,22+/m1/s1","C1([H])=C([H])[C@](C([H])([H])[H])([C@@]([H])([C@@]([H])(O[H])C([H])([H])[C@](C([H])([H])[H])([C@@](O[H])(C(=O)C([H])([H])O[H])[C@]([H])(C([H])([H])[H])C2([H])[H])[C@@]23[H])[C@@]3([H])[C@]([H])(Cl)C4
([H])[H])C4=C([H])C1=O",-4.23436,0.968759,0.288928,FALSE
1444,Gadoxetate,DB08884,approved,"InChI=1/C23H33N3O11.Gd.2Na/c1-2-37-18-5-3-16(4-6-18)9-17(26(14-22(33)34)15-23(35)36)10-24(11-19(27)28)7-8-25(12-20(29)30)13-21(31)32;;;/h3-6,17H,2,7-15H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,
36);;;/q;+3;2*+1/p-5",InChIKey=SLYTULCOCGSBBJ-UHFFFAOYNA-I,[Na+].[Na+].[Gd+3].CCOC1=CC=C(CC(CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)N(CC([O-])=O)CC([O-])=O)C=C1,"InChI=1S/C23H33N3O11/c1-2-37-18-5-3-16(4-6-18)9-17(26(14-22(33)34)15-23(35)36)10-24(11-19(27)28)7-8-25(12-20(29)30)13-21(31)32/h3-6,17H,2,7-15H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)/p-3/t
17-/m1/s1","C(C([H])([H])[N+]([H])(C([H])([H])C(=O)[O-])[C@]([H])(C([H])([H])c1c([H])c([H])c(OC([H])([H])C([H])([H])[H])c([H])c1[H])C([H])([H])N(C([H])([H])C([O-])=O)C([H])([H])C([H])([H])[N+]([H])(C([H])([H])C(=
O)[O-])C([H])([H])C(=O)[O-])(=O)[O-]",-4.23722,0.968611,0.288884,FALSE
991,Bretylium,DB01158,approved,"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",InChIKey=AAQOQKQBGPPFNS-UHFFFAOYSA-N,CC[N+](C)(C)CC1=CC=CC=C1Br,"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",Brc1c([H])c([H])c([H])c([H])c1C([H])([H])[N+](C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],-4.24096,0.968419,0.288827,FALSE
757,Tinidazole,DB00911,approved; investigational,"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",InChIKey=HJLSLZFTEKNLFI-UHFFFAOYSA-N,CCS(=O)(=O)CCN1C(C)=NC=C1[N+]([O-])=O,"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",S(C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])n1c(c([H])nc1C([H])([H])[H])[N+](=O)[O-])(=O)=O,-4.25472,0.96771,0.288615,FALSE
1121,Cefoxitin,DB01331,approved,"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",InChIKey=WZOZEZRFJCJXNZ-ZBFHGGJFSA-N,[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@]2(NC(=O)CC1=CC=CS1)OC)C(O)=O,"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)/p-1/t14-,16+/m1/s1",S1C([H])([H])C(C([H])([H])OC(N([H])[H])=O)=C(C(=O)[O-])N2[C@@]1([H])[C@@](C2=O)(N([H])C(C([H])([H])c3c([H])c([H])c([H])s3)=O)OC([H])([H])[H],-4.25679,0.967603,0.288583,FALSE
1409,Antazoline,DB08799,approved,"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)",InChIKey=REYFJDPCWQRWAA-UHFFFAOYSA-N,C(N(CC1=CC=CC=C1)C1=CC=CC=C1)C1=NCCN1,"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)",N(c1c([H])c([H])c([H])c([H])c1[H])(C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C(N([H])C([H])([H])C3([H])[H])=N3,-4.258,0.967541,0.288565,FALSE
84,Oseltamivir,DB00198,approved,"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",InChIKey=VSZGPKBBMSAYNT-RRFJBIMHSA-N,CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1,"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)/p+1/t13-,14+,15+/m0/s1",O(C([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(C([H])=C(C(=O)OC([H])([H])C([H])([H])[H])C([H])([H])[C@]1([H])[N+]([H])([H])[H])[C@]1([H])N([H])C(C([H])([H])[H])=O,-4.25833,0.967524,0.28856,FALSE
761,Amantadine,DB00915,approved,"InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2",InChIKey=DKNWSYNQZKUICI-UHFFFAOYSA-N,NC12CC3CC(CC(C3)C1)C2,"InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2/p+1/t7-,8+,9-,10-",[N+]([H])([H])([H])C12C([H])([H])[C@@]([H])(C([H])([H])[C@]([H])(C3([H])[H])C1([H])[H])C([H])([H])[C@]3([H])C2([H])[H],-4.27268,0.966785,0.288339,FALSE
1134,Amobarbital,DB01351,approved; illicit,"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)",InChIKey=VIROVYVQCGLCII-UHFFFAOYSA-N,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,"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)",O=C1C(C(N([H])C(N1[H])=O)=O)(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],-4.27577,0.966626,0.288292,FALSE
718,Benzonatate,DB00868,approved,"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",InChIKey=MAFMQEKGGFWBAB-UHFFFAOYSA-N,CCCCNC1=CC=C(C=C1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC,"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","O(C([H])([H])C([H])([H])OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])OC(c(c([H])c([H])c1N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])c([H])c1[H])=O)C([H])([H])C([H])([
H])OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])OC([H])([H])[H]",-4.30117,0.965317,0.287902,FALSE
1228,Meticillin,DB01603,approved,"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",InChIKey=RJQXTJLFIWVMTO-TYNCELHUSA-N,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(OC)C=CC=C1OC)C(O)=O,"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)/p-1/t11-,12+,15-/m1/s1",S1C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C(=O)[O-])N2[C@@]1([H])[C@@]([H])(C2=O)N([H])C(c3c(c([H])c([H])c([H])c3OC([H])([H])[H])OC([H])([H])[H])=O,-4.3099,0.964867,0.287767,FALSE
406,Pyridostigmine,DB00545,approved,"InChI=1S/C9H13N2O2/c1-10(2)9(12)13-8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1",InChIKey=RVOLLAQWKVFTGE-UHFFFAOYSA-N,CN(C)C(=O)OC1=C[N+](C)=CC=C1,"InChI=1S/C9H13N2O2/c1-10(2)9(12)13-8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1",O(C(N(C([H])([H])[H])C([H])([H])[H])=O)c(c([H])c([H])c([H])[n+]1C([H])([H])[H])c1[H],-4.31168,0.964775,0.28774,FALSE
1329,Rivaroxaban,DB06228,approved,"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",InChIKey=KGFYHTZWPPHNLQ-AWEZNQCLSA-N,ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O,"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)/p+1/t14-/m0/s1",c1([H])c([N@@+]2([H])C(=O)C([H])([H])OC([H])([H])C2([H])[H])c([H])c([H])c(N3C(=O)O[C@@]([H])(C([H])([H])N([H])C(c4sc(Cl)c([H])c4[H])=O)C3([H])[H])c1[H],-4.31846,0.964426,0.287636,FALSE
698,Cysteamine,DB00847,approved; investigational,"InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2",InChIKey=UFULAYFCSOUIOV-UHFFFAOYSA-N,NCCS,"InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2/p+1",S([H])C([H])([H])C([H])([H])[N+]([H])([H])[H],-4.32734,0.963969,0.287499,FALSE
626,Hydroflumethiazide,DB00774,approved,"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)",InChIKey=DMDGGSIALPNSEE-UHFFFAOYSA-N,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F,"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)",S1(c2c(c([H])c(C(F)(F)F)c(c2[H])S(N([H])[H])(=O)=O)N([H])C([H])([H])N1[H])(=O)=O,-4.34686,0.962963,0.287199,FALSE
828,Glycopyrrolate,DB00986,approved; investigational,"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",InChIKey=ANGKOCUUWGHLCE-UHFFFAOYSA-N,C[N+]1(C)CCC(C1)OC(=O)C(O)(C1CCCC1)C1=CC=CC=C1,"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/t17-,19+/m0/s1",O(C([C@@](c1c([H])c([H])c([H])c([H])c1[H])(C2([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])O[H])=O)[C@@]([H])(C([H])([H])C([H])([H])[N+]3(C([H])([H])[H])C([H])([H])[H])C3([H])[H],-4.34767,0.962921,0.287187,FALSE
176,Etomidate,DB00292,approved,"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",InChIKey=NPUKDXXFDDZOKR-LLVKDONJSA-N,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1,"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",c1(c([H])nc([H])n1[C@]([H])(C([H])([H])[H])c2c([H])c([H])c([H])c([H])c2[H])C(OC([H])([H])C([H])([H])[H])=O,-4.35613,0.962485,0.287057,FALSE
928,Dimethyl sulfoxide,DB01093,approved,InChI=1S/C2H6OS/c1-4(2)3/h1-2H3,InChIKey=IAZDPXIOMUYVGZ-UHFFFAOYSA-N,CS(C)=O,InChI=1S/C2H6OS/c1-4(2)3/h1-2H3,S(C([H])([H])[H])(C([H])([H])[H])=O,-4.36334,0.962114,0.286946,FALSE
822,Ramelteon,DB00980,approved; investigational,"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",InChIKey=YLXDSYKOBKBWJQ-LBPRGKRZSA-N,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2,"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",O1C([H])([H])C([H])([H])c2c1c([H])c([H])c(C([H])([H])C([H])([H])[C@@]3([H])C([H])([H])C([H])([H])N([H])C(C([H])([H])C([H])([H])[H])=O)c23,-4.36386,0.962087,0.286938,FALSE
488,Alendronate,DB00630,approved,"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)",InChIKey=OGSPWJRAVKPPFI-UHFFFAOYSA-N,NCCCC(O)(P(O)(O)=O)P(O)(O)=O,"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)/p-3",P(C(C([H])([H])C([H])([H])C([H])([H])[N+]([H])([H])[H])(O[H])P(=O)([O-])[O-])(=O)([O-])[O-],-4.3737,0.96158,0.286787,FALSE
1395,Nonoxynol-9,DB06804,approved; withdrawn,"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",InChIKey=FBWNMEQMRUMQSO-UHFFFAOYSA-N,CCCCCCCCCC1=CC=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)C=C1,"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","C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])c1c([H])c([H])c(OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])OC([H])([H]
)C([H])([H])OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])O[H])c([H])c1[H]",-4.37673,0.961423,0.28674,FALSE
1253,Dalfopristin,DB01764,approved,"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",InChIKey=SUYRLXYYZQTJHF-FUODUHIRSA-N,CCN(CC)CCS(=O)(=O)[C@]1([H])CCN2C(=O)C3=COC(=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)C12,"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)/p+1/b10-9-,12-11-,23-18-/t24-,25-,28-,31+,32-/m1/s1","S(C([H])([H])C([H])([H])[N+]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])([C@]([H])(C([H])([H])C1([H])[H])[C@@]([H])(C2=O)N1C(c(c3[H])nc(C([H])([H])C(C([H])([H])[C@@]([H])(\C([H])=C(\C([H
])([H])[H])/C([H])=C([H])\C([H])([H])N([H])C(\C([H])=C([H])/[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])O2)=O)O[H])=O)o3)=O)(=O)=O",-4.38233,0.961135,0.286654,FALSE
165,Lidocaine,DB00281,approved,"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)",InChIKey=NNJVILVZKWQKPM-UHFFFAOYSA-N,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,"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)/p+1",O=C(C([H])([H])[N+]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])N([H])c1c(C([H])([H])[H])c([H])c([H])c([H])c1C([H])([H])[H],-4.3846,0.961018,0.286619,FALSE
729,Emtricitabine,DB00879,approved; investigational,"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",InChIKey=XQSPYNMVSIKCOC-NTSWFWBYSA-N,NC1=NC(=O)N(C=C1F)[C@@H]1CS[C@H](CO)O1,"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",S1[C@]([H])(C([H])([H])O[H])O[C@@]([H])(C1([H])[H])N2C(N=C(C(=C2[H])F)N([H])[H])=O,-4.3936,0.960554,0.286481,FALSE
434,Clonidine,DB00575,approved,"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)",InChIKey=GJSURZIOUXUGAL-UHFFFAOYSA-N,ClC1=CC=CC(Cl)=C1NC1=NCCN1,"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)",Clc1c([H])c([H])c([H])c(c1N([H])C(N([H])C([H])([H])C2([H])[H])=N2)Cl,-4.39378,0.960545,0.286478,FALSE
247,Cidofovir,DB00369,approved,"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",InChIKey=VWFCHDSQECPREK-LURJTMIESA-N,NC1=NC(=O)N(C[C@@H](CO)OCP(O)(O)=O)C=C1,"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)/p-2/t6-/m0/s1",P(C([H])([H])O[C@]([H])(C([H])([H])O[H])C([H])([H])N1C(N=C(C([H])=C1[H])N([H])[H])=O)(=O)([O-])[O-],-4.39421,0.960523,0.286472,FALSE
1223,Imipenem,DB01598,approved,"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",InChIKey=ZSKVGTPCRGIANV-ZXFLCMHBSA-N,[H][C@]12CC(SCC\N=C\N)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O,"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)/p+1/t6-,7-,9-/m1/s1",S(C([H])([H])C([H])([H])[N+]([H])=C([H])[N+]([H])([H])[H])C(=C1C(=O)[O-])C([H])([H])[C@]([H])([C@@]([H])([C@@]([H])(C([H])([H])[H])O[H])C2=O)N12,-4.39741,0.960358,0.286423,FALSE
565,Diethylcarbamazine,DB00711,approved,"InChI=1S/C10H21N3O/c1-4-12(5-2)10(14)13-8-6-11(3)7-9-13/h4-9H2,1-3H3",InChIKey=RCKMWOKWVGPNJF-UHFFFAOYSA-N,CCN(CC)C(=O)N1CCN(C)CC1,"InChI=1S/C10H21N3O/c1-4-12(5-2)10(14)13-8-6-11(3)7-9-13/h4-9H2,1-3H3",O=C(N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])N1C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H],-4.40151,0.960146,0.286359,FALSE
648,Tolazoline,DB00797,approved,"InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12)",InChIKey=JIVZKJJQOZQXQB-UHFFFAOYSA-N,C(C1=NCCN1)C1=CC=CC=C1,"InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12)/p+1",N1([H])C([H])([H])C([H])([H])[N+]([H])=C1C([H])([H])c2c([H])c([H])c([H])c([H])c2[H],-4.40319,0.96006,0.286334,FALSE
1303,Methsuximide,DB05246,approved,"InChI=1S/C12H13NO2/c1-12(9-6-4-3-5-7-9)8-10(14)13(2)11(12)15/h3-7H,8H2,1-2H3",InChIKey=AJXPJJZHWIXJCJ-UHFFFAOYSA-N,CN1C(=O)CC(C)(C1=O)C1=CC=CC=C1,"InChI=1S/C12H13NO2/c1-12(9-6-4-3-5-7-9)8-10(14)13(2)11(12)15/h3-7H,8H2,1-2H3/t12-/m0/s1",O=C1[C@](C([H])([H])[H])(c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C(N1C([H])([H])[H])=O,-4.40703,0.959862,0.286275,FALSE
11,L-Phenylalanine,DB00120,approved; nutraceutical,"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",InChIKey=COLNVLDHVKWLRT-QMMMGPOBSA-N,N[C@@H](CC1=CC=CC=C1)C(O)=O,"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",[O-]C([C@]([H])(C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])[N+]([H])([H])[H])=O,-4.4089,0.959766,0.286246,FALSE
1058,Diphenidol,DB01231,approved; withdrawn,"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",InChIKey=OGAKLTJNUQRZJU-UHFFFAOYSA-N,OC(CCCN1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1,"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/p+1",O([H])C(c1c([H])c([H])c([H])c([H])c1[H])(c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C([H])([H])C([H])([H])[N+]3([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H],-4.42222,0.959079,0.286041,FALSE
564,Ibandronate,DB00710,approved; investigational,"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)",InChIKey=MPBVHIBUJCELCL-UHFFFAOYSA-N,CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O,"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)/p-3",P(C(C([H])([H])C([H])([H])[N@@+]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(O[H])P(=O)([O-])[O-])(=O)([O-])[O-],-4.46084,0.957088,0.285447,FALSE
1093,Varenicline,DB01273,approved; investigational,"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/t8-,9+",InChIKey=JQSHBVHOMNKWFT-DTORHVGOSA-N,[H][C@]12C[C@]([H])(CNC1)C1=CC3=NC=CN=C3C=C21,"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/t8-,9+",N1([H])C([H])([H])[C@@]([H])(c(c([H])c(c2c3[H])nc([H])c([H])n2)c34)C([H])([H])[C@]4([H])C1([H])[H],-4.46268,0.956994,0.285419,FALSE
1299,Lucanthone,DB04967,approved; investigational,"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",InChIKey=FBQPGGIHOFZRGH-UHFFFAOYSA-N,CCN(CC)CCNC1=C2C(=O)C3=CC=CC=C3SC2=C(C)C=C1,"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/p+1",S1c(c([H])c([H])c([H])c2[H])c2C(c3c1c(C([H])([H])[H])c([H])c([H])c3N([H])C([H])([H])C([H])([H])[N+]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])=O,-4.47763,0.956223,0.285189,FALSE
710,Prednisolone,DB00860,approved,"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",InChIKey=OIGNJSKKLXVSLS-VWUMJDOOSA-N,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,"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","O([H])[C@]1(C(C([H])([H])O[H])=O)C([H])([H])C([H])([H])[C@@]([H])([C@@]2([H])[C@@]([H])([C@]3(C([H])([H])[H])C(=C([H])C(C([H])=C3[H])=O)C([H])([H])C2([H])[H])[C@]([H])(C4([H])[H])O[H])[C@@]14C([H])([H
])[H]",-4.48001,0.9561,0.285153,FALSE
1000,Arsenic trioxide,DB01169,approved; investigational,InChI=1S/As2O3/c3-1-4-2(3)5-1,InChIKey=GOLCXWYRSKYTSP-UHFFFAOYSA-N,O1[As]2O[As]1O2,"InChI=1S/As2O3/c3-1-4-2(3)5-1/t1-,2+",[As]12O[As](O1)O2,-4.48323,0.955934,0.285103,FALSE
709,Penicillamine,DB00859,approved,"InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)",InChIKey=VVNCNSJFMMFHPL-UHFFFAOYSA-N,CC(C)(S)C(N)C(O)=O,"InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m0/s1",[C@@]([H])([N+]([H])([H])[H])(C(C([H])([H])[H])(C([H])([H])[H])S[H])C(=O)[O-],-4.48402,0.955893,0.285091,FALSE
123,Nevirapine,DB00238,approved,"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)",InChIKey=NQDJXKOVJZTUJA-UHFFFAOYSA-N,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,"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)",O=C(c(c([H])c([H])c([H])n1)c1N2C3([H])C([H])([H])C3([H])[H])N([H])c(c(C([H])([H])[H])c([H])c([H])n4)c24,-4.48847,0.955664,0.285023,FALSE
803,Methylprednisolone,DB00959,approved,"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",InChIKey=VHRSUDSXCMQTMA-PJHHCJLFSA-N,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C,"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","O([H])[C@]1(C(C([H])([H])O[H])=O)C([H])([H])C([H])([H])[C@@]([H])([C@@]2([H])[C@@]([H])([C@]3(C([H])([H])[H])C(=C([H])C(C([H])=C3[H])=O)[C@@]([H])(C([H])([H])[H])C2([H])[H])[C@]([H])(C4([H])[H])O[H])[
C@@]14C([H])([H])[H]",-4.49105,0.955531,0.284983,FALSE
705,Aminolevulinic acid,DB00855,approved,"InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)",InChIKey=ZGXJTSGNIOSYLO-UHFFFAOYSA-N,NCC(=O)CCC(O)=O,"InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)/p-1",O=C(C([H])([H])N([H])[H])C([H])([H])C([H])([H])C(=O)[O-],-4.49628,0.955261,0.284903,FALSE
379,Cisplatin,DB00515,approved,InChI=1S/2ClH.2H2N.Pt/h2*1H;2*1H2;/q;;2*-1;+4/p-2,InChIKey=DQLATGHUWYMOKM-UHFFFAOYSA-L,N[Pt](N)(Cl)Cl,InChI=1S/2ClH.2H2N.Pt/h2*1H;2*1H2;/q;;2*-1;+4/p-2,Cl[Pt](N([H])[H])(N([H])[H])Cl,-4.49795,0.955175,0.284877,FALSE
246,Norepinephrine,DB00368,approved,"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",InChIKey=SFLSHLFXELFNJZ-QMMMGPOBSA-N,NC[C@H](O)C1=CC(O)=C(O)C=C1,"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",O([H])[C@@]([H])(C([H])([H])[N+]([H])([H])[H])c1c([H])c([H])c(c(c1[H])O[H])[O-],-4.50013,0.955063,0.284843,FALSE
61,L-Asparagine,DB00174,approved; nutraceutical,"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1",InChIKey=DCXYFEDJOCDNAF-REOHCLBHSA-N,N[C@@H](CC(N)=O)C(O)=O,"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1",[O-]C([C@]([H])(C([H])([H])C(N([H])[H])=O)[N+]([H])([H])[H])=O,-4.50057,0.95504,0.284837,FALSE
524,Epinephrine,DB00668,approved,"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",InChIKey=UCTWMZQNUQWSLP-VIFPVBQESA-N,CNC[C@H](O)C1=CC(O)=C(O)C=C1,"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",O([H])[C@@]([H])(C([H])([H])[N+]([H])([H])C([H])([H])[H])c1c([H])c([H])c(c(c1[H])O[H])[O-],-4.50118,0.955009,0.284827,FALSE
48,L-Alanine,DB00160,approved; nutraceutical,"InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/s2",InChIKey=QNAYBMKLOCPYGJ-RUOZJJLTNA-N,C[C@H](N)C(O)=O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",C([O-])(=O)[C@@]([H])([N+]([H])([H])[H])C([H])([H])[H],-4.50472,0.954826,0.284773,FALSE
166,Pamidronate,DB00282,approved,"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)",InChIKey=WRUUGTRCQOWXEG-UHFFFAOYSA-N,NCCC(O)(P(O)(O)=O)P(O)(O)=O,"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)/p-3",P(C(C([H])([H])C([H])([H])[N+]([H])([H])[H])(O[H])P(=O)([O-])[O-])(=O)([O-])[O-],-4.50779,0.954668,0.284725,FALSE
23,L-Serine,DB00133,approved; nutraceutical,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",InChIKey=MTCFGRXMJLQNBG-REOHCLBHSA-N,N[C@@H](CO)C(O)=O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",C([O-])(=O)[C@@]([H])([N+]([H])([H])[H])C([H])([H])O[H],-4.50802,0.954656,0.284722,FALSE
238,Sulfadiazine,DB00359,approved,"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)",InChIKey=SEEPANYCNGTZFQ-UHFFFAOYSA-N,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1,"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)",S(c1c([H])c([H])c(c([H])c1[H])N([H])[H])(N([H])c2nc([H])c([H])c([H])n2)(=O)=O,-4.51149,0.954477,0.284669,FALSE
147,Carmustine,DB00262,approved,"InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)",InChIKey=DLGOEMSEDOSKAD-UHFFFAOYSA-N,ClCCNC(=O)N(CCCl)N=O,"InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)",ClC([H])([H])C([H])([H])N(C(N([H])C([H])([H])C([H])([H])Cl)=O)N=O,-4.51494,0.954299,0.284616,FALSE
320,Droperidol,DB00450,approved,"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)",InChIKey=RMEDXOLNCUSCGS-UHFFFAOYSA-N,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,"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)/p+1",Fc(c([H])c([H])c1C(C([H])([H])C([H])([H])C([H])([H])[N@@+]2([H])C([H])([H])C([H])=C(C([H])([H])C2([H])[H])n3c(nc(c([H])c([H])c([H])c4[H])c34)O[H])=O)c([H])c1[H],-4.52039,0.954019,0.284532,FALSE
102,Bethanidine,DB00217,approved,"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)",InChIKey=NIVZHWNOUVJHKV-UHFFFAOYSA-N,CN\C(NCC1=CC=CC=C1)=N/C,"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)/p+1",N([H])(C(=[N+]([H])C([H])([H])[H])N([H])C([H])([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H],-4.53189,0.953425,0.284355,FALSE
1311,Abiraterone,DB05812,approved,"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",InChIKey=GZOSMCIZMLWJML-VJLLXTKPSA-N,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,"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/p+1/t18-,19+,21-,22-,23-,24+/m0/s1","C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@]2([C@]3(C([H])([H])C([H])=C2c4c([H])c([H])c([H])[n+]([H])c4[H])[H])C([H])([H])[H])[C@]3([H])C5([H])[H])C(=C5[H])C([H])(
[H])[C@@]1([H])O[H]",-4.53725,0.953149,0.284273,FALSE
587,Pralidoxime,DB00733,approved,"InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1",InChIKey=JBKPUQTUERUYQE-UHFFFAOYSA-O,C[N+]1=C(\C=N\O)C=CC=C1,"InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1",c1([H])c([H])c(\C([H])=N\O[H])[n+](C([H])([H])[H])c([H])c1[H],-4.53866,0.953076,0.284251,FALSE
805,Mepivacaine,DB00961,approved,"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)",InChIKey=INWLQCZOYSRPNW-UHFFFAOYSA-N,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,"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)/p+1/t13-/m0/s1",O=C([C@]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N@@+]1([H])C([H])([H])[H])N([H])c2c(C([H])([H])[H])c([H])c([H])c([H])c2C([H])([H])[H],-4.5419,0.952909,0.284201,FALSE
1364,Iobenguane,DB06704,approved,"InChI=1S/C8H10IN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)",InChIKey=PDWUPXJEEYOOTR-UHFFFAOYSA-N,NC(N)=NCC1=CC(I)=CC=C1,"InChI=1S/C8H10IN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)",c1([H])c([H])c(I)c([H])c(C([H])([H])N([H])C(N([H])[H])=N[H])c1[H],-4.55522,0.952223,0.283996,FALSE
150,Crotamiton,DB00265,approved,"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+",InChIKey=DNTGGZPQPQTDQF-XBXARRHUSA-N,CCN(C(=O)C=CC)C1=CC=CC=C1C,"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",O=C(C([H])=C([H])C([H])([H])[H])N(C([H])([H])C([H])([H])[H])c1c([H])c([H])c([H])c([H])c1C([H])([H])[H],-4.55725,0.952118,0.283965,FALSE
1386,Besifloxacin,DB06771,approved,"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",InChIKey=QFFGVLORLPOAEC-SNVBAGLBSA-N,N[C@@H]1CCCCN(C1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1Cl)C(O)=O,"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",Fc1c([H])c2c(N(C3([H])C([H])([H])C3([H])[H])C([H])=C(C([O-])=O)C2=O)c(Cl)c1N4C([H])([H])[C@]([H])([N+]([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C4([H])[H],-4.56092,0.951929,0.283909,FALSE
1127,Vecuronium,DB01339,approved,"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",InChIKey=BGSZAXLLHYERSY-XQIGCQGXSA-N,[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)N1CCCCC1)[N+]1(C)CCCCC1,"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/p+1/t25-,26+,27-,28-,29-,
30-,31-,32-,33-,34-/m0/s1","[C@]12(C([H])([H])[H])[C@@]([H])(C([H])([H])[C@]([H])([N+]3(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])[C@]1([H])OC(=O)C([H])([H])[H])[C@@]4([H])[C@]([H])(C([H])([H])C2([H])
[H])[C@]5(C([H])([H])[H])[C@@]([H])(C([H])([H])C4([H])[H])C([H])([H])[C@@]([H])([C@@]([H])([N+]6([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C6([H])[H])C5([H])[H])OC(=O)C([H])([H])[H]",-4.5629,0.951826,0.283878,FALSE
753,Cocaine,DB00907,approved; illicit,"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",InChIKey=ZPUCINDJVBIVPJ-LJISPDSOSA-N,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,"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/p+1/t12-,13+,14-,15+/m0/s1",C1([H])([H])C([H])([H])[C@]([H])([N@+]([H])(C([H])([H])[H])[C@@]1([H])[C@@]2([H])C(OC([H])([H])[H])=O)C([H])([H])[C@]2([H])OC(c3c([H])c([H])c([H])c([H])c3[H])=O,-4.56397,0.951771,0.283862,FALSE
871,Ethinamate,DB01031,approved; illicit; withdrawn,"InChI=1S/C9H13NO2/c1-2-9(12-8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H2,10,11)",InChIKey=GXRZIMHKGDIBEW-UHFFFAOYSA-N,NC(=O)OC1(CCCCC1)C#C,"InChI=1S/C9H13NO2/c1-2-9(12-8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H2,10,11)",O(C(N([H])[H])=O)C1(C#C[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],-4.57514,0.951195,0.28369,FALSE
452,Amiloride,DB00594,approved,"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)",InChIKey=XSDQTOBWRPYKKA-UHFFFAOYSA-N,NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1,"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)",Clc(c(N([H])[H])n1)nc(C(N([H])C(N([H])[H])=N[H])=O)c1N([H])[H],-4.57575,0.951164,0.28368,FALSE
1215,Ketazolam,DB01587,approved,"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",InChIKey=PWAJCNITSBZRBL-UHFFFAOYSA-N,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1,"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/t20-/m0/s1",Clc(c([H])c([H])c(c1[C@@]2(c3c([H])c([H])c([H])c([H])c3[H])N4C(C([H])=C(C([H])([H])[H])O2)=O)N(C([H])([H])[H])C(C4([H])[H])=O)c1[H],-4.58267,0.950807,0.283574,FALSE
600,Deferoxamine,DB00746,approved; investigational,"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)",InChIKey=UBQYURCVBFRUQT-UHFFFAOYSA-N,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN,"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)/p+4","O([H])[N@@+]([H])(C(C([H])([H])C([H])([H])C(N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N@+]([H])(C(C([H])([H])[H])=O)O[H])=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H
])N([H])C(C([H])([H])C([H])([H])C([N@@+]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+]([H])([H])[H])O[H])=O)=O",-4.58473,0.950701,0.283542,FALSE
1147,Quinupristin,DB01369,approved,"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/s
1",InChIKey=WTHRRGMBUAHGNI-MJWHERSYSA-N,CC[C@H]1NC(=O)[C@@H](NC(=O)C2=NC=CC=C2O)[C@@H](C)OC(=O)[C@@H](NC(=O)C2CC(=O)C(CS[C@@H]3CN4CCC3CC4)CN2C(=O)[C@H](CC2=CC=C(C=C2)N(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)C1=CC=CC=C1,"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/s
1","N12[C@@]([H])(C([H])([H])C([C@]([H])(C([H])([H])S[C@]3([H])C([H])([H])[N@@+]([H])(C([H])([H])C([H])([H])[C@@]34[H])C([H])([H])C4([H])[H])C1([H])[H])=O)C(=O)N([H])[C@]([H])(C(=O)O[C@]([H])(C([H])([H])[
H])[C@@]([H])(C(=O)N([H])[C@]([H])(C([H])([H])C([H])([H])[H])C(N5[C@]([H])(C(=O)N(C([H])([H])[H])[C@@]([H])(C([H])([H])c6c([H])c([H])c(N(C([H])([H])[H])C([H])([H])[H])c([H])c6[H])C2=O)C([H])([H])C([H]
)([H])C5([H])[H])=O)N([H])C(=O)c7nc([H])c([H])c([H])c7[O-])c8c([H])c([H])c([H])c([H])c8[H]",-4.58644,0.950613,0.283516,FALSE
1142,Iohexol,DB01362,approved,"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)",InChIKey=NTHXOOBQLCIOLC-UHFFFAOYSA-N,CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I,"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)/t9-,10-,11-/m0/s1",Ic1c(C(N([H])C([H])([H])[C@@]([H])(C([H])([H])O[H])O[H])=O)c(c(C(N([H])C([H])([H])[C@@]([H])(C([H])([H])O[H])O[H])=O)c(c1N(C(C([H])([H])[H])=O)C([H])([H])[C@@]([H])(C([H])([H])O[H])O[H])I)I,-4.58726,0.95057,0.283503,FALSE
20,L-Glutamine,DB00130,approved; investigational; nutraceutical,"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",InChIKey=ZDXPYRJPNDTMRX-VKHMYHEASA-N,N[C@@H](CCC(N)=O)C(O)=O,"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",N([H])([H])C(C([H])([H])C([H])([H])[C@]([H])([N+]([H])([H])[H])C([O-])=O)=O,-4.58854,0.950505,0.283484,FALSE
720,Suprofen,DB00870,approved; withdrawn,"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)",InChIKey=MDKGKXOCJGEUJW-UHFFFAOYSA-N,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1,"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)/p-1/t9-/m0/s1",s1c([H])c([H])c([H])c1C(c(c([H])c([H])c2[C@@]([H])(C(=O)[O-])C([H])([H])[H])c([H])c2[H])=O,-4.59517,0.950162,0.283382,FALSE
296,Methocarbamol,DB00423,approved,"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)",InChIKey=GNXFOGHNGIVQEH-UHFFFAOYSA-N,COC1=CC=CC=C1OCC(O)COC(N)=O,"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)/t8-/m0/s1",O(c1c([H])c([H])c([H])c([H])c1OC([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])OC(N([H])[H])=O)O[H],-4.60753,0.949525,0.283192,FALSE
386,Alitretinoin,DB00523,approved; investigational,"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+",InChIKey=SHGAZHPCJJPHSC-ZVCIMWCZSA-N,C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C\C(O)=O,"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)/p-1/b9-6+,12-11+,15-8-,16-14+",[O-]C(\C([H])=C(/C([H])([H])[H])\C([H])=C([H])\C([H])=C(\C([H])([H])[H])/C([H])=C([H])/C(=C(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C1(C([H])([H])[H])C([H])([H])[H])=O,-4.60826,0.949487,0.28318,FALSE
609,Tretinoin,DB00755,approved; investigational; nutraceutical,"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+",InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O,"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)/p-1",[O-]C(C([H])=C(C([H])([H])[H])C([H])=C([H])C([H])=C(C([H])([H])[H])C([H])=C([H])C(=C(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C1(C([H])([H])[H])C([H])([H])[H])=O,-4.60826,0.949487,0.28318,FALSE
824,Isotretinoin,DB00982,approved,"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-",InChIKey=SHGAZHPCJJPHSC-XFYACQKRSA-N,C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C\C(O)=O,"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)/p-1/b9-6+,12-11+,15-8+,16-14-",C1(C(=C(C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H])\C([H])=C([H])\C(\C([H])([H])[H])=C([H])\C([H])=C([H])\C(\C([H])([H])[H])=C([H])/C([O-])=O)(C([H])([H])[H])C([H])([H])[H],-4.60826,0.949487,0.28318,FALSE
911,Perhexiline,DB01074,approved,"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",InChIKey=CYXKNKQEMFBLER-UHFFFAOYSA-N,C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1,"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/p+1/t18-/m1/s1","[N+]1([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])C([H])(C2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C3([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])
C3([H])[H]",-4.62057,0.948853,0.282991,FALSE
632,Phenelzine,DB00780,approved,"InChI=1S/C8H12N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2",InChIKey=RMUCZJUITONUFY-UHFFFAOYSA-N,NNCCC1=CC=CC=C1,"InChI=1S/C8H12N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2",N([H])(C([H])([H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])N([H])[H],-4.63091,0.94832,0.282832,FALSE
594,Riluzole,DB00740,approved; investigational,"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)",InChIKey=FTALBRSUTCGOEG-UHFFFAOYSA-N,NC1=NC2=C(S1)C=C(OC(F)(F)F)C=C2,"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)",s1c(N([H])[H])nc(c([H])c([H])c(c2[H])OC(F)(F)F)c12,-4.63345,0.948188,0.282793,FALSE
1331,Incadronate,DB06255,approved; investigational,"InChI=1S/C7H17NO6P2/c9-15(10,11)7(16(12,13)14)8-6-4-2-1-3-5-6/h6-8H,1-5H2,(H2,9,10,11)(H2,12,13,14)",InChIKey=GBBBPWVJGMFZGX-UHFFFAOYSA-N,OP(O)(=O)C(NC1CCCCC1)P(O)(O)=O,"InChI=1S/C7H17NO6P2/c9-15(10,11)7(16(12,13)14)8-6-4-2-1-3-5-6/h6-8H,1-5H2,(H2,9,10,11)(H2,12,13,14)/p-3",P(C([H])([N+]([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])P(=O)([O-])[O-])(=O)([O-])[O-],-4.63596,0.948059,0.282754,FALSE
1411,Dimetindene,DB08801,approved,"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",InChIKey=MVMQESMQSYOVGV-UHFFFAOYSA-N,CC(C1=C(CCN(C)C)CC2=CC=CC=C12)C1=CC=CC=N1,"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/p+1/t15-/m0/s1",c([H])(c1[H])c([H])c(C(=C(C([H])([H])C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])[H])C2([H])[H])[C@@]([H])(C([H])([H])[H])c3nc([H])c([H])c([H])c3[H])c2c1[H],-4.6368,0.948016,0.282741,FALSE
1383,Alcaftadine,DB06766,approved,"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",InChIKey=MWTBKTRZPHJQLH-UHFFFAOYSA-N,CN1CCC(CC1)=C1C2=NC=C(C=O)N2CCC2=CC=CC=C12,"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/p+2",C([H])([H])([H])[N+]1([H])C([H])([H])C([H])([H])\C(=C(\c2n(c(C([H])=O)c([H])[n+]2[H])C([H])([H])C3([H])[H])/c4c3c([H])c([H])c([H])c4[H])\C([H])([H])C1([H])[H],-4.63745,0.947982,0.282732,FALSE
448,Doxazosin,DB00590,approved,"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)",InChIKey=RUZYUOTYCVRMRZ-UHFFFAOYSA-N,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1,"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)/t20-/m0/s1",O1c2c(c([H])c([H])c([H])c2[H])OC([H])([H])[C@@]1([H])C(N3C([H])([H])C([H])([H])N(c4nc(c(c([H])c(c(c5[H])OC([H])([H])[H])OC([H])([H])[H])c5n4)N([H])[H])C([H])([H])C3([H])[H])=O,-4.64709,0.947485,0.282583,FALSE
817,Dipyridamole,DB00975,approved,"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",InChIKey=IZEKFCXSFNUWAM-UHFFFAOYSA-N,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1,"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/p+1","O([H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])O[H])c(nc(c(c1N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])nc(N(C([H])([H])C([H])([H])O[H])C([H])([H])C([H])([H])O[H])n3)c3N4C([H])([H])
C([H])([H])C([H])([H])C([H])([H])C4([H])[H])[n+]1[H]",-4.65161,0.947252,0.282514,FALSE
76,Ethchlorvynol,DB00189,approved; illicit; withdrawn,"InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3/b6-5+",InChIKey=ZEHYJZXQEQOSON-AATRIKPKSA-N,[H]C(Cl)=CC(O)(CC)C#C,"InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3/b6-5+/t7-/m1/s1",C([H])([H])(C([H])([H])[H])[C@](O[H])(C#C[H])\C([H])=C([H])\Cl,-4.66882,0.946365,0.282249,FALSE
126,Butalbital,DB00241,approved; illicit,"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)",InChIKey=UZVHFVZFNXBMQJ-UHFFFAOYSA-N,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O,"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)",O=C1C(C(N([H])C(N1[H])=O)=O)(C([H])([H])C([H])=C([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],-4.67993,0.945791,0.282078,FALSE
190,Talbutal,DB00306,approved; illicit,"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)",InChIKey=BJVVMKUXKQHWJK-UHFFFAOYSA-N,CCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,"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)/t7-/m0/s1",O=C1C(C(N([H])C(N1[H])=O)=O)(C([H])([H])C([H])=C([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],-4.67993,0.945791,0.282078,FALSE
874,Cerulenin,DB01034,approved,"InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1",InChIKey=GVEZIHKRYBHEFX-NQQPLRFYSA-N,CC=CCC=CCCC(=O)[C@H]1O[C@H]1C(N)=O,"InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/t10-,11-/m1/s1",O1[C@@]([H])(C(N([H])[H])=O)[C@@]1([H])C(C([H])([H])C([H])([H])C([H])=C([H])C([H])([H])C([H])=C([H])C([H])([H])[H])=O,-4.68252,0.945658,0.282038,FALSE
516,Metaxalone,DB00660,approved,"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)",InChIKey=IMWZZHHPURKASS-UHFFFAOYSA-N,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1,"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)/t11-/m0/s1",O1C(N([H])C([H])([H])[C@@]1([H])C([H])([H])Oc2c([H])c(C([H])([H])[H])c([H])c(C([H])([H])[H])c2[H])=O,-4.68315,0.945625,0.282029,FALSE
513,Mecamylamine,DB00657,approved,"InChI=1S/C11H21N/c1-10(2)8-5-6-9(7-8)11(10,3)12-4/h8-9,12H,5-7H2,1-4H3",InChIKey=IMYZQPCYWPFTAG-UHFFFAOYSA-N,CNC1(C)C2CCC(C2)C1(C)C,"InChI=1S/C11H21N/c1-10(2)8-5-6-9(7-8)11(10,3)12-4/h8-9,12H,5-7H2,1-4H3/p+1/t8-,9+,11+/m1/s1",[N+]([H])([H])(C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]([H])(C([H])([H])C2([H])[H])C([H])([H])[C@]2([H])C1(C([H])([H])[H])C([H])([H])[H],-4.68435,0.945563,0.28201,FALSE
104,Oxyphenonium,DB00219,approved,"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",InChIKey=GFRUPHOKLBPHTQ-UHFFFAOYSA-N,CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1,"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/t21-/m1/s1","O([H])[C@](C(=O)OC([H])([H])C([H])([H])[N+](C([H])([H])[H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])(c1c([H])c([H])c([H])c([H])c1[H])C2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([
H])[H]",-4.68748,0.945402,0.281962,FALSE
940,Sibutramine,DB01105,approved; illicit; investigational; withdrawn,"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",InChIKey=UNAANXDKBXWMLN-UHFFFAOYSA-N,CC(C)CC(N(C)C)C1(CCC1)C1=CC=C(Cl)C=C1,"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/p+1/t16-/m1/s1",Clc(c([H])c([H])c1C2([C@@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[N+]([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])c([H])c1[H],-4.68957,0.945294,0.28193,FALSE
1437,Fingolimod,DB08868,approved; investigational,"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",InChIKey=KKGQTZUTZRNORY-UHFFFAOYSA-N,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1,"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/p+1",c1([H])c(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])c([H])c([H])c(C([H])([H])C([H])([H])C([N+]([H])([H])[H])(C([H])([H])O[H])C([H])([H])O[H])c1[H],-4.69014,0.945265,0.281921,FALSE
19,L-Ornithine,DB00129,approved; nutraceutical,"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",InChIKey=AHLPHDHHMVZTML-BYPYZUCNSA-N,NCCC[C@H](N)C(O)=O,"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1/t4-/m0/s1",C([H])([H])([N+]([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([N+]([H])([H])[H])C([O-])=O,-4.69119,0.945211,0.281905,FALSE
1346,Apixaban,DB06605,approved,"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)",InChIKey=QNZCBYKSOIHPEH-UHFFFAOYSA-N,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O,"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)/p+1",O=C(c(c(c(C(N([H])[H])=O)n1)C([H])([H])C2([H])[H])n1c3c([H])c([H])c(c([H])c3[H])OC([H])([H])[H])N2c4c([H])c([H])c(c([H])c4[H])[N@@+]5([H])C(C([H])([H])C([H])([H])C([H])([H])C5([H])[H])=O,-4.69651,0.944936,0.281823,FALSE
1319,Rufinamide,DB06201,approved,"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)",InChIKey=POGQSBRIGCQNEG-UHFFFAOYSA-N,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,"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)",Fc1c([H])c([H])c([H])c(c1C([H])([H])n2c([H])c(C(N([H])[H])=O)nn2)F,-4.69772,0.944874,0.281804,FALSE
181,Bupivacaine,DB00297,approved; investigational,"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)",InChIKey=LEBVLXFERQHONN-UHFFFAOYSA-N,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,"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)/p+1/t16-/m1/s1",O=C([C@@]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N@+]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])N([H])c2c(C([H])([H])[H])c([H])c([H])c([H])c2C([H])([H])[H],-4.70481,0.944508,0.281695,FALSE
843,Levobupivacaine,DB01002,approved,"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",InChIKey=LEBVLXFERQHONN-INIZCTEOSA-N,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,"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)/p+1/t16-/m0/s1",O=C([C@]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N@@+]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])N([H])c2c(C([H])([H])[H])c([H])c([H])c([H])c2C([H])([H])[H],-4.70481,0.944508,0.281695,FALSE
1407,Salicylamide,DB08797,approved,"InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)",InChIKey=SKZKKFZAGNVIMN-UHFFFAOYSA-N,NC(=O)C1=CC=CC=C1O,"InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)",O([H])c1c([H])c([H])c([H])c([H])c1C(N([H])[H])=O,-4.70526,0.944485,0.281689,FALSE
579,Homatropine Methylbromide,DB00725,approved,"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",InChIKey=FUFVKLQESJNNAN-UHFFFAOYSA-M,[Br-].C[N+]1(C)C2CCC1CC(C2)OC(=O)C(O)C1=CC=CC=C1,"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-/m1/s1",O(C(=O)[C@]([H])(O[H])c1c([H])c([H])c([H])c([H])c1[H])[C@]([H])(C([H])([H])[C@@]2([H])[N+](C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])C2([H])[H])C3([H])[H],-4.71454,0.944006,0.281546,FALSE
954,Gliclazide,DB01120,approved,"InChI=1/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)/t12-,13+",InChIKey=BOVGTQGAOIONJV-BETUJISGNA-N,[H][C@@]12CCC[C@]1([H])CN(C2)NC(=O)NS(=O)(=O)C1=CC=C(C)C=C1,"InChI=1S/C15H20N3O3S/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,(H-,16,17,19)/q-1/p-1/t12-,13+",S(c1c([H])c([H])c(C([H])([H])[H])c([H])c1[H])([N-]C([N-]N2C([H])([H])[C@]([H])(C([H])([H])C([H])([H])C3([H])[H])[C@@]3([H])C2([H])[H])=O)(=O)=O,-4.743,0.942539,0.281108,FALSE
249,Meprobamate,DB00371,approved; illicit,"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)",InChIKey=NPPQSCRMBWNHMW-UHFFFAOYSA-N,CCCC(C)(COC(N)=O)COC(N)=O,"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)",O(C(N([H])[H])=O)C([H])([H])C(C([H])([H])[H])(C([H])([H])OC(N([H])[H])=O)C([H])([H])C([H])([H])C([H])([H])[H],-4.74792,0.942285,0.281032,FALSE
965,Proguanil,DB01131,approved,"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)",InChIKey=SSOLNOMRVKKSON-UHFFFAOYSA-N,CC(C)\N=C(/N)N=C(N)NC1=CC=C(Cl)C=C1,"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)/p+2",Clc(c([H])c([H])c1[N+]([H])([H])\C(\N([H])[H])=N\C(N([H])[H])=[N+]([H])C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c1[H],-4.75332,0.942006,0.280949,FALSE
892,Mimosine,DB01055,approved,"InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1",InChIKey=WZNJWVWKTVETCG-YFKPBYRVSA-N,N[C@@H](CN1C=CC(=O)C(O)=C1)C(O)=O,"InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/p-1/t5-/m0/s1",[O-]C([C@]([H])(C([H])([H])N1C([H])=C([H])C(C(=C1[H])[O-])=O)[N+]([H])([H])[H])=O,-4.76858,0.941219,0.280714,FALSE
1033,Levetiracetam,DB01202,approved; investigational,"InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1",InChIKey=HPHUVLMMVZITSG-ZCFIWIBFSA-N,CC[C@@H](N1CCCC1=O)C(N)=O,"InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1",O=C(C([H])([H])C([H])([H])C1([H])[H])N1[C@@]([H])(C(N([H])[H])=O)C([H])([H])C([H])([H])[H],-4.77014,0.941139,0.280691,FALSE
735,Pemirolast,DB00885,approved,"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)",InChIKey=HIANJWSAHKJQTH-UHFFFAOYSA-N,CC1=CC=CN2C(=O)C(=CN=C12)C1=NNN=N1,"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)",O=C1C(c(nnn2[H])n2)=C([H])N=C(C(C([H])([H])[H])=C([H])C([H])=C3[H])N13,-4.77684,0.940793,0.280587,FALSE
893,Tocainide,DB01056,approved,"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)",InChIKey=BUJAGSGYPOAWEI-UHFFFAOYSA-N,CC(N)C(=O)NC1=C(C)C=CC=C1C,"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)/p+1/t9-/m1/s1",O=C([C@@]([H])(C([H])([H])[H])[N+]([H])([H])[H])N([H])c1c(C([H])([H])[H])c([H])c([H])c([H])c1C([H])([H])[H],-4.78249,0.940502,0.280501,FALSE
835,Azathioprine,DB00993,approved,"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)",InChIKey=LMEKQMALGUDUQG-UHFFFAOYSA-N,CN1C=NC(=C1SC1=NC=NC2=C1NC=N2)[N+]([O-])=O,"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)/p+2",S(c1c2c(nc([H])n1)[n+]([H])c([H])n2[H])c3c([N+](=O)[O-])[n+]([H])c([H])n3C([H])([H])[H],-4.78703,0.940267,0.280431,FALSE
1385,Benzyl alcohol,DB06770,approved,"InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2",InChIKey=WVDDGKGOMKODPV-UHFFFAOYSA-N,OCC1=CC=CC=C1,"InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2",c1(C([H])([H])O[H])c([H])c([H])c([H])c([H])c1[H],-4.79287,0.939966,0.280341,FALSE
493,Prednisone,DB00635,approved,"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",InChIKey=XOFYZVNMUHMLCC-ZPOLXVRWSA-N,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,"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",O([H])[C@]1(C(C([H])([H])O[H])=O)C([H])([H])C([H])([H])[C@@]([H])([C@@]2([H])[C@]([H])(C(C3([H])[H])=O)[C@]4(C([H])([H])[H])C(=C([H])C(C([H])=C4[H])=O)C([H])([H])C2([H])[H])[C@@]13C([H])([H])[H],-4.79395,0.939911,0.280324,FALSE
37,Creatine,DB00148,approved; nutraceutical,"InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)",InChIKey=CVSVTCORWBXHQV-UHFFFAOYSA-N,CN(CC(O)=O)C(N)=N,"InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)",[O-]C(C([H])([H])N(C(=[N+]([H])[H])N([H])[H])C([H])([H])[H])=O,-4.7999,0.939604,0.280233,FALSE
1082,Retapamulin,DB01256,approved,"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",InChIKey=STZYTFJPGGDRJD-FJJJPKKESA-N,C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@]1(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]3C)OC(=O)CSC1C[C@@H]2CC[C@H](C1)N2C,"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/p+1/t18-,19+,20-,21+,22-,24-
,26+,27+,28-,29+,30+/m1/s1","S(C([H])([H])C(=O)O[C@]([H])(C([H])([H])[C@](C([H])=C([H])[H])(C([H])([H])[H])[C@]([H])([C@]1([H])C([H])([H])[H])O[H])[C@](C([H])([H])[H])([C@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([H])(C(C(
[H])([H])C3([H])[H])=O)[C@@]123)[C@@]([H])(C([H])([H])[C@]([H])(C([H])([H])C4([H])[H])[N@+]([H])(C([H])([H])[H])[C@]45[H])C5([H])[H]",-4.8027,0.939459,0.28019,FALSE
1237,Amyl Nitrite,DB01612,approved,"InChI=1S/C5H11NO2/c1-2-3-4-5-8-6-7/h2-5H2,1H3",InChIKey=CSDTZUBPSYWZDX-UHFFFAOYSA-N,CCCCCON=O,"InChI=1S/C5H11NO2/c1-2-3-4-5-8-6-7/h2-5H2,1H3",C([H])([H])(C([H])([H])C([H])([H])ON=O)C([H])([H])C([H])([H])[H],-4.80777,0.939197,0.280112,FALSE
239,Tetrahydrobiopterin,DB00360,approved; investigational,"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)",InChIKey=FNKQXYHWGSIFBK-UHFFFAOYSA-N,CC(O)C(O)C1CNC2=C(N1)C(=O)N=C(N)N2,"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",O([H])[C@@]([H])([C@]([H])(C([H])([H])[H])O[H])[C@@]1([H])C([H])([H])N([H])c2c(c(nc(N([H])[H])n2)O[H])N1[H],-4.82975,0.938064,0.279773,FALSE
604,Prilocaine,DB00750,approved,"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)",InChIKey=MVFGUOIZUNYYSO-UHFFFAOYSA-N,CCCNC(C)C(=O)NC1=CC=CC=C1C,"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)/p+1/t11-/m0/s1",O=C([C@]([H])(C([H])([H])[H])[N+]([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])N([H])c1c([H])c([H])c([H])c([H])c1C([H])([H])[H],-4.8316,0.937969,0.279745,FALSE
78,Phentermine,DB00191,approved; illicit,"InChI=1S/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3",InChIKey=DHHVAGZRUROJKS-UHFFFAOYSA-N,CC(C)(N)CC1=CC=CC=C1,"InChI=1S/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3/p+1",[N+]([H])([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H],-4.84658,0.937196,0.279515,FALSE
117,Methyclothiazide,DB00232,approved,"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)",InChIKey=CESYKOGBSMNBPD-UHFFFAOYSA-N,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O,"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)/t9-/m0/s1",ClC([H])([H])[C@@]([H])(N([H])c(c([H])c(c(c1[H])S(N([H])[H])(=O)=O)Cl)c1S2(=O)=O)N2C([H])([H])[H],-4.85084,0.936976,0.279449,FALSE
319,Dipivefrin,DB00449,approved,"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",InChIKey=OCUJLLGVOUDECM-UHFFFAOYSA-N,CNCC(O)C1=CC(OC(=O)C(C)(C)C)=C(OC(=O)C(C)(C)C)C=C1,"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/p+1/t13-/m0/s1",O(c(c1[H])c(c([H])c([H])c1[C@]([H])(C([H])([H])[N+]([H])([H])C([H])([H])[H])O[H])OC(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])=O)C(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])=O,-4.8519,0.936921,0.279433,FALSE
1151,Paramethasone,DB01384,approved,"InChI=1S/C22H29FO5/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-20(15,2)19(13)17(26)9-21(14,3)22(11,28)18(27)10-24/h4-5,7,11,13-14,16-17,19,24,26,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19-,20+,21+,22+/m1/s1",InChIKey=MKPDWECBUAZOHP-AFYJWTTESA-N,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C,"InChI=1S/C22H29FO5/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-20(15,2)19(13)17(26)9-21(14,3)22(11,28)18(27)10-24/h4-5,7,11,13-14,16-17,19,24,26,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19-,20+,21+,22+/m1/s1","F[C@]([H])(C(=C([H])C(C([H])=C1[H])=O)[C@@]1(C([H])([H])[H])[C@@]([H])([C@]([H])(C2([H])[H])O[H])[C@]3([H])[C@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]4(C(C([H])([H])O[H])=O)O[H])[C@]24C([H])(
[H])[H])C3([H])[H]",-4.85226,0.936902,0.279427,FALSE
363,Darifenacin,DB00496,approved; investigational,"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",InChIKey=HXGBXQDTNZMWGS-RUZDIDTESA-N,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1,"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)/p+1/t25-/m1/s1","O=C(C(c1c([H])c([H])c([H])c([H])c1[H])(c2c([H])c([H])c([H])c([H])c2[H])[C@@]([H])(C3([H])[H])C([H])([H])C([H])([H])[N@+]3([H])C([H])([H])C([H])([H])c4c([H])c([H])c5c(C([H])([H])C([H])([H])O5)c4[H])N([
H])[H]",-4.8533,0.936849,0.279411,FALSE
180,Ropivacaine,DB00296,approved,"InChI=1/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-/s2",InChIKey=ZKMNUMMKYBVTFN-GGYSOQFKNA-N,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,"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)/p+1/t15-/m0/s1",c1(c(C([H])([H])[H])c([H])c([H])c([H])c1C([H])([H])[H])N([H])C([C@]2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N@@+]2([H])C([H])([H])C([H])([H])C([H])([H])[H])=O,-4.85572,0.936724,0.279374,FALSE
414,Methoxsalen,DB00553,approved,"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",InChIKey=QXKHYNVANLEOEG-UHFFFAOYSA-N,COC1=C2OC(=O)C=CC2=CC2=C1OC=C2,"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",o1c([H])c([H])c2c1c(c3c(C([H])=C([H])C(=O)O3)c2[H])OC([H])([H])[H],-4.87445,0.935758,0.279086,FALSE
52,Pyridoxine,DB00165,approved; nutraceutical,"InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3",InChIKey=LXNHXLLTXMVWPM-UHFFFAOYSA-N,CC1=C(O)C(CO)=C(CO)C=N1,"InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3",c1([H])nc(C([H])([H])[H])c(O[H])c(C([H])([H])O[H])c1C([H])([H])O[H],-4.87791,0.93558,0.279033,FALSE
286,Carbachol,DB00411,approved,"InChI=1S/C6H14N2O2.ClH/c1-8(2,3)4-5-10-6(7)9;/h4-5H2,1-3H3,(H-,7,9);1H",InChIKey=AIXAANGOTKPUOY-UHFFFAOYSA-N,[Cl-].C[N+](C)(C)CCOC(N)=O,"InChI=1S/C6H14N2O2/c1-8(2,3)4-5-10-6(7)9/h4-5H2,1-3H3,(H-,7,9)/p+1",C([H])([H])(C([H])([H])OC(=O)N([H])[H])[N+](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],-4.8904,0.934935,0.27884,FALSE
1297,Lofexidine,DB04948,approved; investigational,"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)",InChIKey=KSMAGQUYOIHWFS-UHFFFAOYSA-N,CC(OC1=C(Cl)C=CC=C1Cl)C1=NCCN1,"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)/t7-/m1/s1",Clc1c([H])c([H])c([H])c(c1O[C@]([H])(C([H])([H])[H])C(N([H])C([H])([H])C2([H])[H])=N2)Cl,-4.90242,0.934315,0.278655,FALSE
1183,Aprindine,DB01429,approved,"InChI=1S/C22H30N2/c1-3-23(4-2)15-10-16-24(21-13-6-5-7-14-21)22-17-19-11-8-9-12-20(19)18-22/h5-9,11-14,22H,3-4,10,15-18H2,1-2H3",InChIKey=NZLBHDRPUJLHCE-UHFFFAOYSA-N,CCN(CC)CCCN(C1CC2=CC=CC=C2C1)C1=CC=CC=C1,"InChI=1S/C22H30N2/c1-3-23(4-2)15-10-16-24(21-13-6-5-7-14-21)22-17-19-11-8-9-12-20(19)18-22/h5-9,11-14,22H,3-4,10,15-18H2,1-2H3/p+1",N(c1c([H])c([H])c([H])c([H])c1[H])(C([H])([H])C([H])([H])C([H])([H])[N+]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C2([H])C([H])([H])c(c([H])c([H])c([H])c3[H])c3C2([H])[H],-4.90865,0.933994,0.278559,FALSE
1390,Dimercaprol,DB06782,approved,"InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2",InChIKey=WQABCVAJNWAXTE-UHFFFAOYSA-N,OCC(S)CS,"InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2/t3-/m0/s1",C([H])([H])(O[H])[C@]([H])(S[H])C([H])([H])S[H],-4.91553,0.933639,0.278454,FALSE
1416,Bopindolol,DB08807,approved,"InChI=1S/C23H28N2O3/c1-16-13-19-20(25-16)11-8-12-21(19)27-15-18(14-24-23(2,3)4)28-22(26)17-9-6-5-7-10-17/h5-13,18,24-25H,14-15H2,1-4H3",InChIKey=UUOJIACWOAYWEZ-UHFFFAOYSA-N,CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1,"InChI=1S/C23H28N2O3/c1-16-13-19-20(25-16)11-8-12-21(19)27-15-18(14-24-23(2,3)4)28-22(26)17-9-6-5-7-10-17/h5-13,18,24-25H,14-15H2,1-4H3/p+1/t18-/m0/s1",O(C(c1c([H])c([H])c([H])c([H])c1[H])=O)[C@]([H])(C([H])([H])Oc2c([H])c([H])c([H])c3c2c([H])c(C([H])([H])[H])n3[H])C([H])([H])[N+]([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],-4.92336,0.933235,0.278333,FALSE
491,Dexmedetomidine,DB00633,approved,"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)/t11-/m0/s1",InChIKey=CUHVIMMYOGQXCV-NSHDSACASA-N,C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1,"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)/p+1/t11-/m0/s1",[n+]1([H])c([C@@]([H])(C([H])([H])[H])c2c([H])c([H])c([H])c(C([H])([H])[H])c2C([H])([H])[H])c([H])n([H])c1[H],-4.94126,0.932312,0.278058,FALSE
456,Labetalol,DB00598,approved,"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)",InChIKey=SGUAFYQXFOLMHL-UHFFFAOYSA-N,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1,"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)/p+1/t13-,18+/m1/s1",O([H])[C@]([H])(c1c([H])c([H])c(c(C(N([H])[H])=O)c1[H])O[H])C([H])([H])[N+]([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H],-4.94276,0.932234,0.278035,FALSE
225,Alfuzosin,DB00346,approved; investigational,"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)",InChIKey=WNMJYKCGWZFFKR-UHFFFAOYSA-N,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1,"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)/p+1/t14-/m1/s1",O1C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C(N([H])C([H])([H])C([H])([H])C([H])([H])N(C([H])([H])[H])c2nc(c3c(c([H])c(c(c3[H])OC([H])([H])[H])OC([H])([H])[H])[n+]2[H])N([H])[H])=O,-4.94329,0.932207,0.278027,FALSE
934,Flucytosine,DB01099,approved,"InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)",InChIKey=XRECTZIEBJDKEO-UHFFFAOYSA-N,NC1=C(F)C=NC(=O)N1,"InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)/p+1",Fc(c([H])nc(n1)O[H])c1[N+]([H])([H])[H],-4.94576,0.932079,0.277989,FALSE
274,Zoledronate,DB00399,approved,"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)",InChIKey=XRASPMIURGNCCH-UHFFFAOYSA-N,OC(CN1C=CN=C1)(P(O)(O)=O)P(O)(O)=O,"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)/p-3",P(C(C([H])([H])n1c([H])[n+]([H])c([H])c1[H])(O[H])P(=O)([O-])[O-])(=O)([O-])[O-],-4.95455,0.931626,0.277853,FALSE
214,Olanzapine,DB00334,approved; investigational,"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",InChIKey=KVWDHTXUZHCGIO-UHFFFAOYSA-N,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,"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/p+2",N1=C([N@+]2([H])C([H])([H])C([H])([H])[N@@+]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])c(c([H])c(C([H])([H])[H])s3)c3N([H])c4c1c([H])c([H])c([H])c4[H],-4.95579,0.931562,0.277834,FALSE
995,Terazosin,DB01162,approved,"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)",InChIKey=VCKUSRYTPJJLNI-UHFFFAOYSA-N,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1,"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)/t14-/m1/s1",O1C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C(N2C([H])([H])C([H])([H])N(c3nc(c(c([H])c(c(c4[H])OC([H])([H])[H])OC([H])([H])[H])c4n3)N([H])[H])C([H])([H])C2([H])[H])=O,-4.9583,0.931433,0.277796,FALSE
883,Gatifloxacin,DB01044,approved; investigational,"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)",InChIKey=XUBOMFCQGDBHNK-UHFFFAOYSA-N,COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1,"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)/t10-/m0/s1",Fc(c([H])c(C(C(C(=O)[O-])=C([H])N1C2([H])C([H])([H])C2([H])[H])=O)c13)c(c3OC([H])([H])[H])N4C([H])([H])C([H])([H])[N+]([H])([H])[C@@]([H])(C([H])([H])[H])C4([H])[H],-4.96312,0.931184,0.277722,FALSE
543,Fludrocortisone,DB00687,approved,"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",InChIKey=AAXVEMMRQDVLJB-BULBTXNYSA-N,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C,"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","F[C@@]([C@]([H])(C1([H])[H])O[H])([C@]2(C([H])([H])[H])C(=C([H])C(C([H])([H])C2([H])[H])=O)C([H])([H])C3([H])[H])[C@]3([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]4(C(C([H])([H])O[H])=O)O[H])[C@]14C([H])
([H])[H]",-4.96434,0.931121,0.277703,FALSE
592,Pentamidine,DB00738,approved,"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)",InChIKey=XDRYMKDFEDOLFX-UHFFFAOYSA-N,NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1,"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)/p+2",O(c1c([H])c([H])c(C(=[N+]([H])[H])N([H])[H])c([H])c1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])Oc2c([H])c([H])c(C(=[N+]([H])[H])N([H])[H])c([H])c2[H],-4.97038,0.930809,0.27761,FALSE
808,Apraclonidine,DB00964,approved,"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)",InChIKey=IEJXVRYNEISIKR-UHFFFAOYSA-N,NC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1,"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)",Clc1c([H])c(c([H])c(c1N([H])C(N([H])C([H])([H])C2([H])[H])=N2)Cl)N([H])[H],-4.97712,0.930462,0.277506,FALSE
1150,Glycodiazine,DB01382,approved,"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)",InChIKey=QFWPJPIVLCBXFJ-UHFFFAOYSA-N,COCCOC1=CN=C(NS(=O)(=O)C2=CC=CC=C2)N=C1,"InChI=1S/C13H14N3O4S/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/q-1",S(c1c([H])c([H])c([H])c([H])c1[H])([N-]c2nc([H])c(c([H])n2)OC([H])([H])C([H])([H])OC([H])([H])[H])(=O)=O,-4.98401,0.930106,0.2774,FALSE
1044,Fomepizole,DB01213,approved,"InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6)",InChIKey=RIKMMFOAQPJVMX-UHFFFAOYSA-N,CC1=CNN=C1,"InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6)",n1c([H])c(c([H])n1[H])C([H])([H])[H],-4.99617,0.929479,0.277213,FALSE
252,Colestipol,DB00375,approved,"InChI=1S/C8H23N5.C3H5ClO/c9-1-3-11-5-7-13-8-6-12-4-2-10;4-1-3-2-5-3/h11-13H,1-10H2;3H,1-2H2",InChIKey=GMRWGQCZJGVHKL-UHFFFAOYSA-N,ClCC1CO1.NCCNCCNCCNCCN,"InChI=1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2/p+2",N([H])(C([H])([H])C([H])([H])[N+]([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])[N+]([H])([H])C([H])([H])C([H])([H])N([H])[H],-4.99908,0.929329,0.277168,FALSE
650,Tazarotene,DB00799,approved; investigational,"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",InChIKey=OGQICQVSFDPSEI-UHFFFAOYSA-N,CCOC(=O)C1=CN=C(C=C1)C#CC1=CC2=C(SCCC2(C)C)C=C1,"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",S1c(c([H])c([H])c(C#Cc2c([H])c([H])c(C(=O)OC([H])([H])C([H])([H])[H])c([H])n2)c3[H])c3C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C1([H])[H],-5.00241,0.929157,0.277117,FALSE
72,Cevimeline,DB00185,approved,"InChI=1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8?,10-/m1/s1",InChIKey=WUTYZMFRCNBCHQ-LHIURRSHSA-N,CC1O[C@@]2(CS1)CN1CCC2CC1,"InChI=1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/p+1/t8-,10-/m1/s1",[C@]1([H])(C([H])([H])C([H])([H])[N@+]2([H])C([H])([H])C1([H])[H])[C@@]3(O[C@@]([H])(C([H])([H])[H])SC3([H])[H])C2([H])[H],-5.0194,0.928281,0.276856,FALSE
1415,Roxatidine acetate,DB08806,approved,"InChI=1S/C19H28N2O4/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23)",InChIKey=SMTZFNFIKUPEJC-UHFFFAOYSA-N,CC(=O)OCC(=O)NCCCOC1=CC=CC(CN2CCCCC2)=C1,"InChI=1S/C19H28N2O4/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23)/p+1",O(C([H])([H])C([H])([H])C([H])([H])N([H])C(C([H])([H])OC(C([H])([H])[H])=O)=O)c(c([H])c([H])c([H])c1C([H])([H])[N+]2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])c1[H],-5.04373,0.927026,0.276481,FALSE
793,Felbamate,DB00949,approved,"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)",InChIKey=WKGXYQFOCVYPAC-UHFFFAOYSA-N,NC(=O)OCC(COC(N)=O)C1=CC=CC=C1,"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)",O(C(N([H])[H])=O)C([H])([H])C([H])(C([H])([H])OC(N([H])[H])=O)c1c([H])c([H])c([H])c([H])c1[H],-5.0718,0.925577,0.276049,FALSE
772,Famotidine,DB00927,approved,"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)",InChIKey=XUFQPHANEAPEMJ-UHFFFAOYSA-N,NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1,"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)/p+1",S(C([H])([H])c(c1[H])nc(N([H])C(N([H])[H])=N[H])s1)C([H])([H])C([H])([H])C(N([H])[H])=[N+]([H])S(N([H])[H])(=O)=O,-5.07283,0.925524,0.276034,FALSE
1286,Voglibose,DB04878,approved; investigational,"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",InChIKey=FZNCGRZWXLXZSZ-CIQUZCHMSA-N,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O,"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/p+1/t6-,7-,8+,9-,10-/m0/s1",O([H])[C@@]1(C([H])([H])O[H])[C@]([H])([C@@]([H])([C@]([H])([C@]([H])(C1([H])[H])[N+]([H])([H])C([H])(C([H])([H])O[H])C([H])([H])O[H])O[H])O[H])O[H],-5.08162,0.925071,0.275898,FALSE
1398,Polidocanol,DB06811,approved,"InChI=1S/C14H30O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15/h15H,2-14H2,1H3",InChIKey=SFNALCNOMXIBKG-UHFFFAOYSA-N,CCCCCCCCCCCCOCCO,"InChI=1S/C14H30O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15/h15H,2-14H2,1H3",C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])OC([H])([H])C([H])([H])O[H],-5.09279,0.924495,0.275727,FALSE
953,Diazoxide,DB01119,approved,"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)",InChIKey=GDLBFKVLRPITMI-UHFFFAOYSA-N,CC1=NS(=O)(=O)C2=C(N1)C=CC(Cl)=C2,"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)",Clc(c([H])c([H])c(c1S2(=O)=O)N([H])C(C([H])([H])[H])=N2)c1[H],-5.09671,0.924293,0.275666,FALSE
487,Guanabenz,DB00629,approved,"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+",InChIKey=WDZVGELJXXEGPV-YIXHJXPBSA-N,NC(N)=NN=CC1=C(Cl)C=CC=C1Cl,"InChI=1S/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/p+1",Clc1c([H])c([H])c([H])c(c1C([H])=N[N+]([H])=C(N([H])[H])N([H])[H])Cl,-5.10287,0.923975,0.275571,FALSE
1104,Glucosamine,DB01296,approved,"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",InChIKey=MSWZFWKMSRAUBD-IVMDWMLBSA-N,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3-,4-,5-,6+/m1/s1",O1[C@@]([H])([C@@]([H])([C@]([H])([C@@]([H])([C@@]1([H])C([H])([H])O[H])O[H])O[H])[N+]([H])([H])[H])O[H],-5.12317,0.922927,0.275259,FALSE
167,Clemastine,DB00283,approved,"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",InChIKey=YNNUSGIPVFPVBX-NHCUHLMSSA-N,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,"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/p+1/t20-,21-/m1/s1",Clc(c([H])c([H])c1[C@@](C([H])([H])[H])(c2c([H])c([H])c([H])c([H])c2[H])OC([H])([H])C([H])([H])[C@@]3([H])C([H])([H])C([H])([H])C([H])([H])[N@@+]3([H])C([H])([H])[H])c([H])c1[H],-5.15564,0.921253,0.27476,FALSE
1277,Fluspirilene,DB04842,approved,"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)",InChIKey=QOYHHIBFXOOADH-UHFFFAOYSA-N,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1,"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)/p+1","Fc(c([H])c([H])c1C([H])(c2c([H])c([H])c(c([H])c2[H])F)C([H])([H])C([H])([H])C([H])([H])[N+]3([H])C([H])([H])C([H])([H])C4(C(N([H])C([H])([H])N4c5c([H])c([H])c([H])c([H])c5[H])=O)C([H])([H])C3([H])[H])
c([H])c1[H]",-5.15871,0.921095,0.274712,FALSE
719,Dorzolamide,DB00869,approved,"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",InChIKey=IAVUPMFITXYVAF-XPUUQOCRSA-N,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O,"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)/p+1/t6-,8-/m0/s1",c12c(c([H])c(S(=O)(=O)N([H])[H])s1)[C@@]([H])([N+]([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])S2(=O)=O,-5.15916,0.921071,0.274705,FALSE
1192,Heroin,DB01452,approved; illicit,"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",InChIKey=GVGLGOZIDCSQPN-PVHGPHFFSA-N,[H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2OC(C)=O,"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/p+1/t14-,15+,17-,20-,21-/m0/s1",O1c(c(c([H])c2[H])OC(C([H])([H])[H])=O)c(c2C3([H])[H])[C@@](C([H])([H])C([H])([H])[N@@+]4([H])C([H])([H])[H])([C@]1([H])[C@]([H])(C([H])=C5[H])OC(C([H])([H])[H])=O)[C@]5([H])[C@@]34[H],-5.16587,0.920725,0.274602,FALSE
138,Medrysone,DB00253,approved,"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",InChIKey=GZENKSODFLBBHQ-ILSZZQPISA-N,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C,"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","O([H])[C@@]([H])(C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C(C([H])([H])[H])=O)C([H])([H])C1([H])[H])[C@@]12[H])[C@]([H])([C@]3(C([H])([H])[H])C(=C([H])C(C([H])([H])C3([H])[H])=O)[C@@]([H])(C([H])([H
])[H])C4([H])[H])[C@]24[H]",-5.18301,0.919841,0.274339,FALSE
68,Baclofen,DB00181,approved,"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)",InChIKey=KPYSYYIEGFHWSV-UHFFFAOYSA-N,NCC(CC(O)=O)C1=CC=C(Cl)C=C1,"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",Clc(c([H])c([H])c1[C@]([H])(C([H])([H])[N+]([H])([H])[H])C([H])([H])C(=O)[O-])c([H])c1[H],-5.18387,0.919797,0.274325,FALSE
1019,Ciclopirox,DB01188,approved; investigational,"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",InChIKey=SCKYRAXSEDYPSA-UHFFFAOYSA-N,CC1=CC(=O)N(O)C(=C1)C1CCCCC1,"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/p+1",O([H])[N@@+]1([H])C(C([H])=C(C([H])([H])[H])C([H])=C1C2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])=O,-5.19107,0.919425,0.274215,FALSE
405,Fluorouracil,DB00544,approved,"InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)",InChIKey=GHASVSINZRGABV-UHFFFAOYSA-N,FC1=CNC(=O)NC1=O,"InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)",Fc(c([H])nc(n1)O[H])c1O[H],-5.19894,0.919019,0.274093,FALSE
1146,Rasagiline,DB01367,approved,"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",InChIKey=RUOKEQAAGRXIBM-GFCCVEGCSA-N,C#CCN[C@@H]1CCC2=CC=CC=C12,"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/p+1/t12-/m1/s1",[N+]([H])([H])(C([H])([H])C#C[H])[C@@]1([H])c2c(c([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H],-5.201,0.918913,0.274062,FALSE
419,Zanamivir,DB00558,approved; investigational,"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",InChIKey=ARAIBEBZBOPLMB-UFGQHTETSA-N,[H][C@]1(OC(=C[C@H](N=C(N)N)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO,"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",O1C(C(=O)[O-])=C([H])[C@@]([H])([C@]([H])([C@]1([H])[C@@]([H])([C@@]([H])(C([H])([H])O[H])O[H])O[H])N([H])C(C([H])([H])[H])=O)[N+]([H])=C(N([H])[H])N([H])[H],-5.20204,0.918859,0.274046,FALSE
1332,Droxidopa,DB06262,approved; investigational,"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+/m1/s1",InChIKey=QXWYKJLNLSIPIN-SFYZADRCSA-N,N[C@H]([C@@H](O)C1=CC(O)=C(O)C=C1)C(O)=O,"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+/m1/s1",O([H])[C@@]([H])(c1c([H])c([H])c(c(c1[H])O[H])O[H])[C@]([H])(C(=O)[O-])[N+]([H])([H])[H],-5.20207,0.918858,0.274045,FALSE
50,Vitamin A,DB00162,approved; nutraceutical,"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+",InChIKey=FPIPGXGPPPQFEQ-OVSJKPMPSA-N,C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C,"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+",C1(C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])=C1\C([H])=C([H])\C(\C([H])([H])[H])=C([H])\C([H])=C([H])\C(\C([H])([H])[H])=C([H])\C([H])([H])O[H])(C([H])([H])[H])C([H])([H])[H],-5.20278,0.918822,0.274034,FALSE
745,Ethanol,DB00898,approved,"InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3",InChIKey=LFQSCWFLJHTTHZ-UHFFFAOYSA-N,CCO,"InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3",O([H])C([H])([H])C([H])([H])[H],-5.2069,0.918609,0.273971,FALSE
485,Niacin,DB00627,approved; investigational; nutraceutical,"InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)",InChIKey=PVNIIMVLHYAWGP-UHFFFAOYSA-N,OC(=O)C1=CN=CC=C1,"InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)/p-1",[O-]C(c(c1[H])c([H])c([H])c([H])n1)=O,-5.21028,0.918435,0.273919,FALSE
717,Ritodrine,DB00867,approved,"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",InChIKey=IOVGROKTTNBUGK-SJCJKPOMSA-N,C[C@H](NCCC1=CC=C(O)C=C1)[C@H](O)C1=CC=C(O)C=C1,"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/p+1/t12-,17-/m0/s1",O([H])[C@]([H])(c1c([H])c([H])c(c([H])c1[H])O[H])[C@]([H])(C([H])([H])[H])[N+]([H])([H])C([H])([H])C([H])([H])c2c([H])c([H])c(c([H])c2[H])O[H],-5.21284,0.918302,0.27388,FALSE
856,Sulfamethoxazole,DB01015,approved,"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)",InChIKey=JLKIGFTWXXRPMT-UHFFFAOYSA-N,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1,"InChI=1S/C10H10N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3/q-1",S(c1c([H])c([H])c(c([H])c1[H])N([H])[H])([N-]c(c([H])c(C([H])([H])[H])o2)n2)(=O)=O,-5.21292,0.918298,0.273878,FALSE
834,Methyl aminolevulinate,DB00992,approved,"InChI=1S/C6H11NO3/c1-10-6(9)3-2-5(8)4-7/h2-4,7H2,1H3",InChIKey=YUUAYBAIHCDHHD-UHFFFAOYSA-N,COC(=O)CCC(=O)CN,"InChI=1S/C6H11NO3/c1-10-6(9)3-2-5(8)4-7/h2-4,7H2,1H3",O(C([H])([H])[H])C(C([H])([H])C([H])([H])C(C([H])([H])N([H])[H])=O)=O,-5.24976,0.916398,0.273312,FALSE
36,Pyridoxal,DB00147,approved; nutraceutical,"InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3",InChIKey=RADKZDMFGJYCBB-UHFFFAOYSA-N,CC1=NC=C(CO)C(C=O)=C1O,"InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3",O([H])c(c1C([H])([H])[H])c(C([H])=O)c(c([H])n1)C([H])([H])O[H],-5.25142,0.916312,0.273286,FALSE
482,Testosterone,DB00624,approved; investigational,"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",InChIKey=MUMGGOZAMZWBJJ-DYKIIFRCSA-N,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,"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",O([H])[C@@]([H])(C([H])([H])C1([H])[H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]([H])([C@]2(C([H])([H])[H])C(=C([H])C(C([H])([H])C2([H])[H])=O)C([H])([H])C3([H])[H])[C@@]34[H])[C@@]14[H],-5.28424,0.91462,0.272781,FALSE
880,Thalidomide,DB01041,approved; investigational; withdrawn,"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)",InChIKey=UEJJHQNACJXSKW-UHFFFAOYSA-N,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12,"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)/t9-/m0/s1",O=C1[C@]([H])(C([H])([H])C([H])([H])C(N1[H])=O)N2C(c(c([H])c([H])c([H])c3[H])c3C2=O)=O,-5.29022,0.914311,0.272689,FALSE
1391,Mafenide,DB06795,approved,"InChI=1S/C7H10N2O3/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8-9H2",InChIKey=UXDQBRIFMWYATD-UHFFFAOYSA-N,NCC1=CC=C(C=C1)[O](N)(=O)=O,"InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)/p+1",c1([H])c(S(N([H])[H])(=O)=O)c([H])c([H])c(C([H])([H])[N+]([H])([H])[H])c1[H],-5.30212,0.913698,0.272506,FALSE
69,Amphetamine,DB00182,approved; illicit,"InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3",InChIKey=KWTSXDURSIMDCE-UHFFFAOYSA-N,CC(N)CC1=CC=CC=C1,"InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/p+1/t8-/m0/s1",c1(C([H])([H])[C@@]([H])([N+]([H])([H])[H])C([H])([H])[H])c([H])c([H])c([H])c([H])c1[H],-5.30855,0.913366,0.272407,FALSE
1207,Dextroamphetamine,DB01576,approved; illicit,"InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m0/s1",InChIKey=KWTSXDURSIMDCE-QMMMGPOBSA-N,C[C@H](N)CC1=CC=CC=C1,"InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/p+1/t8-/m0/s1",[N+]([H])([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H],-5.30855,0.913366,0.272407,FALSE
1037,Lomustine,DB01206,approved,"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)",InChIKey=GQYIWUVLTXOXAJ-UHFFFAOYSA-N,ClCCN(N=O)C(=O)NC1CCCCC1,"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)",ClC([H])([H])C([H])([H])N(C(N([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])=O)N=O,-5.32672,0.912429,0.272128,FALSE
1106,Sulfacytine,DB01298,approved,"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)",InChIKey=SIBQAECNSSQUOD-UHFFFAOYSA-N,CCN1C=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC1=O,"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)",S(c1c([H])c([H])c(c([H])c1[H])N([H])[H])(N([H])C(C([H])=C2[H])=NC(N2C([H])([H])C([H])([H])[H])=O)(=O)=O,-5.32993,0.912264,0.272079,FALSE
242,Clozapine,DB00363,approved,"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",InChIKey=QZUDBNBUXVUHMW-UHFFFAOYSA-N,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,"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/p+3",C([N@+]1([H])C([H])([H])C([H])([H])[N@@+]([H])(C([H])([H])[H])C([H])([H])C1([H])[H])(c(c([H])c([H])c([H])c2[H])c23)=[N+]([H])c4c(c([H])c([H])c(Cl)c4[H])N3[H],-5.35589,0.910925,0.271679,FALSE
977,Diclofenamide,DB01144,approved,"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)",InChIKey=GJQPMPFPNINLKP-UHFFFAOYSA-N,NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O,"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)",Clc(c(c([H])c(c1[H])S(N([H])[H])(=O)=O)Cl)c1S(N([H])[H])(=O)=O,-5.36176,0.910622,0.271589,FALSE
450,Piperazine,DB00592,approved,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",InChIKey=GLUUGHFHXGJENI-UHFFFAOYSA-N,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2/p+1",N1([H])C([H])([H])C([H])([H])[N+]([H])([H])C([H])([H])C1([H])[H],-5.37139,0.910126,0.271441,FALSE
435,Sulfamethizole,DB00576,approved,"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)",InChIKey=VACCAVUAMIDAGB-UHFFFAOYSA-N,CC1=NN=C(NS(=O)(=O)C2=CC=C(N)C=C2)S1,"InChI=1S/C9H9N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3/q-1",S(c1c([H])c([H])c(c([H])c1[H])N([H])[H])([N-]c2nnc(C([H])([H])[H])s2)(=O)=O,-5.37367,0.910008,0.271406,FALSE
588,Risperidone,DB00734,approved; investigational,"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",InChIKey=RAPZEAPATHNIPO-UHFFFAOYSA-N,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1,"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/p+1",Fc(c([H])c1[H])c([H])c(c1c([C@]([H])(C([H])([H])C([H])([H])[N@@+]2([H])C([H])([H])C([H])([H])C(=C(C([H])([H])[H])N=C(C([H])([H])C([H])([H])C([H])([H])C3([H])[H])N34)C4=O)C([H])([H])C2([H])[H])n5)o5,-5.37484,0.909948,0.271388,FALSE
1285,Vildagliptin,DB04876,approved; investigational,"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",InChIKey=SYOKIDBDQMKNDQ-XWTIBIIYSA-N,OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N,"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/p+1/t12-,13+,14-,16+,17-/m0/s1",O([H])[C@]1(C([H])([H])[C@@]([H])(C([H])([H])[C@@]([H])(C1([H])[H])C2([H])[H])C([H])([H])[C@@]23[N+]([H])([H])C([H])([H])C(N4C([H])([H])C([H])([H])C([H])([H])[C@@]4([H])C#N)=O)C3([H])[H],-5.37532,0.909923,0.27138,FALSE
277,Eszopiclone,DB00402,approved,"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",InChIKey=GBBSUAFBMRNDJC-INIZCTEOSA-N,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,"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/p+1/t16-/m0/s1",Clc(c([H])[n+]1[H])c([H])c([H])c1N2C(c(c3[C@]2([H])OC(N4C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C4([H])[H])=O)nc([H])c([H])n3)=O,-5.38935,0.9092,0.271165,FALSE
1029,Zopiclone,DB01198,approved,"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",InChIKey=GBBSUAFBMRNDJC-UHFFFAOYSA-N,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,"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/p+1/t16-/m0/s1",Clc(c([H])[n+]1[H])c([H])c([H])c1N2C(c(c3[C@]2([H])OC(N4C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C4([H])[H])=O)nc([H])c([H])n3)=O,-5.38935,0.9092,0.271165,FALSE
852,Metyrapone,DB01011,approved,"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",InChIKey=FJLBFSROUSIWMA-UHFFFAOYSA-N,CC(C)(C(=O)C1=CN=CC=C1)C1=CN=CC=C1,"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/p+1",O=C(c(c1[H])c([H])c([H])c([H])[n+]1[H])C(C([H])([H])[H])(C([H])([H])[H])c(c2[H])c([H])c([H])c([H])n2,-5.40716,0.908281,0.270891,FALSE
490,Docosanol,DB00632,approved; investigational,"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",InChIKey=NOPFSRXAKWQILS-UHFFFAOYSA-N,CCCCCCCCCCCCCCCCCCCCCCO,"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","O([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(
[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]",-5.40865,0.908204,0.270868,FALSE
1458,Pomalidomide,DB08910,approved,"InChI=1/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)",InChIKey=UVSMNLNDYGZFPF-UHFFFAOYNA-N,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O,"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)/t8-/m0/s1",N1(C(=O)c(c2C1=O)c(N([H])[H])c([H])c([H])c2[H])[C@@]3([H])C([H])([H])C([H])([H])C(=O)N([H])C3=O,-5.41342,0.907958,0.270795,FALSE
1184,Almitrine,DB01430,approved,"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)",InChIKey=OBDOVFRMEYHSQB-UHFFFAOYSA-N,FC1=CC=C(C=C1)C(N1CCN(CC1)C1=NC(NCC=C)=NC(NCC=C)=N1)C1=CC=C(F)C=C1,"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)/p+1",Fc(c([H])c([H])c1C([H])(c2c([H])c([H])c(c([H])c2[H])F)[N+]3([H])C([H])([H])C([H])([H])N(c4nc(N([H])C([H])([H])C([H])=C([H])[H])nc(N([H])C([H])([H])C([H])=C([H])[H])n4)C([H])([H])C3([H])[H])c([H])c1[H],-5.41569,0.907841,0.27076,FALSE
264,Carbimazole,DB00389,approved,"InChI=1S/C7H10N2O2S/c1-3-11-7(10)9-5-4-8(2)6(9)12/h4-5H,3H2,1-2H3",InChIKey=CFOYWRHIYXMDOT-UHFFFAOYSA-N,CCOC(=O)N1C=CN(C)C1=S,"InChI=1S/C7H10N2O2S/c1-3-11-7(10)9-5-4-8(2)6(9)12/h4-5H,3H2,1-2H3",S=C1N(C(=O)OC([H])([H])C([H])([H])[H])C([H])=C([H])N1C([H])([H])[H],-5.43241,0.906979,0.270503,FALSE
59,L-Proline,DB00172,approved; nutraceutical,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",InChIKey=ONIBWKKTOPOVIA-BYPYZUCNSA-N,OC(=O)[C@@H]1CCCN1,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",[O-]C([C@]1([H])C([H])([H])C([H])([H])C([H])([H])[N+]1([H])[H])=O,-5.43851,0.906665,0.270409,FALSE
1193,Fencamfamine,DB01463,approved; illicit; withdrawn,"InChI=1S/C15H21N/c1-2-16-15-13-9-8-12(10-13)14(15)11-6-4-3-5-7-11/h3-7,12-16H,2,8-10H2,1H3",InChIKey=IKFBPFGUINLYQI-UHFFFAOYSA-N,CCNC1C2CCC(C2)C1C1=CC=CC=C1,"InChI=1S/C15H21N/c1-2-16-15-13-9-8-12(10-13)14(15)11-6-4-3-5-7-11/h3-7,12-16H,2,8-10H2,1H3/p+1/t12-,13+,14-,15-/m1/s1",[N+]([H])([H])(C([H])([H])C([H])([H])[H])[C@@]([H])([C@]1([H])c2c([H])c([H])c([H])c([H])c2[H])[C@@]([H])(C([H])([H])C3([H])[H])C([H])([H])[C@]13[H],-5.4394,0.906619,0.270395,FALSE
1427,Deferiprone,DB08826,approved,"InChI=1S/C7H9NO2/c1-5-7(10)6(9)3-4-8(5)2/h3-4,10H,1-2H3",InChIKey=TZXKOCQBRNJULO-UHFFFAOYSA-N,CN1C=CC(=O)C(O)=C1C,"InChI=1S/C7H9NO2/c1-5-7(10)6(9)3-4-8(5)2/h3-4,10H,1-2H3/p-1",N1(C([H])([H])[H])C(C([H])([H])[H])=C([O-])C(=O)C([H])=C1[H],-5.44355,0.906405,0.270331,FALSE
919,Emedastine,DB01084,approved,"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",InChIKey=KBUZBQVCBVDWKX-UHFFFAOYSA-N,CCOCCN1C(=NC2=CC=CC=C12)N1CCCN(C)CC1,"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/p+1",O(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])n1c2c(c([H])c([H])c([H])c2[H])nc1N3C([H])([H])C([H])([H])[N@+]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H],-5.45452,0.905839,0.270162,FALSE
14,L-Lysine,DB00123,approved; nutraceutical,"InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/s2",InChIKey=KDXKERNSBIXSRK-MLHKIVSYNA-N,NCCCC[C@H](N)C(O)=O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1",[O-]C(=O)[C@@]([H])([N+]([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+]([H])([H])[H],-5.45574,0.905776,0.270144,FALSE
1360,Desvenlafaxine,DB06700,approved,"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",InChIKey=KYYIDSXMWOZKMP-UHFFFAOYSA-N,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1,"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/p+1/t15-/m1/s1",C([H])([H])([N+]([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C1(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])c2c([H])c([H])c(O[H])c([H])c2[H],-5.45999,0.905557,0.270078,FALSE
638,Aciclovir,DB00787,approved,"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)",InChIKey=MKUXAQIIEYXACX-UHFFFAOYSA-N,NC1=NC(=O)C2=C(N1)N(COCCO)C=N2,"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)",O(C([H])([H])C([H])([H])O[H])C([H])([H])n1c([H])nc(c(nc(N([H])[H])n2)O[H])c12,-5.46444,0.905328,0.27001,FALSE
1005,Phenobarbital,DB01174,approved,"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)",InChIKey=DDBREPKUVSBGFI-UHFFFAOYSA-N,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,"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)/p-1",O=C1[C@@](C([N-]C(N1[H])=O)=O)(c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C([H])([H])[H],-5.4708,0.905,0.269912,FALSE
1092,Sunitinib,DB01268,approved; investigational,"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-",InChIKey=WINHZLLDWRZWRT-ATVHPVEESA-N,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C,"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)/p+1/b17-12-",Fc(c([H])c([H])c1c2\C(\C(N1[H])=O)=C([H])\c3c(C([H])([H])[H])c(C(N([H])C([H])([H])C([H])([H])[N+]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])=O)c(C([H])([H])[H])n3[H])c2[H],-5.49629,0.903686,0.26952,FALSE
1236,Hydroxychloroquine,DB01611,approved,"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)",InChIKey=XXSMGPRMXLTPCZ-UHFFFAOYSA-N,CCN(CCO)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,"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)/p+2/t14-/m0/s1",Clc(c([H])c1[H])c([H])c2c1c(c([H])c([H])[n+]2[H])N([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[N@+]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])O[H],-5.49923,0.903534,0.269475,FALSE
475,Paramethadione,DB00617,approved,"InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3",InChIKey=VQASKUSHBVDKGU-UHFFFAOYSA-N,CCC1(C)OC(=O)N(C)C1=O,"InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3/t7-/m1/s1",O1C(N(C([H])([H])[H])C([C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[H])=O)=O,-5.50444,0.903266,0.269395,FALSE
494,Clofibrate,DB00636,approved,"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",InChIKey=KNHUKKLJHYUCFP-UHFFFAOYSA-N,CCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1,"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",Clc(c([H])c([H])c1OC(C(=O)OC([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c([H])c1[H],-5.5051,0.903231,0.269385,FALSE
212,Metformin,DB00331,approved,"InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)",InChIKey=XZWYZXLIPXDOLR-UHFFFAOYSA-N,CN(C)C(=N)NC(N)=N,"InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)/p+1",N([H])([H])C(N([H])C(N(C([H])([H])[H])C([H])([H])[H])=N[H])=[N+]([H])[H],-5.51306,0.902821,0.269262,FALSE
563,Lamivudine,DB00709,approved; investigational,"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",InChIKey=JTEGQNOMFQHVDC-NKWVEPMBSA-N,NC1=NC(=O)N(C=C1)[C@@H]1CS[C@H](CO)O1,"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",S1[C@]([H])(C([H])([H])O[H])O[C@@]([H])(C1([H])[H])N2C(N=C(C([H])=C2[H])N([H])[H])=O,-5.51699,0.902618,0.269202,FALSE
1362,Fesoterodine,DB06702,approved,"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",InChIKey=DCCSDBARQIPTGU-HSZRJFAPSA-N,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C,"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/p+1/t23-/m1/s1","C([H])([H])([H])C([H])(C(Oc1c([H])c([H])c(C([H])([H])O[H])c([H])c1[C@@]([H])(c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C([H])([H])[N+]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])
C([H])([H])[H])=O)C([H])([H])[H]",-5.54791,0.901025,0.268727,FALSE
1009,Chlormezanone,DB01178,approved; withdrawn,"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",InChIKey=WEQAYVWKMWHEJO-UHFFFAOYSA-N,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O,"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/t11-/m0/s1",Clc(c([H])c([H])c1[C@@]2([H])N(C([H])([H])[H])C(C([H])([H])C([H])([H])S2(=O)=O)=O)c([H])c1[H],-5.55653,0.90058,0.268594,FALSE
1057,Encainide,DB01228,approved; withdrawn,"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)",InChIKey=PJWPNDMDCLXCOM-UHFFFAOYSA-N,COC1=CC=C(C=C1)C(=O)NC1=CC=CC=C1CCC1CCCCN1C,"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)/p+1/t19-/m0/s1",C(=O)(c1c([H])c([H])c(c([H])c1[H])OC([H])([H])[H])N([H])c2c([H])c([H])c([H])c([H])c2C([H])([H])C([H])([H])[C@]3([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N@@+]3([H])C([H])([H])[H],-5.57343,0.89971,0.268334,FALSE
451,Ethosuximide,DB00593,approved,"InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)",InChIKey=HAPOVYFOVVWLRS-UHFFFAOYSA-N,CCC1(C)CC(=O)NC1=O,"InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)/t7-/m0/s1",O=C1[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[H])C([H])([H])C(N1[H])=O,-5.57505,0.899626,0.268309,FALSE
300,Triprolidine,DB00427,approved,"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+",InChIKey=CBEQULMOCCWAQT-WOJGMQOQSA-N,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1,"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/p+1/b18-11+",[N+]1([H])(C([H])([H])\C([H])=C(\c2c([H])c([H])c([H])c([H])n2)/c3c([H])c([H])c(C([H])([H])[H])c([H])c3[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],-5.58134,0.899302,0.268213,FALSE
24,L-Methionine,DB00134,approved; nutraceutical,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",InChIKey=FFEARJCKVFRZRR-BYPYZUCNSA-N,CSCC[C@H](N)C(O)=O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",S(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C(=O)[O-])[N+]([H])([H])[H],-5.60658,0.898001,0.267825,FALSE
978,Diclofenamide,DB01144,approved,"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)",InChIKey=GJQPMPFPNINLKP-UHFFFAOYSA-N,NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O,"InChI=1S/C6H5Cl2N2O4S2/c7-4-1-3(15(9,11)12)2-5(6(4)8)16(10,13)14/h1-2H,(H3-,9,10,11,12,13,14)/q-1",Clc(c(c([H])c(c1[H])S([N-][H])(=O)=O)Cl)c1S(N([H])[H])(=O)=O,-5.60758,0.89795,0.26781,FALSE
347,Lenalidomide,DB00480,approved,"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)",InChIKey=GOTYRUGSSMKFNF-UHFFFAOYSA-N,NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O,"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)/t10-/m0/s1",O=C(c(c([H])c([H])c([H])c1N([H])[H])c1C2([H])[H])N2[C@]([H])(C3=O)C([H])([H])C([H])([H])C(N3[H])=O,-5.63657,0.896456,0.267364,FALSE
802,Carboplatin,DB00958,approved,"InChI=1S/C6H8O4.2H3N.Pt/c7-4(8)6(5(9)10)2-1-3-6;;;/h1-3H2,(H,7,8)(H,9,10);2*1H3;/q;;;+2/p-2",InChIKey=OLESAACUTLOWQZ-UHFFFAOYSA-L,N.N.O=C1O[Pt]OC(=O)C11CCC1,"InChI=1S/C6H8O4.Pt/c7-4(8)6(5(9)10)2-1-3-6;/h1-3H2,(H,7,8)(H,9,10);/q;+2/p-2",C1([H])([H])C(C([H])([H])C1([H])[H])(C(=O)O[Pt]O2)C2=O,-5.63893,0.896334,0.267328,FALSE
259,Oxyphencyclimine,DB00383,approved,"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",InChIKey=DUDKAZCAISNGQN-UHFFFAOYSA-N,CN1CCCN=C1COC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1,"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/t20-/m1/s1",O([H])[C@](C(=O)OC([H])([H])C1=NC([H])([H])C([H])([H])C([H])([H])N1C([H])([H])[H])(c2c([H])c([H])c([H])c([H])c2[H])C3([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H],-5.64169,0.896192,0.267285,FALSE
704,Levorphanol,DB00854,approved,"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",InChIKey=JAQUASYNZVUNQP-USXIJHARSA-N,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2,"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/p+1/t14-,16+,17+/m0/s1",O([H])c(c([H])c([H])c(C([H])([H])[C@]1([H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C2([H])[H])[C@]23C([H])([H])C([H])([H])[N@@+]1([H])C([H])([H])[H])c34)c4[H],-5.6571,0.895398,0.267048,FALSE
881,Melphalan,DB01042,approved,"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",InChIKey=SGDBTWWWUNNDEQ-LBPRGKRZSA-N,N[C@@H](CC1=CC=C(C=C1)N(CCCl)CCCl)C(O)=O,"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",c1(c([H])c([H])c(C([H])([H])[C@]([H])([N+]([H])([H])[H])C(=O)[O-])c([H])c1[H])N(C([H])([H])C([H])([H])Cl)C([H])([H])C([H])([H])Cl,-5.66059,0.895217,0.266995,FALSE
608,Ethotoin,DB00754,approved,"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)",InChIKey=SZQIFWWUIBRPBZ-UHFFFAOYSA-N,CCN1C(=O)NC(C1=O)C1=CC=CC=C1,"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)/t9-/m1/s1",O=C1[C@@]([H])(c2c([H])c([H])c([H])c([H])c2[H])N([H])C(N1C([H])([H])C([H])([H])[H])=O,-5.66743,0.894865,0.26689,FALSE
653,Alfentanil,DB00802,approved; illicit,"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",InChIKey=IDBPHNDTYPBSNI-UHFFFAOYSA-N,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O,"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/p+1","O(C([H])([H])[H])C([H])([H])[C@@](C([H])([H])C([H])([H])[N@@+]1([H])C([H])([H])C([H])([H])N2C(N(C([H])([H])C([H])([H])[H])N=N2)=O)(C([H])([H])C1([H])[H])N(C(C([H])([H])C([H])([H])[H])=O)c3c([H])c([H])
c([H])c([H])c3[H]",-5.67218,0.89462,0.266817,FALSE
1199,Flunitrazepam,DB01544,approved; illicit,"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",InChIKey=PPTYJKAXVCCBDU-UHFFFAOYSA-N,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F,"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",Fc1c([H])c([H])c([H])c([H])c1C(c2c3c([H])c([H])c(c2[H])[N+](=O)[O-])=NC([H])([H])C(N3C([H])([H])[H])=O,-5.68641,0.893887,0.266598,FALSE
382,Albendazole,DB00518,approved,"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)",InChIKey=HXHWSAZORRCQMX-UHFFFAOYSA-N,CCCSC1=CC2=C(C=C1)N=C(NC(=O)OC)N2,"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)",S(C([H])([H])C([H])([H])C([H])([H])[H])c(c([H])c([H])c(c12)n([H])c(N([H])C(=O)OC([H])([H])[H])n1)c2[H],-5.69001,0.893702,0.266543,FALSE
518,Trimethobenzamide,DB00662,approved,"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)",InChIKey=FEZBIKUBAYAZIU-UHFFFAOYSA-N,COC1=CC(=CC(OC)=C1OC)C(=O)NCC1=CC=C(OCCN(C)C)C=C1,"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)/p+1",O(c(c([H])c([H])c1C([H])([H])N([H])C(c2c([H])c(c(c(c2[H])OC([H])([H])[H])OC([H])([H])[H])OC([H])([H])[H])=O)c([H])c1[H])C([H])([H])C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])[H],-5.69226,0.893586,0.266508,FALSE
1208,Methamphetamine,DB01577,approved; illicit,"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",InChIKey=MYWUZJCMWCOHBA-VIFPVBQESA-N,CN[C@@H](C)CC1=CC=CC=C1,"InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/p+1/t9-/m0/s1",[N+]([H])([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H],-5.74664,0.890784,0.265673,FALSE
15,L-Arginine,DB00125,approved; nutraceutical,"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",InChIKey=ODKSFYDXXFIFQN-BYPYZUCNSA-N,N[C@@H](CCCNC(N)=N)C(O)=O,"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)/p+1/t4-/m0/s1",O=C([C@]([H])(C([H])([H])C([H])([H])C([H])([H])N([H])C(N([H])[H])=[N+]([H])[H])[N+]([H])([H])[H])[O-],-5.76739,0.889716,0.265354,FALSE
1315,Sulfadimethoxine,DB06150,approved,"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)",InChIKey=ZZORFUFYDOWNEF-UHFFFAOYSA-N,COC1=NC(OC)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1,"InChI=1S/C12H13N4O4S/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",c1(c([H])c([N-]S(c2c([H])c([H])c(N([H])[H])c([H])c2[H])(=O)=O)nc(OC([H])([H])[H])n1)OC([H])([H])[H],-5.77421,0.889365,0.265249,FALSE
1219,Solifenacin,DB01591,approved,"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",InChIKey=RXZMMZZRUPYENV-VROPFNGYSA-N,OC(=O)CCC(O)=O.O=C(O[C@H]1CN2CCC1CC2)N1CCC2=CC=CC=C2[C@@H]1C1=CC=CC=C1,"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/p+1/t21-,22-/m0/s1",O(C(N1C([H])([H])C([H])([H])c(c([H])c([H])c([H])c2[H])c2[C@]1([H])c3c([H])c([H])c([H])c([H])c3[H])=O)[C@@]([H])(C4([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[N@@+]45[H])C([H])([H])C5([H])[H],-5.77953,0.88909,0.265167,FALSE
823,Physostigmine,DB00981,approved,"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",InChIKey=PIJVFDBKTWXHHD-HIFRSBDPSA-N,[H][C@]12N(C)CC[C@@]1(C)C1=C(C=CC(OC(=O)NC)=C1)N2C,"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)/p+1/t13-,15+/m1/s1",O(C(N([H])C([H])([H])[H])=O)c(c([H])c([H])c(c1[C@](C([H])([H])[H])(C([H])([H])C([H])([H])[N@@+]2([H])C([H])([H])[H])[C@]23[H])N3C([H])([H])[H])c1[H],-5.78297,0.888913,0.265115,FALSE
560,Delavirdine,DB00705,approved,"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",InChIKey=WHBIGIKBNXZKFE-UHFFFAOYSA-N,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,"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",S(C([H])([H])[H])(N([H])c(c([H])c([H])c(c1c([H])c2C(N(C([H])([H])C([H])([H])N3c4c(c([H])c([H])c([H])n4)N([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C3([H])[H])=O)n2[H])c1[H])(=O)=O,-5.78591,0.888762,0.265069,FALSE
1359,Degarelix,DB06699,approved,"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)40-52-18-25-54-14-7-8-15-5
5(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",InChIKey=MEUCPCLKGZSHTA-RHCWOGDZSA-N,"CC(C)C[C@H](NC(=O)[C@@H](CC1=CC=C(NC(N)=O)C=C1)NC(=O)[C@H](CC1=CC=C(NC(=O)[C@H]2CC(=O)NC(=O)N2)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CN=CC=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC2=CC=CC=C2
C=C1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCCC1C(=O)N[C@H](C)C(N)=O","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)40-52-18-25-54-14-7-8-15-5
5(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,(H17,84,85,88,89,90,91,92,93,94,95,96,97,98,99,100,103,104,105,106,107,108,109,110,111,112,113,114,116,117
)/p+1/t47-,59+,60+,61-,62-,63-,64+,65-,66-,67+,68-/m1/s1","Clc(c([H])c([H])c1C([H])([H])[C@]([H])(C(N([H])[C@]([H])(C([H])([H])c(c2[H])c([H])c([H])c([H])n2)C(N([H])[C@@]([H])(C([H])([H])O[H])C(N([H])[C@@]([H])(C([H])([H])c3c([H])c([H])c(c([H])c3[H])[N+]([H])(
[H])C([C@@]4([H])C([H])([H])C([N-]C(N4[H])=O)=O)=O)C(N([H])[C@]([H])(C([H])([H])c5c([H])c([H])c(c([H])c5[H])N([H])C(N([H])[H])=O)C(N([H])[C@@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(N(
[H])[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+]([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(N6C([H])([H])C([H])([H])C([H])([H])[C@]6([H])C(N([H])[C@@]([H])(C(N([H])[H])=O)C([H])([H
])[H])=O)=O)=O)=O)=O)=O)=O)=O)N([H])C([C@@]([H])(C([H])([H])c7c([H])c([H])c(c([H])c([H])c([H])c8[H])c8c7[H])N([H])C(C([H])([H])[H])=O)=O)c([H])c1[H]",-5.78648,0.888733,0.265061,FALSE
194,Chlorthalidone,DB00310,approved,"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)",InChIKey=JIVPVXMEBJLZRO-UHFFFAOYSA-N,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12,"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)/t14-/m1/s1",Clc(c([H])c([H])c1[C@]2(c3c(c([H])c([H])c([H])c3[H])C(N2[H])=O)O[H])c(c1[H])S(N([H])[H])(=O)=O,-5.8158,0.887223,0.26461,FALSE
831,Rivastigmine,DB00989,approved; investigational,"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",InChIKey=XSVMFMHYUFZWBK-NSHDSACASA-N,CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C,"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/p+1/t11-/m0/s1",O(C(N(C([H])([H])[H])C([H])([H])C([H])([H])[H])=O)c(c([H])c([H])c([H])c1[C@]([H])(C([H])([H])[H])[N+]([H])(C([H])([H])[H])C([H])([H])[H])c1[H],-5.82976,0.886504,0.264396,FALSE
254,Palonosetron,DB00377,approved; investigational,"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+/m0/s1",InChIKey=CPZBLNMUGSZIPR-DOTOQJQBSA-N,[H][C@@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@@H]1CN2CCC1CC2,"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/p+1/t15-,17+/m0/s1",O=C(c1c(c(c([H])c([H])c1[H])C([H])([H])C([H])([H])C2([H])[H])[C@]2([H])C3([H])[H])N3[C@]([H])(C4([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[N@@+]45[H])C([H])([H])C5([H])[H],-5.84218,0.885864,0.264205,FALSE
601,Scopolamine,DB00747,approved,"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",InChIKey=STECJAGHUSJQJN-FWXGHANASA-N,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1,"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/p+1/t11-,12-,13-,14+,15-,16+/m1/s1",[C@]12([H])[N@+]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[C@@]([H])(OC([C@@]([H])(c3c([H])c([H])c([H])c([H])c3[H])C([H])([H])O[H])=O)C1([H])[H])[C@@]([H])(O4)[C@]24[H],-5.84507,0.885715,0.264161,FALSE
443,Nizatidine,DB00585,approved,"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/b11-6+",InChIKey=SGXXNSQHWDMGGP-IZZDOVSWSA-N,CN\C(NCCSCC1=CSC(CN(C)C)=N1)=C/[N+]([O-])=O,"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/p+3/b11-6+",S(C([H])([H])c(c([H])s1)nc1C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[N+]([H])([H])\C(=C([H])\[N+](=O)[O-])\[N+]([H])([H])C([H])([H])[H],-5.85001,0.885461,0.264085,FALSE
1374,Propylhexedrine,DB06714,approved,"InChI=1S/C10H21N/c1-9(11-2)8-10-6-4-3-5-7-10/h9-11H,3-8H2,1-2H3",InChIKey=JCRIVQIOJSSCQD-UHFFFAOYSA-N,CNC(C)CC1CCCCC1,"InChI=1S/C10H21N/c1-9(11-2)8-10-6-4-3-5-7-10/h9-11H,3-8H2,1-2H3/p+1/t9-/m1/s1",C([H])([H])([H])[C@@]([H])([N+]([H])([H])C([H])([H])[H])C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],-5.85879,0.885009,0.26395,FALSE
734,Risedronate,DB00884,approved; investigational,"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)",InChIKey=IIDJRNMFWXDHID-UHFFFAOYSA-N,OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O,"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)/p-4",P(C(C([H])([H])c(c1[H])c([H])c([H])c([H])n1)(O[H])P(=O)([O-])[O-])(=O)([O-])[O-],-5.86121,0.884884,0.263913,FALSE
684,Phensuximide,DB00832,approved,"InChI=1S/C11H11NO2/c1-12-10(13)7-9(11(12)14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3",InChIKey=WLWFNJKHKGIJNW-UHFFFAOYSA-N,CN1C(=O)CC(C1=O)C1=CC=CC=C1,"InChI=1S/C11H11NO2/c1-12-10(13)7-9(11(12)14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3/t9-/m1/s1",O=C1[C@@]([H])(c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C(N1C([H])([H])[H])=O,-5.86428,0.884726,0.263866,FALSE
1292,Clevidipine,DB04920,approved,"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",InChIKey=KPBZROQVTHLCDU-UHFFFAOYSA-N,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC,"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/h6,8-9,18,27H,5,7,10H2,1-4H3/b21-17+/t18-/m1/s1",c1([H])c(Cl)c(Cl)c([C@@]2([H])\C(=C(/O[H])\OC([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])\C(C([H])([H])[H])=NC(C([H])([H])[H])=C2C(=O)OC([H])([H])[H])c([H])c1[H],-5.86664,0.884605,0.26383,FALSE
1107,Sulfadoxine,DB01299,approved,"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)",InChIKey=PJSFRIWCGOHTNF-UHFFFAOYSA-N,COC1=NC=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1OC,"InChI=1S/C12H13N4O4S/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/q-1",S(c1c([H])c([H])c(c([H])c1[H])N([H])[H])([N-]c2c(c(nc([H])n2)OC([H])([H])[H])OC([H])([H])[H])(=O)=O,-5.87661,0.884091,0.263676,FALSE
955,Phenacemide,DB01121,approved,"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)",InChIKey=XPFRXWCVYUEORT-UHFFFAOYSA-N,NC(=O)NC(=O)CC1=CC=CC=C1,"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)/p-1",O=C(C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])[N-]C(N([H])[H])=O,-5.87818,0.88401,0.263652,FALSE
1136,Butethal,DB01353,approved; illicit,"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)",InChIKey=STDBAQMTJLUMFW-UHFFFAOYSA-N,CCCCC1(CC)C(=O)NC(=O)NC1=O,"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)",O=C1C(C(N([H])C(N1[H])=O)=O)(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],-5.87821,0.884009,0.263652,FALSE
44,L-Citrulline,DB00155,approved; nutraceutical,"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",InChIKey=RHGKLRLOHDJJDR-BYPYZUCNSA-N,N[C@@H](CCCNC(N)=O)C(O)=O,"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",[O-]C([C@]([H])(C([H])([H])C([H])([H])C([H])([H])N([H])C(N([H])[H])=O)[N+]([H])([H])[H])=O,-5.87839,0.884,0.263649,FALSE
605,Epinastine,DB00751,approved; investigational,"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)",InChIKey=WHWZLSFABNNENI-UHFFFAOYSA-N,NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21,"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)/t15-/m0/s1",N12[C@@]([H])(C([H])([H])N=C1N([H])[H])c3c(c([H])c([H])c([H])c3[H])C([H])([H])c(c([H])c([H])c([H])c4[H])c24,-5.89383,0.883205,0.263412,FALSE
616,Methimazole,DB00763,approved,"InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)",InChIKey=PMRYVIKBURPHAH-UHFFFAOYSA-N,CN1C=CNC1=S,"InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)",S([H])c1nc([H])c([H])n1C([H])([H])[H],-5.89723,0.88303,0.26336,FALSE
661,Biperiden,DB00810,approved,"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",InChIKey=YSXKPIUOCJLQIE-UHFFFAOYSA-N,OC(CCN1CCCCC1)(C1CC2CC1C=C2)C1=CC=CC=C1,"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/p+1/t17-,18+,20+,21-/m1/s1",O([H])[C@@](c1c([H])c([H])c([H])c([H])c1[H])(C([H])([H])C([H])([H])[N+]2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])[C@@]3([H])C([H])([H])[C@]([H])(C([H])=C4[H])C([H])([H])[C@@]34[H],-5.91789,0.881967,0.263043,FALSE
1015,Domperidone,DB01184,approved; investigational,"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)",InChIKey=FGXWKSZFVQUSTL-UHFFFAOYSA-N,ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2,"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)/p+3","Clc(c([H])c1[H])c([H])c(c12)N([H])C([N@@+]2([H])[C@@]([H])(C([H])([H])C([H])([H])[N@@+]3([H])C([H])([H])C([H])([H])C([H])([H])N4C([N+]([H])([H])c(c([H])c([H])c([H])c5[H])c45)=O)C([H])([H])C3([H])[H])=
O",-5.93092,0.881296,0.262843,FALSE
1138,Hexobarbital,DB01355,approved,"InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)",InChIKey=UYXAWHWODHRRMR-UHFFFAOYSA-N,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1,"InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)/t12-/m0/s1",O=C1[C@](C([H])([H])[H])(C(N([H])C(N1C([H])([H])[H])=O)=O)C(C([H])([H])C([H])([H])C([H])([H])C2([H])[H])=C2[H],-5.95605,0.880002,0.262457,FALSE
248,Mirtazapine,DB00370,approved,"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",InChIKey=RONZAEMNMFQXRA-UHFFFAOYSA-N,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1,"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",N12[C@@]([H])(c3c(c([H])c([H])c([H])c3[H])C([H])([H])c(c([H])c([H])c([H])n4)c14)C([H])([H])N(C([H])([H])[H])C([H])([H])C2([H])[H],-5.96253,0.879669,0.262357,FALSE
219,Pyrazinamide,DB00339,approved,"InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)",InChIKey=IPEHBUMCGVEMRF-UHFFFAOYSA-N,NC(=O)C1=NC=CN=C1,"InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)",O=C(c1c([H])nc([H])c([H])n1)N([H])[H],-5.97813,0.878866,0.262118,FALSE
1149,Cortisone acetate,DB01380,approved,"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",InChIKey=ITRJWOMZKQRYTA-RFZYENFJSA-N,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,"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","O([H])[C@](C(C([H])([H])OC(C([H])([H])[H])=O)=O)(C([H])([H])C1([H])[H])[C@@](C([H])([H])[H])(C([H])([H])C([C@]([H])([C@]2(C([H])([H])[H])C(=C([H])C(C([H])([H])C2([H])[H])=O)C([H])([H])C3([H])[H])[C@@]
34[H])=O)[C@@]14[H]",-5.99618,0.877937,0.261841,FALSE
760,Phenformin,DB00914,approved; withdrawn,"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)",InChIKey=ICFJFFQQTFMIBG-UHFFFAOYSA-N,NC(=N)NC(=N)NCCC1=CC=CC=C1,"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)/p+1",c1(c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])([H])N([H])C(=[N+]([H])[H])N([H])C(N([H])[H])=N[H],-6.00613,0.877425,0.261688,FALSE
1017,Pergolide,DB01186,approved; withdrawn,"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",InChIKey=YEHCICAEULNIGD-MZMPZRCHSA-N,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@@H](CSC)CN2CCC,"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/p+1/t13-,16-,18-/m1/s1",S(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[N@@+]1([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]2([H])[C@@]1([H])C([H])([H])c(c([H])n3[H])c(c3c([H])c([H])c4[H])c24,-6.00756,0.877352,0.261666,FALSE
1086,Sitagliptin,DB01261,approved; investigational,"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",InChIKey=MFFMDFFZMYYVKS-SECBINFHSA-N,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F,"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/p+2/t9-/m1/s1",FC(C1=NN=C(C([H])([H])N2C(C([H])([H])[C@@]([H])(C([H])([H])c3c([H])c(c(c([H])c3F)F)F)[N+]([H])([H])[H])=O)[N+]1([H])C([H])([H])C2([H])[H])(F)F,-6.01567,0.876934,0.261542,FALSE
989,Bupropion,DB01156,approved,"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",InChIKey=SNPPWIUOZRMYNY-UHFFFAOYSA-N,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1,"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/p+1/t9-/m1/s1",Clc(c([H])c([H])c([H])c1C([C@@]([H])(C([H])([H])[H])[N+]([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])=O)c1[H],-6.05376,0.874975,0.260957,FALSE
713,Ranitidine,DB00863,approved,"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/b13-9+",InChIKey=VMXUWOKSQNHOCA-UKTHLTGXSA-N,CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O,"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/p+3/b13-9+",S(C([H])([H])C([H])([H])[N+]([H])([H])\C(=C([H])\[N+](=O)[O-])\[N+]([H])([H])C([H])([H])[H])C([H])([H])c(c([H])c([H])c1C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])[H])o1,-6.07124,0.874076,0.260689,FALSE
558,Methazolamide,DB00703,approved,"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-",InChIKey=FLOSMHQXBMRNHR-DAXSKMNVSA-N,CN1N=C(S\C1=N/C(C)=O)S(N)(=O)=O,"InChI=1S/C5H7N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H-,6,11,12)/q-1/p+1/b7-4-",S(C1=NN(C([H])([H])[H])C(=[N+]([H])C(C([H])([H])[H])=O)S1)([N-][H])(=O)=O,-6.07157,0.874059,0.260684,FALSE
689,Progabide,DB00837,approved; investigational,"InChI=1S/C17H16ClFN2O2/c18-12-5-3-11(4-6-12)17(21-9-1-2-16(20)23)14-10-13(19)7-8-15(14)22/h3-8,10,21H,1-2,9H2,(H2,20,23)/b17-14+",InChIKey=DWEQWXSKOHHBNT-SAPNQHFASA-N,NC(=O)CCCN\C(C1=CC=C(Cl)C=C1)=C1/C=C(F)C=CC1=O,"InChI=1S/C17H16ClFN2O2/c18-12-5-3-11(4-6-12)17(21-9-1-2-16(20)23)14-10-13(19)7-8-15(14)22/h3-8,10,21H,1-2,9H2,(H2,20,23)/p+1/b17-14+",Clc(c([H])c([H])c1\C(=C(/C2=O)\C([H])=C(C([H])=C2[H])F)\[N+]([H])([H])C([H])([H])C([H])([H])C([H])([H])C(N([H])[H])=O)c([H])c1[H],-6.07886,0.873684,0.260572,FALSE
111,Guanadrel,DB00226,approved,"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)",InChIKey=HPBNRIOWIXYZFK-UHFFFAOYSA-N,NC(N)=NCC1COC2(CCCCC2)O1,"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)/t8-/m1/s1",O1[C@]([H])(C([H])([H])N([H])C(N([H])[H])=N[H])C([H])([H])OC12C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H],-6.09174,0.873021,0.260375,FALSE
877,Selegiline,DB01037,approved; investigational,"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",InChIKey=MEZLKOACVSPNER-UHFFFAOYSA-N,CC(CC1=CC=CC=C1)N(C)CC#C,"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/p+1/t12-/m1/s1",c1([H])c(C([H])([H])[C@]([H])([N@@+]([H])(C([H])([H])C#C[H])C([H])([H])[H])C([H])([H])[H])c([H])c([H])c([H])c1[H],-6.09671,0.872765,0.260298,FALSE
1330,Avanafil,DB06237,approved,"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/s
1",InChIKey=WEAJZXNPAWBCOA-INIZCTEOSA-N,COC1=C(Cl)C=C(CNC2=C(C=NC(=N2)N2CCC[C@H]2CO)C(=O)NCC2=NC=CC=N2)C=C1,"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/s
1",c1([H])c([H])nc(C([H])([H])N([H])C(=O)c2c([H])nc(N3[C@]([H])(C([H])([H])O[H])C([H])([H])C([H])([H])C3([H])[H])nc2N([H])C([H])([H])c4c([H])c([H])c(OC([H])([H])[H])c(Cl)c4[H])nc1[H],-6.11027,0.872068,0.260091,FALSE
368,Cimetidine,DB00501,approved,"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)",InChIKey=AQIXAKUUQRKLND-UHFFFAOYSA-N,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,"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)",S(C([H])([H])C([H])([H])N([H])\C(=N\C([H])([H])[H])\N([H])C#N)C([H])([H])c(c1C([H])([H])[H])n([H])c([H])n1,-6.12726,0.871194,0.25983,FALSE
413,Pentostatin,DB00552,approved; investigational,"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",InChIKey=FPVKHBSQESCIEP-JQCXWYLXSA-N,OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CNC[C@H]2O,"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)/p+2/t6-,7+,8+,9+/m0/s1",[C@]1([H])(n(c(N=C([H])[N+]([H])([H])C([H])([H])[C@@]2([H])O[H])c23)c([H])[n+]3[H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])C1([H])[H],-6.13841,0.870621,0.259659,FALSE
862,Trichlormethiazide,DB01021,approved,"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)",InChIKey=LMJSLTNSBFUCMU-UHFFFAOYSA-N,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl,"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)/t8-/m1/s1",ClC([H])([C@]([H])(N([H])c(c([H])c(c(c1[H])S(N([H])[H])(=O)=O)Cl)c1S2(=O)=O)N2[H])Cl,-6.14011,0.870534,0.259633,FALSE
297,Hyoscyamine,DB00424,approved,"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",InChIKey=RKUNBYITZUJHSG-FXUDXRNXSA-N,CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)C1=CC=CC=C1,"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/p+1/t13-,14+,15+,16-/m1/s1",O(C(=O)[C@]([H])(C([H])([H])O[H])c1c([H])c([H])c([H])c([H])c1[H])[C@@]([H])(C([H])([H])[C@]([H])([N@+]([H])(C([H])([H])[H])[C@@]23[H])C([H])([H])C2([H])[H])C3([H])[H],-6.17148,0.868921,0.259152,FALSE
432,Atropine,DB00572,approved,"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?",InChIKey=RKUNBYITZUJHSG-SPUOUPEWSA-N,CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1,"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/p+1/t13-,14+,15+,16-/m1/s1",O(C(=O)[C@]([H])(C([H])([H])O[H])c1c([H])c([H])c([H])c([H])c1[H])[C@@]([H])(C([H])([H])[C@]([H])([N@+]([H])(C([H])([H])[H])[C@@]23[H])C([H])([H])C2([H])[H])C3([H])[H],-6.17148,0.868921,0.259152,FALSE
1016,Fluoxymesterone,DB01185,approved; illicit,"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",InChIKey=YLRFCQOZQXIBAB-RBZZARIASA-N,[H][C@@]12CC[C@](C)(O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C,"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","F[C@@]([C@]([H])(C1([H])[H])O[H])([C@]2(C([H])([H])[H])C(=C([H])C(C([H])([H])C2([H])[H])=O)C([H])([H])C3([H])[H])[C@]3([H])[C@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])O[H])[C@]14C([H])([H])[H
]",-6.18231,0.868365,0.258986,FALSE
438,Mazindol,DB00579,approved,"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",InChIKey=ZPXSCAKFGYXMGA-UHFFFAOYSA-N,OC1(N2CCN=C2C2=CC=CC=C12)C1=CC=C(Cl)C=C1,"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/t16-/m0/s1",Clc(c([H])c([H])c1[C@@]2(c3c(c([H])c([H])c([H])c3[H])C(=NC([H])([H])C4([H])[H])N24)O[H])c([H])c1[H],-6.18522,0.868215,0.258941,FALSE
103,Moxifloxacin,DB00218,approved; investigational,"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",InChIKey=FABPRXSRWADJSP-MEDUHNTESA-N,[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O,"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",Fc(c([H])c(C(C(C(=O)[O-])=C([H])N1C2([H])C([H])([H])C2([H])[H])=O)c1c3OC([H])([H])[H])c3N4C([H])([H])[C@]5([H])[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])[N+]5([H])[H])C4([H])[H],-6.18587,0.868181,0.258931,FALSE
688,Loperamide,DB00836,approved,"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",InChIKey=RDOIQAHITMMDAJ-UHFFFAOYSA-N,CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1,"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/p+1","Clc(c([H])c([H])c1[C@](C([H])([H])C([H])([H])[N@+]2([H])C([H])([H])C([H])([H])C(C(N(C([H])([H])[H])C([H])([H])[H])=O)(c3c([H])c([H])c([H])c([H])c3[H])c4c([H])c([H])c([H])c([H])c4[H])(C([H])([H])C2([H]
)[H])O[H])c([H])c1[H]",-6.2108,0.8669,0.258549,FALSE
479,Oxandrolone,DB00621,approved; investigational,"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",InChIKey=QSLJIVKCVHQPLV-PEMPUTJUSA-N,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)OC[C@]12C,"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","O([H])[C@@](C([H])([H])[H])(C([H])([H])C1([H])[H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]([H])([C@@](C([H])([H])[H])(C2([H])[H])[C@]([H])(C([H])([H])C(=O)O2)C([H])([H])C3([H])[H])[C@@]34[H])[
C@@]14[H]",-6.21114,0.866883,0.258544,FALSE
631,Nalidixic Acid,DB00779,approved,"InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)",InChIKey=MHWLWQUZZRMNGJ-UHFFFAOYSA-N,CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2,"InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)/p-1",O=C(C(C(=O)[O-])=C([H])N1C([H])([H])C([H])([H])[H])c(c([H])c([H])c(C([H])([H])[H])n2)c12,-6.26919,0.8639,0.257654,FALSE
562,Sufentanil,DB00708,approved; investigational,"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",InChIKey=GGCSSNBKKAUURC-UHFFFAOYSA-N,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1,"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/p+1",s1c([H])c([H])c([H])c1C([H])([H])C([H])([H])[N@@+]2([H])C([H])([H])C([H])([H])[C@@](C([H])([H])OC([H])([H])[H])(C([H])([H])C2([H])[H])N(C(C([H])([H])C([H])([H])[H])=O)c3c([H])c([H])c([H])c([H])c3[H],-6.27638,0.86353,0.257544,FALSE
459,Linezolid,DB00601,approved; investigational,"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",InChIKey=TYZROVQLWOKYKF-ZDUSSCGKSA-N,CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(C=C1)N1CCOCC1,"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",Fc(c1[H])c(c([H])c([H])c1N(C(=O)O2)C([H])([H])[C@]2([H])C([H])([H])N([H])C(C([H])([H])[H])=O)N(C([H])([H])C([H])([H])O3)C([H])([H])C3([H])[H],-6.28925,0.862869,0.257347,FALSE
612,Clopidogrel,DB00758,approved; nutraceutical,"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",InChIKey=GKTWGGQPFAXNFI-HNNXBMFYSA-N,[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl,"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",Clc1c([H])c([H])c([H])c([H])c1[C@@]([H])(C(OC([H])([H])[H])=O)N2C([H])([H])c(c([H])c([H])s3)c3C([H])([H])C2([H])[H],-6.31397,0.861599,0.256968,FALSE
1194,Ethylmorphine,DB01466,approved; illicit,"InChI=1S/C19H23NO3/c1-3-22-15-7-4-11-10-13-12-5-6-14(21)18-19(12,8-9-20(13)2)16(11)17(15)23-18/h4-7,12-14,18,21H,3,8-10H2,1-2H3/t12-,13+,14-,18-,19-/m0/s1",InChIKey=OGDVEMNWJVYAJL-LEPYJNQMSA-N,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,"InChI=1S/C19H23NO3/c1-3-22-15-7-4-11-10-13-12-5-6-14(21)18-19(12,8-9-20(13)2)16(11)17(15)23-18/h4-7,12-14,18,21H,3,8-10H2,1-2H3/p+1/t12-,13+,14-,18-,19-/m0/s1",O1c(c(c([H])c2[H])OC([H])([H])C([H])([H])[H])c(c2C3([H])[H])[C@@](C([H])([H])C([H])([H])[N@@+]4([H])C([H])([H])[H])([C@]1([H])[C@]([H])(C([H])=C5[H])O[H])[C@]5([H])[C@@]34[H],-6.32036,0.861271,0.25687,FALSE
8,L-Histidine,DB00117,approved; nutraceutical,"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",InChIKey=HNDVDQJCIGZPNO-YFKPBYRVSA-N,N[C@@H](CC1=CN=CN1)C(O)=O,"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",[O-]C([C@]([H])(C([H])([H])c1c([H])n([H])c([H])n1)[N+]([H])([H])[H])=O,-6.32364,0.861103,0.25682,FALSE
1320,Alogliptin,DB06203,approved,"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",InChIKey=ZSBOMTDTBDDKMP-OAHLLOKOSA-N,CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(CC2=C(C=CC=C2)C#N)C1=O,"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/p+2/t15-/m1/s1",c1([H])c(C#N)c(C([H])([H])N2C([N@@+]3([H])C([H])([H])[C@]([H])([N+]([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H])=C([H])C(=O)N(C([H])([H])[H])C2=O)c([H])c([H])c1[H],-6.32909,0.860822,0.256737,FALSE
546,Flurazepam,DB00690,approved; illicit,"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",InChIKey=SAADBVWGJQAEFS-UHFFFAOYSA-N,CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,"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/p+1",Clc(c([H])c1[H])c([H])c(C(c2c([H])c([H])c([H])c([H])c2F)=NC([H])([H])C(N3C([H])([H])C([H])([H])[N+]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])=O)c13,-6.33385,0.860578,0.256664,FALSE
778,Maprotiline,DB00934,approved,"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",InChIKey=QSLMDECMDJKHMQ-UHFFFAOYSA-N,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21,"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/p+1/t15-,20+",[N+]([H])([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])C([H])([H])[C@@]([H])(c(c([H])c([H])c([H])c3[H])c13)c(c([H])c([H])c([H])c4[H])c24,-6.3339,0.860576,0.256663,FALSE
781,Diethylpropion,DB00937,approved; illicit,"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",InChIKey=XXEPPPIWZFICOJ-UHFFFAOYSA-N,CCN(CC)C(C)C(=O)C1=CC=CC=C1,"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/p+1/t11-/m0/s1",O=C(c1c([H])c([H])c([H])c([H])c1[H])[C@]([H])(C([H])([H])[H])[N+]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],-6.33588,0.860474,0.256633,FALSE
154,Isradipine,DB00270,approved,"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",InChIKey=HMJIYCCIJYRONP-UHFFFAOYSA-N,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,"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/h6-9,16,23H,1-5H3/b18-14+/t16-/m0/s1",O(C([H])(C([H])([H])[H])C([H])([H])[H])C(C(=C1C([H])([H])[H])[C@@]([H])(c2c([H])c([H])c([H])c(c2n3)no3)\C(=C(/O[H])\OC([H])([H])[H])\C(C([H])([H])[H])=N1)=O,-6.38175,0.858119,0.25593,FALSE
901,Isoprenaline,DB01064,approved,"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",InChIKey=JWZZKOKVBUJMES-UHFFFAOYSA-N,CC(C)NCC(O)C1=CC(O)=C(O)C=C1,"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/t11-/m0/s1",O([H])[C@]([H])(c1c([H])c([H])c(c(c1[H])O[H])[O-])C([H])([H])[N+]([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],-6.39003,0.857694,0.255803,FALSE
1349,Dalfampridine,DB06637,approved,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",InChIKey=NUKYPUAOHBNCPY-UHFFFAOYSA-N,NC1=CC=NC=C1,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)/p+1",c1([H])c(N([H])[H])c([H])c([H])[n+]([H])c1[H],-6.40466,0.856942,0.255579,FALSE
826,Nandrolone phenpropionate,DB00984,approved; illicit,"InChI=1S/C27H34O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h2-6,17,21-25H,7-16H2,1H3/t21-,22+,23+,24-,25-,27-/m0/s1",InChIKey=UBWXUGDQUBIEIZ-QNTYDACNSA-N,[H][C@@]12CC[C@H](OC(=O)CCC3=CC=CC=C3)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H],"InChI=1S/C27H34O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h2-6,17,21-25H,7-16H2,1H3/t21-,22+,23+,24-,25-,27-/m0/s1","O(C(C([H])([H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])=O)[C@@]([H])(C([H])([H])C2([H])[H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]([H])([C@]3([H])C(=C([H])C(C([H])([H])C3([H])[H])=O)C([H])
([H])C4([H])[H])[C@@]45[H])[C@@]25[H]",-6.41966,0.856173,0.25535,FALSE
1172,Acenocoumarol,DB01418,approved,"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",InChIKey=VABCILAOYCMVPS-UHFFFAOYSA-N,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O,"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/p-1/t15-/m0/s1",c1([H])c([H])c(OC(=O)C([C@@]([H])(C([H])([H])C(=O)C([H])([H])[H])c2c([H])c([H])c([N+](=O)[O-])c([H])c2[H])=C3[O-])c3c([H])c1[H],-6.43044,0.855619,0.255185,FALSE
615,Irinotecan,DB00762,approved; investigational,"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",InChIKey=UWKQSNNFCGGAFS-XIFFEERXSA-N,CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=C1C=C(OC(=O)N1CCC(CC1)N1CCCCC1)C=C2,"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/p+2/t33-/m0/s1","O(c(c([H])c([H])c(c1c(C([H])([H])C([H])([H])[H])c(c2C(=C([H])C(=C(C3([H])[H])C4=O)[C@](C(=O)O3)(C([H])([H])C([H])([H])[H])O[H])N45)C5([H])[H])[n+]2[H])c1[H])C(N6C([H])([H])C([H])([H])C([H])(C([H])([H]
)C6([H])[H])[N+]7([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C7([H])[H])=O",-6.43648,0.855309,0.255092,FALSE
1414,Nandrolone decanoate,DB08804,approved; illicit,"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",InChIKey=JKWKMORAXJQQSR-MOPIKTETSA-N,CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C,"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","O(C(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=O)[C@@]([H])(C([H])([H])C1([H])[H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]([H])([C@
]2([H])C(=C([H])C(C([H])([H])C2([H])[H])=O)C([H])([H])C3([H])[H])[C@@]34[H])[C@@]14[H]",-6.44192,0.85503,0.255009,FALSE
292,Miglustat,DB00419,approved,"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",InChIKey=UQRORFVVSGFNRO-UTINFBMNSA-N,CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,"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/p+1/t7-,8+,9-,10-/m1/s1",O([H])[C@@]([H])([C@@]([H])([C@]([H])(C([H])([H])[N@@+]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])O[H])O[H])[C@@]1([H])C([H])([H])O[H],-6.45077,0.854576,0.254874,FALSE
1413,Tymazoline,DB08803,approved,"InChI=1S/C14H20N2O/c1-10(2)12-5-4-11(3)8-13(12)17-9-14-15-6-7-16-14/h4-5,8,10H,6-7,9H2,1-3H3,(H,15,16)",InChIKey=QRORCRWSRPKEHR-UHFFFAOYSA-N,CC(C)C1=C(OCC2=NCCN2)C=C(C)C=C1,"InChI=1S/C14H20N2O/c1-10(2)12-5-4-11(3)8-13(12)17-9-14-15-6-7-16-14/h4-5,8,10H,6-7,9H2,1-3H3,(H,15,16)",O(C([H])([H])C(N([H])C([H])([H])C1([H])[H])=N1)c2c([H])c(C([H])([H])[H])c([H])c([H])c2C([H])(C([H])([H])[H])C([H])([H])[H],-6.46808,0.853688,0.254609,FALSE
1065,Aripiprazole,DB01238,approved; investigational,"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)",InChIKey=CEUORZQYGODEFX-UHFFFAOYSA-N,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,"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)/p+1",Clc1c(c([H])c([H])c([H])c1N(C([H])([H])C([H])([H])[N+]2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])Oc(c([H])c3[H])c([H])c4c3C([H])([H])C([H])([H])C(N4[H])=O)C([H])([H])C2([H])[H])Cl,-6.47543,0.853311,0.254496,FALSE
1052,Ketamine,DB01221,approved,"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",InChIKey=YQEZLKZALYSWHR-UHFFFAOYSA-N,CNC1(CCCCC1=O)C1=CC=CC=C1Cl,"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/p+1/t13-/m1/s1",Clc1c([H])c([H])c([H])c([H])c1[C@]2(C(C([H])([H])C([H])([H])C([H])([H])C2([H])[H])=O)[N+]([H])([H])C([H])([H])[H],-6.48556,0.852791,0.254341,FALSE
1100,Glisoxepide,DB01289,approved,"InChI=1S/C20H27N5O5S/c1-15-14-18(23-30-15)19(26)21-11-10-16-6-8-17(9-7-16)31(28,29)24-20(27)22-25-12-4-2-3-5-13-25/h6-9,14H,2-5,10-13H2,1H3,(H,21,26)(H2,22,24,27)",InChIKey=ZKUDBRCEOBOWLF-UHFFFAOYSA-N,CC1=CC(=NO1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1,"InChI=1S/C20H27N5O5S/c1-15-14-18(23-30-15)19(26)21-11-10-16-6-8-17(9-7-16)31(28,29)24-20(27)22-25-12-4-2-3-5-13-25/h6-9,14H,2-5,10-13H2,1H3,(H3,21,22,24,26,27)/p-2",S(c1c([H])c([H])c(c([H])c1[H])C([H])([H])C([H])([H])N([H])C(c(c([H])c(C([H])([H])[H])o2)n2)=O)([N-]C([N-]N3C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])=O)(=O)=O,-6.49349,0.852384,0.25422,FALSE
691,Tolazamide,DB00839,approved,"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)",InChIKey=OUDSBRTVNLOZBN-UHFFFAOYSA-N,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1,"InChI=1S/C14H20N3O3S/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,(H-,15,16,18)/q-1/p-1",S(c1c([H])c([H])c(C([H])([H])[H])c([H])c1[H])([N-]C([N-]N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])=O)(=O)=O,-6.53031,0.850495,0.253657,FALSE
1355,Dabigatran etexilate,DB06695,approved,"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,4-7,10,18,20-21,2
3H2,1-3H3,(H2,35,39,44)",InChIKey=KSGXQBZTULBEEQ-UHFFFAOYSA-N,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1,"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,4-7,10,18,20-21,2
3H2,1-3H3,(H2,35,39,44)","C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])OC(\N=C(/N([H])[H])\c1c([H])c([H])c(N([H])C([H])([H])c2n(C([H])([H])[H])c3c(c([H])c(C(N(c4nc([H])c([H])c([H])c4[H])C([H])([H])C([
H])([H])C(OC([H])([H])C([H])([H])[H])=O)=O)c([H])c3[H])n2)c([H])c1[H])=O",-6.55148,0.84941,0.253333,FALSE
106,Isoetarine,DB00221,approved,"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",InChIKey=HUYWAWARQUIQLE-UHFFFAOYSA-N,CCC(NC(C)C)C(O)C1=CC(O)=C(O)C=C1,"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/p+1/t10-,13+/m0/s1",O([H])[C@]([H])(c1c([H])c([H])c(c(c1[H])O[H])O[H])[C@]([H])(C([H])([H])C([H])([H])[H])[N+]([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],-6.5603,0.848958,0.253198,FALSE
725,Flupentixol,DB00875,approved; withdrawn,"InChI=1S/C23H27F3N2OS/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/h1-2,4-8,16,20,22,29H,3,9-15H2/b18-5-",InChIKey=DTTVNHWDONBIKE-DVZOWYKESA-N,[H]C(CCN1CCN(CCO)CC1)=C1C2C=C(C=CC2SC2=C1C=CC=C2)C(F)(F)F,"InChI=1S/C23H27F3N2OS/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/h1-2,4-8,16,20,22,29H,3,9-15H2/p+1/b18-5-/t20-,22-/m0/s1",c1(\C(=C([H])\C([H])([H])C([H])([H])N2C([H])([H])C([H])([H])[N+]([H])(C([H])([H])C([H])([H])O[H])C([H])([H])C2([H])[H])\[C@@]3([H])[C@]([H])(C([H])=C([H])C(C(F)(F)F)=C3[H])S4)c4c([H])c([H])c([H])c1[H],-6.57218,0.848349,0.253016,FALSE
1328,Lacosamide,DB06218,approved,"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",InChIKey=VPPJLAIAVCUEMN-GFCCVEGCSA-N,COC[C@@H](NC(C)=O)C(=O)NCC1=CC=CC=C1,"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",c1([H])c([H])c([H])c([H])c([H])c1C([H])([H])N([H])C([C@]([H])(N([H])C(C([H])([H])[H])=O)C([H])([H])OC([H])([H])[H])=O,-6.5888,0.847497,0.252762,FALSE
1115,Quinethazone,DB01325,approved,"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)",InChIKey=AGMMTXLNIQSRCG-UHFFFAOYSA-N,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O,"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)/t9-/m1/s1",Clc(c1[H])c(c([H])c(C(N([H])[C@]2([H])C([H])([H])C([H])([H])[H])=O)c1N2[H])S(N([H])[H])(=O)=O,-6.5944,0.84721,0.252677,FALSE
387,Metolazone,DB00524,approved,"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)",InChIKey=AQCHWTWZEMGIFD-UHFFFAOYSA-N,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O,"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)/t10-/m0/s1",Clc(c(c([H])c(C(N1c2c([H])c([H])c([H])c([H])c2C([H])([H])[H])=O)c3N([H])[C@]1([H])C([H])([H])[H])S(N([H])[H])(=O)=O)c3[H],-6.59977,0.846934,0.252594,FALSE
1318,Icatibant,DB06196,approved,"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",InChIKey=QURWXBZNHXJZBE-MCDGZUPGSA-N,"[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O
)=O","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)/p+3/t33-,35+,37+,38-,39-,40-,41-,42-,43+,44-,45-,46+/m0/s1","s1c([H])c([H])c([H])c1C([H])([H])[C@@]([H])(C(N([H])[C@@]([H])(C([H])([H])O[H])C(N2C([H])([H])c(c([H])c([H])c([H])c3[H])c3C([H])([H])[C@]2([H])C(N4[C@]([H])(C(N([H])[C@]([H])(C(=O)[O-])C([H])([H])C([H
])([H])C([H])([H])[N+]([H])=C(N([H])[H])N([H])[H])=O)C([H])([H])[C@@]5([H])[C@]4([H])C([H])([H])C([H])([H])C([H])([H])C5([H])[H])=O)=O)=O)N([H])C(C([H])([H])N([H])C([C@]6([H])C([H])([H])[C@]([H])(C([H
])([H])N6C([C@@]7([H])C([H])([H])C([H])([H])C([H])([H])N7C([C@]([H])(C([H])([H])C([H])([H])C([H])([H])[N+]([H])=C(N([H])[H])N([H])[H])N([H])C([C@@]([H])(C([H])([H])C([H])([H])C([H])([H])[N+]([H])=C(N(
[H])[H])N([H])[H])[N+]([H])([H])[H])=O)=O)=O)O[H])=O)=O",-6.61341,0.846235,0.252386,FALSE
226,Trimethadione,DB00347,approved,InChI=1S/C6H9NO3/c1-6(2)4(8)7(3)5(9)10-6/h1-3H3,InChIKey=IRYJRGCIQBGHIV-UHFFFAOYSA-N,CN1C(=O)OC(C)(C)C1=O,InChI=1S/C6H9NO3/c1-6(2)4(8)7(3)5(9)10-6/h1-3H3,O1C(N(C([H])([H])[H])C(C1(C([H])([H])[H])C([H])([H])[H])=O)=O,-6.61619,0.846093,0.252343,FALSE
136,Terconazole,DB00251,approved,"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",InChIKey=BLSQLHNBWJLIBQ-OZXSUGGESA-N,CC(C)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,"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/p+1/t23-,26-/m0/s1","Clc1c([H])c(c([H])c([H])c1[C@@]2(C([H])([H])n3c([H])nc([H])n3)OC([H])([H])[C@]([H])(C([H])([H])Oc(c([H])c([H])c4N(C([H])([H])C([H])([H])[N+]5([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C5([H]
)[H])c([H])c4[H])O2)Cl",-6.63462,0.845148,0.252062,FALSE
340,Hexylcaine,DB00473,approved; withdrawn,"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",InChIKey=DKLKMKYDWHYZTD-UHFFFAOYSA-N,CC(CNC1CCCCC1)OC(=O)C1=CC=CC=C1,"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/p+1/t13-/m1/s1",O(C(c1c([H])c([H])c([H])c([H])c1[H])=O)[C@]([H])(C([H])([H])[H])C([H])([H])[N+]([H])([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H],-6.63748,0.845001,0.252018,FALSE
999,Procarbazine,DB01168,approved,"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)",InChIKey=CPTBDICYNRMXFX-UHFFFAOYSA-N,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,"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)",O=C(c(c([H])c([H])c1C([H])([H])N([H])N([H])C([H])([H])[H])c([H])c1[H])N([H])C([H])(C([H])([H])[H])C([H])([H])[H],-6.63771,0.84499,0.252014,FALSE
467,Ethionamide,DB00609,approved,"InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)",InChIKey=AEOCXXJPGCBFJA-UHFFFAOYSA-N,CCC1=NC=CC(=C1)C(N)=S,"InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)",S=C(c(c([H])c([H])n1)c([H])c1C([H])([H])C([H])([H])[H])N([H])[H],-6.63844,0.844952,0.252003,FALSE
211,Ethambutol,DB00330,approved,"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",InChIKey=AEUTYOVWOVBAKS-UWVGGRQHSA-N,CC[C@@H](CO)NCCN[C@@H](CC)CO,"InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/p+1/t9-,10-/m0/s1",N([H])(C([H])([H])C([H])([H])[N+]([H])([H])[C@@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])O[H])[C@@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])O[H],-6.64885,0.844419,0.251844,FALSE
60,Adenine,DB00173,approved; nutraceutical,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",InChIKey=GFFGJBXGBJISGV-UHFFFAOYSA-N,NC1=C2NC=NC2=NC=N1,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",n1c([H])n([H])c2c1c(N([H])[H])nc([H])n2,-6.65833,0.843933,0.251699,FALSE
595,Hydrocortisone,DB00741,approved,"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",InChIKey=JYGXADMDTFJGBT-VWUMJDOOSA-N,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,"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","O([H])[C@]1(C(C([H])([H])O[H])=O)C([H])([H])C([H])([H])[C@@]([H])([C@@]2([H])[C@]([H])([C@]([H])(C3([H])[H])O[H])[C@]4(C([H])([H])[H])C(=C([H])C(C([H])([H])C4([H])[H])=O)C([H])([H])C2([H])[H])[C@@]13C
([H])([H])[H]",-6.69666,0.84197,0.251114,FALSE
902,Melatonin,DB01065,approved; nutraceutical,"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)",InChIKey=DRLFMBDRBRZALE-UHFFFAOYSA-N,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1,"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)",O(C([H])([H])[H])c(c([H])c([H])c1c2c(c([H])n1[H])C([H])([H])C([H])([H])N([H])C(C([H])([H])[H])=O)c2[H],-6.71272,0.841147,0.250868,FALSE
762,Metronidazole,DB00916,approved,"InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3",InChIKey=VAOCPAMSLUNLGC-UHFFFAOYSA-N,CC1=NC=C(N1CCO)[N+]([O-])=O,"InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3",O([H])C([H])([H])C([H])([H])n1c(c([H])nc1C([H])([H])[H])[N+](=O)[O-],-6.71369,0.841097,0.250854,FALSE
660,Tropicamide,DB00809,approved,"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",InChIKey=BGDKAVGWHJFAGW-UHFFFAOYSA-N,CCN(CC1=CC=NC=C1)C(=O)C(CO)C1=CC=CC=C1,"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/t16-/m1/s1",O=C([C@]([H])(C([H])([H])O[H])c1c([H])c([H])c([H])c([H])c1[H])N(C([H])([H])C([H])([H])[H])C([H])([H])c(c([H])c([H])n2)c([H])c2[H],-6.72797,0.840366,0.250636,FALSE
1159,Neostigmine,DB01400,approved,"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",InChIKey=ALWKGYPQUAPLQC-UHFFFAOYSA-N,CN(C)C(=O)OC1=CC(=CC=C1)[N+](C)(C)C,"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",c1(OC(=O)N(C([H])([H])[H])C([H])([H])[H])c([H])c([H])c([H])c([N+](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c1[H],-6.7647,0.838486,0.250075,FALSE
658,Proparacaine,DB00807,approved,"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",InChIKey=KCLANYCVBBTKTO-UHFFFAOYSA-N,CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC,"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/p+1",O(C(c1c([H])c([H])c(c(c1[H])N([H])[H])OC([H])([H])C([H])([H])C([H])([H])[H])=O)C([H])([H])C([H])([H])[N+]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],-6.77133,0.838146,0.249973,FALSE
655,Dicyclomine,DB00804,approved,"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",InChIKey=CURUTKGFNZGFSE-UHFFFAOYSA-N,CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1,"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/p+1","O(C([H])([H])C([H])([H])[N+]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C(C1(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2(
[H])[H])=O",-6.83586,0.834844,0.248989,FALSE
520,Sulfametopyrazine,DB00664,approved; withdrawn,"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)",InChIKey=KXRZBTAEDBELFD-UHFFFAOYSA-N,COC1=NC=CN=C1NS(=O)(=O)C1=CC=C(N)C=C1,"InChI=1S/C11H11N4O3S/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/q-1",S(c1c([H])c([H])c(c([H])c1[H])N([H])[H])([N-]c2c(nc([H])c([H])n2)OC([H])([H])[H])(=O)=O,-6.83685,0.834793,0.248973,FALSE
107,Glimepiride,DB00222,approved,"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)",InChIKey=WIGIZIANZCJQQY-UHFFFAOYSA-N,CCC1=C(C)CN(C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC2CCC(C)CC2)C1=O,"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,(H3,25,26,27,30,31)/p-1/t16-,19-","S(c1c([H])c([H])c(c([H])c1[H])C([H])([H])C([H])([H])N([H])C(N2C(C(C([H])([H])C([H])([H])[H])=C(C([H])([H])[H])C2([H])[H])=O)=O)([N-]C(N([H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3([H])C([H])([H])[H])C(
[H])([H])C3([H])[H])=O)(=O)=O",-6.83903,0.834682,0.24894,FALSE
921,Benzocaine,DB01086,approved,"InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3",InChIKey=BLFLLBZGZJTVJG-UHFFFAOYSA-N,CCOC(=O)C1=CC=C(N)C=C1,"InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3",O(C([H])([H])C([H])([H])[H])C(c1c([H])c([H])c(c([H])c1[H])N([H])[H])=O,-6.84512,0.83437,0.248847,FALSE
659,Indapamide,DB00808,approved,"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)",InChIKey=NDDAHWYSQHTHNT-UHFFFAOYSA-N,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O,"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,(H3,18,19,21,22,23)/p-1/t10-/m0/s1",Clc(c([H])c([H])c1C([N-]N2c(c([H])c([H])c([H])c3[H])c3C([H])([H])[C@]2([H])C([H])([H])[H])=O)c(c1[H])S(N([H])[H])(=O)=O,-6.91199,0.830951,0.247827,FALSE
837,Gabapentin,DB00996,approved; investigational,"InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)",InChIKey=UGJMXCAKCUNAIE-UHFFFAOYSA-N,NCC1(CC(O)=O)CCCCC1,"InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)/p-1",[O-]C(C([H])([H])C1(C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])=O,-6.93997,0.829521,0.247401,FALSE
706,Chlorphenesin,DB00856,approved; withdrawn,"InChI=1S/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2",InChIKey=MXOAEAUPQDYUQM-UHFFFAOYSA-N,OCC(O)COC1=CC=C(Cl)C=C1,"InChI=1S/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2/t8-/m0/s1",Clc(c([H])c([H])c1OC([H])([H])[C@]([H])(C([H])([H])O[H])O[H])c([H])c1[H],-6.94851,0.829084,0.247271,FALSE
1288,Bepotastine,DB04890,approved,"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)",InChIKey=YWGDOWXRIALTES-UHFFFAOYSA-N,OC(=O)CCCN1CCC(CC1)OC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1,"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-/m1/s1",Clc(c([H])c([H])c1[C@]([H])(c2c([H])c([H])c([H])c([H])n2)O[C@]([H])(C([H])([H])C([H])([H])[N@@+]3([H])C([H])([H])C([H])([H])C([H])([H])C(=O)[O-])C([H])([H])C3([H])[H])c([H])c1[H],-6.9687,0.828052,0.246963,FALSE
425,Carbamazepine,DB00564,approved; investigational,"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)",InChIKey=FFGPTBGBLSHEPO-UHFFFAOYSA-N,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,"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)",O=C(N([H])[H])N1c2c(c([H])c([H])c([H])c2[H])C([H])=C([H])c(c([H])c([H])c([H])c3[H])c13,-6.97173,0.827898,0.246917,FALSE
526,Pirenzepine,DB00670,approved,"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)",InChIKey=RMHMFHUVIITRHF-UHFFFAOYSA-N,CN1CCN(CC(=O)N2C3=CC=CC=C3C(=O)NC3=C2N=CC=C3)CC1,"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)/p+1",O=C(C([H])([H])N1C([H])([H])C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])C1([H])[H])N2c3c(c([H])c([H])c([H])n3)N([H])C(c(c([H])c([H])c([H])c4[H])c24)=O,-6.97786,0.827585,0.246824,FALSE
819,Ethinyl Estradiol,DB00977,approved,"InChI=1/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+/s2",InChIKey=BFPYWIDHMRZLRN-RHKZOZTBNA-N,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,"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",O([H])[C@@]1(C#C[H])C([H])([H])C([H])([H])[C@@]([H])([C@@]2([C@@]([H])(c3c(c([H])c(c([H])c3[H])O[H])C([H])([H])C2([H])[H])C([H])([H])C4([H])[H])[H])[C@@]14C([H])([H])[H],-6.98042,0.827454,0.246784,FALSE
1314,Mianserin,DB06148,approved,"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",InChIKey=UEQUQVLFIPOEMF-UHFFFAOYSA-N,CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21,"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/p+1/t18-/m1/s1",N12[C@@]([H])(c3c(c([H])c([H])c([H])c3[H])C([H])([H])c(c([H])c([H])c([H])c4[H])c14)C([H])([H])[N@+]([H])(C([H])([H])[H])C([H])([H])C2([H])[H],-6.99275,0.826824,0.246597,FALSE
378,Dextromethorphan,DB00514,approved,"InChI=1/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+/s2",InChIKey=MKXZASYAUGDDCJ-HPAQEFICNA-N,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(OC)C=C2,"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/p+1/t15-,17+,18+/m0/s1",c1([H])c([H])c(OC([H])([H])[H])c([H])c([C@]2(C([H])([H])C([H])([H])[N@@+]3([H])C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C2([H])[H])[C@@]3([H])C4([H])[H])c14,-7.00129,0.826388,0.246466,FALSE
371,Levallorphan,DB00504,approved,"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",InChIKey=OZYUPQUCAUTOBP-QXAKKESOSA-N,[H][C@@]12CCCC[C@@]11CCN(CC=C)[C@@H]2CC2=C1C=C(O)C=C2,"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/p+1/t16-,18+,19+/m0/s1",[C@](C1([H])[H])(C2([H])[H])(c(c([H])c(c([H])c3[H])O[H])c3C4([H])[H])[C@@](C([H])([H])C([H])([H])C1([H])[H])([C@]4([H])[N@@+]([H])(C2([H])[H])C([H])([H])C([H])=C([H])[H])[H],-7.01115,0.825884,0.246316,FALSE
701,Dacarbazine,DB00851,approved; investigational,"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)",InChIKey=FDKXTQMXEQVLRF-UHFFFAOYSA-N,CN(C)N=NC1=C(N=CN1)C(N)=O,"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+",c1([H])nc(C(N([H])[H])=O)c(N=NN(C([H])([H])[H])C([H])([H])[H])n1[H],-7.03069,0.824886,0.246019,FALSE
966,Pioglitazone,DB01132,approved; investigational,"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)",InChIKey=HYAFETHFCAUJAY-UHFFFAOYSA-N,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,"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)/t17-/m0/s1",S1C(N([H])C([C@]1([H])C([H])([H])c2c([H])c([H])c(c([H])c2[H])OC([H])([H])C([H])([H])c3c([H])c([H])c(c([H])n3)C([H])([H])C([H])([H])[H])=O)=O,-7.05993,0.823393,0.245573,FALSE
724,Guaifenesin,DB00874,approved,"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",InChIKey=HSRJKNPTNIJEKV-UHFFFAOYSA-N,COC1=CC=CC=C1OCC(O)CO,"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/t8-/m1/s1",O(c1c([H])c([H])c([H])c([H])c1OC([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])O[H])O[H],-7.1078,0.82095,0.244845,FALSE
1099,Fenoterol,DB01288,approved,"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",InChIKey=LSLYOANBFKQKPT-UHFFFAOYSA-N,CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(O)=CC(O)=C1,"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/p+1/t11-,17+/m1/s1",O([H])[C@]([H])(c1c([H])c(c([H])c(c1[H])O[H])O[H])C([H])([H])[N+]([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])c2c([H])c([H])c(c([H])c2[H])O[H],-7.11992,0.820332,0.24466,FALSE
1404,Diloxanide,DB08792,approved,"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",InChIKey=BDYYDXJSHYEDGB-UHFFFAOYSA-N,CN(C(=O)C(Cl)Cl)C1=CC=C(OC(=O)C2=CC=CO2)C=C1,"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",ClC([H])(C(N(C([H])([H])[H])c1c([H])c([H])c(c([H])c1[H])OC(c2c([H])c([H])c([H])o2)=O)=O)Cl,-7.13595,0.819514,0.244416,FALSE
80,Tramadol,DB00193,approved; investigational,"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/t14-,16+/m1/s1",InChIKey=TVYLLZQTGLZFBW-ZBFHGGJFSA-N,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,"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/p+1/t14-,16+/m1/s1",O([H])[C@]1(c2c([H])c([H])c([H])c(c2[H])OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])[H],-7.15042,0.818776,0.244196,FALSE
253,Trihexyphenidyl,DB00376,approved,"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",InChIKey=HWHLPVGTWGOCJO-UHFFFAOYSA-N,OC(CCN1CCCCC1)(C1CCCCC1)C1=CC=CC=C1,"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/p+1/t20-/m1/s1",O([H])[C@@](c1c([H])c([H])c([H])c([H])c1[H])(C([H])([H])C([H])([H])[N+]2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C3([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H],-7.1626,0.818154,0.244011,FALSE
431,Propranolol,DB00571,approved; investigational,"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",InChIKey=AQHHHDLHHXJYJD-UHFFFAOYSA-N,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12,"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/p+1/t14-/m0/s1",O(c1c([H])c([H])c([H])c(c([H])c([H])c([H])c2[H])c12)C([H])([H])[C@]([H])(C([H])([H])[N+]([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])O[H],-7.201,0.816197,0.243427,FALSE
390,Cinchocaine,DB00527,approved,"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)",InChIKey=PUFQVTATUTYEAL-UHFFFAOYSA-N,CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC,"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)/p+1",O(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])c(c([H])c(C(N([H])C([H])([H])C([H])([H])[N+]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])=O)c1c2c([H])c([H])c([H])c1[H])n2,-7.20509,0.815988,0.243365,FALSE
628,Oxcarbazepine,DB00776,approved,"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)",InChIKey=CTRLABGOLIVAIY-UHFFFAOYSA-N,NC(=O)N1C2=CC=CC=C2CC(=O)C2=CC=CC=C12,"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)",O=C(c(c([H])c([H])c([H])c1[H])c1N2C(N([H])[H])=O)C([H])([H])c3c2c([H])c([H])c([H])c3[H],-7.21173,0.81565,0.243264,FALSE
606,Tranylcypromine,DB00752,approved,"InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8?,9-/m1/s1",InChIKey=AELCINSCMGFISI-YGPZHTELSA-N,N[C@@H]1CC1C1=CC=CC=C1,"InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/p+1/t8-,9-/m1/s1",[N+]([H])([H])([H])[C@]1([H])C([H])([H])[C@]1([H])c2c([H])c([H])c([H])c([H])c2[H],-7.31028,0.810629,0.241767,FALSE
224,Aminohippurate,DB00345,approved,"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)",InChIKey=HSMNQINEKMPTIC-UHFFFAOYSA-N,NC1=CC=C(C=C1)C(=O)NCC(O)=O,"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)/p-1",O=C(c1c([H])c([H])c(c([H])c1[H])N([H])[H])N([H])C([H])([H])C(=O)[O-],-7.32723,0.809766,0.241509,FALSE
468,Metaraminol,DB00610,approved; investigational,"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",InChIKey=WXFIGDLSSYIKKV-RCOVLWMOSA-N,C[C@H](N)[C@H](O)C1=CC(O)=CC=C1,"InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/p+1/t6-,9-/m0/s1",O([H])[C@]([H])(c1c([H])c([H])c([H])c(c1[H])O[H])[C@]([H])(C([H])([H])[H])[N+]([H])([H])[H],-7.33016,0.809617,0.241465,FALSE
99,Torasemide,DB00214,approved,"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)",InChIKey=NGBFQHCMQULJNZ-UHFFFAOYSA-N,CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC=CC(C)=C2)C=CN=C1,"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,(H3,17,18,19,20,21)",S(c(c1[H])c(c([H])c([H])[n+]1[H])N([H])c2c([H])c([H])c([H])c(C([H])([H])[H])c2[H])([N-]C(N([H])C([H])(C([H])([H])[H])C([H])([H])[H])=O)(=O)=O,-7.3442,0.808902,0.241252,FALSE
1004,Orphenadrine,DB01173,approved,"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",InChIKey=QVYRGXJJSLMXQH-UHFFFAOYSA-N,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C,"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/p+1/t18-/m1/s1",O(C([H])([H])C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(c1c([H])c([H])c([H])c([H])c1[H])c2c([H])c([H])c([H])c([H])c2C([H])([H])[H],-7.34671,0.808775,0.241213,FALSE
561,Tamsulosin,DB00706,approved; investigational,"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",InChIKey=DRHKJLXJIQTDTD-OAHLLOKOSA-N,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O,"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)/p+1/t15-/m1/s1",S(c(c(c([H])c([H])c1C([H])([H])[C@@]([H])(C([H])([H])[H])[N+]([H])([H])C([H])([H])C([H])([H])Oc2c([H])c([H])c([H])c([H])c2OC([H])([H])C([H])([H])[H])OC([H])([H])[H])c1[H])(N([H])[H])(=O)=O,-7.36798,0.807692,0.240891,FALSE
1026,Flecainide,DB01195,approved; withdrawn,"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)",InChIKey=DJBNUMBKLMJRSA-UHFFFAOYSA-N,FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1,"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)/p+1/t11-/m1/s1",FC(C([H])([H])Oc1c([H])c([H])c(c([H])c1C(N([H])C([H])([H])[C@@]2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+]2([H])[H])=O)OC([H])([H])C(F)(F)F)(F)F,-7.37204,0.807486,0.240829,FALSE
1002,Moclobemide,DB01171,approved,"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)",InChIKey=YHXISWVBGDMDLQ-UHFFFAOYSA-N,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,"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)",Clc(c([H])c([H])c1C(N([H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])O2)C([H])([H])C2([H])[H])=O)c([H])c1[H],-7.39534,0.8063,0.240476,FALSE
1298,Ezogabine,DB04953,approved,"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)",InChIKey=PCOBBVZJEWWZFR-UHFFFAOYSA-N,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1,"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)",Fc(c([H])c([H])c1C([H])([H])N([H])c2c([H])c([H])c(c(c2[H])N([H])[H])N([H])C(=O)OC([H])([H])C([H])([H])[H])c([H])c1[H],-7.39667,0.806233,0.240455,FALSE
621,Hydrocortamate,DB00769,approved,"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",InChIKey=FWFVLWGEFDIZMJ-FOMYWIRZSA-N,[H][C@@]12CC[C@](O)(C(=O)COC(=O)CN(CC)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,"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/p+1/t19-,20-,21-,24+,25-,26-,27-/m0/
s1","C1([H])([H])[C@@]2(C([H])([H])[H])C(C([H])([H])C([H])([H])[C@]3([H])[C@]2([H])[C@@]([H])(O[H])C([H])([H])[C@](C([H])([H])[H])([C@@](O[H])(C(C([H])([H])OC(C([H])([H])[N+]([H])(C([H])([H])C([H])([H])[H]
)C([H])([H])C([H])([H])[H])=O)=O)C([H])([H])C4([H])[H])[C@]34[H])=C([H])C(=O)C1([H])[H]",-7.39817,0.806156,0.240433,FALSE
825,Formoterol,DB00983,approved; investigational,"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)",InChIKey=BPZSYCZIITTYBL-UHFFFAOYSA-N,COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1,"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-/m0/s1",O([H])[C@]([H])(c1c([H])c([H])c(c(c1[H])N([H])C([H])=O)[O-])C([H])([H])[N+]([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])c2c([H])c([H])c(c([H])c2[H])OC([H])([H])[H],-7.40889,0.805611,0.24027,FALSE
1094,Arformoterol,DB01274,approved; investigational,"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",InChIKey=BPZSYCZIITTYBL-YJYMSZOUSA-N,COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1,"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",O([H])[C@]([H])(c1c([H])c([H])c(c(c1[H])N([H])C([H])=O)[O-])C([H])([H])[N+]([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])c2c([H])c([H])c(c([H])c2[H])OC([H])([H])[H],-7.40889,0.805611,0.24027,FALSE
1178,Aminophenazone,DB01424,approved; withdrawn,"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",InChIKey=RMMXTBMQSGEXHJ-UHFFFAOYSA-N,CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1,"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",O=C(C(=C(C([H])([H])[H])N1C([H])([H])[H])N(C([H])([H])[H])C([H])([H])[H])N1c2c([H])c([H])c([H])c([H])c2[H],-7.41578,0.805261,0.240165,FALSE
96,Midodrine,DB00211,approved,"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)",InChIKey=PTKSEFOSCHHMPD-UHFFFAOYSA-N,COC1=CC(C(O)CNC(=O)CN)=C(OC)C=C1,"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)/t10-/m0/s1",O([H])[C@@]([H])(C([H])([H])N([H])C(C([H])([H])N([H])[H])=O)c1c([H])c(c([H])c([H])c1OC([H])([H])[H])OC([H])([H])[H],-7.42464,0.80481,0.240031,FALSE
1367,Levonordefrin,DB06707,approved,"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",InChIKey=GEFQWZLICWMTKF-CDUCUWFYSA-N,C[C@H](N)[C@H](O)C1=CC(O)=C(O)C=C1,"InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3/p+1/t5-,9-/m0/s1",C([H])([H])([H])[C@]([H])([N+]([H])([H])[H])[C@]([H])(O[H])c1c([H])c([H])c(O[H])c(O[H])c1[H],-7.48345,0.801821,0.23914,FALSE
355,Altretamine,DB00488,approved,InChI=1S/C9H18N6/c1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6/h1-6H3,InChIKey=UUVWYPNAQBNQJQ-UHFFFAOYSA-N,CN(C)C1=NC(=NC(=N1)N(C)C)N(C)C,InChI=1S/C9H18N6/c1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6/h1-6H3/p+1,N(C([H])([H])[H])(C([H])([H])[H])c1nc(nc([n+]1[H])N(C([H])([H])[H])C([H])([H])[H])N(C([H])([H])[H])C([H])([H])[H],-7.50861,0.800543,0.238758,FALSE
786,Cycrimine,DB00942,approved,"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",InChIKey=SWRUZBWLEWHWRI-UHFFFAOYSA-N,OC(CCN1CCCCC1)(C1CCCC1)C1=CC=CC=C1,"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/p+1/t19-/m1/s1",O([H])[C@@](c1c([H])c([H])c([H])c([H])c1[H])(C([H])([H])C([H])([H])[N+]2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C3([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H],-7.55232,0.798323,0.238096,FALSE
1275,Debrisoquin,DB04840,approved,"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)",InChIKey=JWPGJSVJDAJRLW-UHFFFAOYSA-N,NC(=N)N1CCC2=CC=CC=C2C1,"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)/p+1",N1(C(=[N+]([H])[H])N([H])[H])C([H])([H])c(c([H])c([H])c([H])c2[H])c2C([H])([H])C1([H])[H],-7.60383,0.795708,0.237317,FALSE
1433,Hydroxyproline,DB08847,approved; experimental,"InChI=1/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4?/s2",InChIKey=PMMYEEVYMWASQN-ACHLYQRRNA-N,O[C@@H]1CNC(C1)C(O)=O,"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m0/s1",C1([H])([H])[C@]([H])(C(=O)[O-])[N+]([H])([H])C([H])([H])[C@@]1([H])O[H],-7.65552,0.793087,0.236535,FALSE
288,Pramipexole,DB00413,approved; investigational,"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",InChIKey=FASDKYOPVNHBLU-ZETCQYMHSA-N,CCCN[C@H]1CCC2=C(C1)SC(N)=N2,"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)/p+1/t7-/m0/s1",C1([H])([H])c(sc(N([H])[H])n2)c2C([H])([H])C([H])([H])[C@]1([H])[N+]([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],-7.66811,0.792449,0.236344,FALSE
295,Methylphenidate,DB00422,approved; investigational,"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",InChIKey=DUGOZIWVEXMGBE-UHFFFAOYSA-N,COC(=O)C(C1CCCCN1)C1=CC=CC=C1,"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/p+1/t12-,13-/m0/s1",O(C([H])([H])[H])C([C@@]([H])(c1c([H])c([H])c([H])c([H])c1[H])[C@]2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+]2([H])[H])=O,-7.68785,0.791448,0.236046,FALSE
1361,Dexmethylphenidate,DB06701,approved,"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",InChIKey=DUGOZIWVEXMGBE-CHWSQXEVSA-N,COC(=O)[C@@H]([C@H]1CCCCN1)C1=CC=CC=C1,"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/p+1/t12-,13-/m1/s1",O(C([H])([H])[H])C([C@]([H])(c1c([H])c([H])c([H])c([H])c1[H])[C@@]2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+]2([H])[H])=O,-7.68785,0.791448,0.236046,FALSE
1177,Stepronin,DB01423,approved,"InChI=1S/C10H11NO4S2/c1-6(9(14)11-5-8(12)13)17-10(15)7-3-2-4-16-7/h2-4,6H,5H2,1H3,(H,11,14)(H,12,13)",InChIKey=JNYSEDHQJCOWQU-UHFFFAOYSA-N,CC(SC(=O)C1=CC=CS1)C(=O)NCC(O)=O,"InChI=1S/C10H11NO4S2/c1-6(9(14)11-5-8(12)13)17-10(15)7-3-2-4-16-7/h2-4,6H,5H2,1H3,(H,11,14)(H,12,13)/p-1/t6-/m0/s1",S(C(c1c([H])c([H])c([H])s1)=O)[C@@]([H])(C([H])([H])[H])C(N([H])C([H])([H])C(=O)[O-])=O,-7.71771,0.789935,0.235595,FALSE
327,Prazosin,DB00457,approved,"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)",InChIKey=IENZQIKPVFGBNW-UHFFFAOYSA-N,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1,"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)",O=C(c1c([H])c([H])c([H])o1)N(C([H])([H])C([H])([H])N2c3nc(c(c([H])c(c(c4[H])OC([H])([H])[H])OC([H])([H])[H])c4n3)N([H])[H])C([H])([H])C2([H])[H],-7.72816,0.789405,0.235437,FALSE
1080,Dasatinib,DB01254,approved; investigational,"InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)",InChIKey=ZBNZXTGUTAYRHI-UHFFFAOYSA-N,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,"InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)/p+1",Clc(c([H])c([H])c([H])c1C([H])([H])[H])c1N([H])C(c(c([H])nc2N([H])c(c([H])c3N(C([H])([H])C([H])([H])[N+]4([H])C([H])([H])C([H])([H])O[H])C([H])([H])C4([H])[H])nc(C([H])([H])[H])n3)s2)=O,-7.74904,0.788347,0.235121,FALSE
899,Oxybutynin,DB01062,approved; investigational,"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",InChIKey=XIQVNETUBQGFHX-UHFFFAOYSA-N,CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1,"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/p+1/t22-/m1/s1",O([H])[C@](C(=O)OC([H])([H])C#CC([H])([H])[N+]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])(c1c([H])c([H])c([H])c([H])c1[H])C2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H],-7.78004,0.786778,0.234653,FALSE
702,Pseudoephedrine,DB00852,approved,"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",InChIKey=KWGRBVOPPLSCSI-WCBMZHEXSA-N,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1,"InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1/t8-,10+/m0/s1",O([H])[C@@]([H])(c1c([H])c([H])c([H])c([H])c1[H])[C@]([H])(C([H])([H])[H])[N+]([H])([H])C([H])([H])[H],-7.79072,0.786237,0.234492,FALSE
1143,Ephedrine,DB01364,approved,"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",InChIKey=KWGRBVOPPLSCSI-WPRPVWTQSA-N,CN[C@@H](C)[C@H](O)C1=CC=CC=C1,"InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1/t8-,10-/m0/s1",O([H])[C@]([H])(c1c([H])c([H])c([H])c([H])c1[H])[C@]([H])(C([H])([H])[H])[N+]([H])([H])C([H])([H])[H],-7.79072,0.786237,0.234492,FALSE
1358,Betahistine,DB06698,approved,"InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3",InChIKey=UUQMNUMQCIQDMZ-UHFFFAOYSA-N,CNCCC1=CC=CC=N1,"InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3/p+1",C([H])([H])([H])[N+]([H])([H])C([H])([H])C([H])([H])c1nc([H])c([H])c([H])c1[H],-7.80056,0.78574,0.234343,FALSE
244,Doxylamine,DB00366,approved,"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",InChIKey=HCFDWZZGGLSKEP-UHFFFAOYSA-N,CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1,"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/p+1/t17-/m1/s1",O(C([H])([H])C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])[H])[C@@](C([H])([H])[H])(c1c([H])c([H])c([H])c([H])n1)c2c([H])c([H])c([H])c([H])c2[H],-7.8102,0.785252,0.234198,FALSE
188,Desogestrel,DB00304,approved,"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",InChIKey=RPLCPCMSCLEKRS-BPIQYHPVSA-N,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H],"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","O([H])[C@@]1(C#C[H])C([H])([H])C([H])([H])[C@@]([H])([C@@]2([H])[C@]([H])(C(=C([H])[H])C3([H])[H])[C@]4([H])C(=C([H])C([H])([H])C([H])([H])C4([H])[H])C([H])([H])C2([H])[H])[C@@]13C([H])([H])C([H])([H]
)[H]",-7.82874,0.784314,0.233918,FALSE
263,Phenylephrine,DB00388,approved,"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",InChIKey=SONNWYBIRXJNDC-VIFPVBQESA-N,CNC[C@H](O)C1=CC(O)=CC=C1,"InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/p+1/t9-/m0/s1",O([H])[C@]([H])(c1c([H])c([H])c([H])c(c1[H])O[H])C([H])([H])[N+]([H])([H])C([H])([H])[H],-7.83068,0.784215,0.233889,FALSE
262,Procyclidine,DB00387,approved,"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",InChIKey=WYDUSKDSKCASEF-UHFFFAOYSA-N,OC(CCN1CCCC1)(C1CCCCC1)C1=CC=CC=C1,"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/p+1/t19-/m1/s1",O([H])[C@@](c1c([H])c([H])c([H])c([H])c1[H])(C([H])([H])C([H])([H])[N+]2([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C3([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H],-7.85575,0.782947,0.233511,FALSE
1370,Methyltestosterone,DB06710,approved,"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",InChIKey=GCKMFJBGXUYNAG-HLXURNFRSA-N,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,"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","C1([H])([H])C([H])([H])[C@](C([H])([H])[H])(O[H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]([H])([C@]2(C([H])([H])[H])C(C([H])([H])C3([H])[H])=C([H])C(=O)C([H])([H])C2([H])[H])[C@@]34[H])[C@@]1
4[H]",-7.86303,0.782579,0.233401,FALSE
164,Disopyramide,DB00280,approved,"InChI=1/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)",InChIKey=UVTNFZQICZKOEM-UHFFFAOYNA-N,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C,"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)/p+1/t21-/m0/s1",n1c([C@](c2c([H])c([H])c([H])c([H])c2[H])(C(=O)N([H])[H])C([H])([H])C([H])([H])[N+]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c([H])c([H])c1[H],-7.88543,0.781446,0.233063,FALSE
480,Nicardipine,DB00622,approved,"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",InChIKey=ZBBHBTPTTSWHBA-UHFFFAOYSA-N,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,"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/h5-12,15,24,30H,13-14,16H2,1-4H3/b25-22+/t24-/m0/s1","O(C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C(C(=C2C([H])([H])[H])[C@@]([H])(c3c([H])c([H])c([H])c(c3[H])[N+](=O)[O-])\C(=C(/O[H])\OC([H])([H])[H])\C(C([H])([H]
)[H])=N2)=O",-7.8868,0.781378,0.233042,FALSE
1101,Pirbuterol,DB01291,approved,"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",InChIKey=VQDBNKDJNJQRDG-UHFFFAOYSA-N,CC(C)(C)NCC(O)C1=NC(CO)=C(O)C=C1,"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/p+1/t11-/m0/s1",O([H])[C@]([H])(c1c([H])c([H])c(c(C([H])([H])O[H])n1)O[H])C([H])([H])[N+]([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],-7.904,0.780508,0.232783,FALSE
682,Phenmetrazine,DB00830,approved; illicit,"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",InChIKey=OOBHFESNSZDWIU-UHFFFAOYSA-N,CC1NCCOC1C1=CC=CC=C1,"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/p+1/t9-,11+/m1/s1",O1C([H])([H])C([H])([H])[N+]([H])([H])[C@]([H])(C([H])([H])[H])[C@@]1([H])c2c([H])c([H])c([H])c([H])c2[H],-7.93541,0.778921,0.23231,FALSE
328,Imipramine,DB00458,approved,"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",InChIKey=BCGWQEUPMDMJNV-UHFFFAOYSA-N,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,"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/p+1",N1(c2c(c([H])c([H])c([H])c2[H])C([H])([H])C([H])([H])c(c([H])c([H])c([H])c3[H])c13)C([H])([H])C([H])([H])C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])[H],-7.95761,0.7778,0.231975,FALSE
272,Phenylpropanolamine,DB00397,approved; withdrawn,"InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9-/m1/s1",InChIKey=DLNKOYKMWOXYQA-VXNVDRBHSA-N,C[C@@H](N)[C@@H](O)C1=CC=CC=C1,"InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/p+1/t7-,9-/m1/s1",O([H])[C@@]([H])(c1c([H])c([H])c([H])c([H])c1[H])[C@@]([H])(C([H])([H])[H])[N+]([H])([H])[H],-8.00075,0.775622,0.231326,FALSE
703,Temozolomide,DB00853,approved; investigational,"InChI=1S/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13)",InChIKey=BPEGJWRSRHCHSN-UHFFFAOYSA-N,CN1N=NC2=C(N=CN2C1=O)C(N)=O,"InChI=1S/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13)",O=C1N(C([H])([H])[H])N=Nc(c(C(N([H])[H])=O)nc2[H])n12,-8.02318,0.77449,0.230988,FALSE
827,Dimenhydrinate,DB00985,approved,"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,9,10,13)",InChIKey=DKHVTDUUNTVKOW-UHFFFAOYSA-N,CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,"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/p+1",C([H])(OC([H])([H])C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])[H])(c1c([H])c([H])c([H])c([H])c1[H])c2c([H])c([H])c([H])c([H])c2[H],-8.04139,0.773572,0.230714,FALSE
730,Chlorothiazide,DB00880,approved,"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)",InChIKey=JBMKAUGHUNFTOL-UHFFFAOYSA-N,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1,"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)",Clc(c([H])c(c1S2(=O)=O)N([H])C([H])=N2)c(c1[H])S(N([H])[H])(=O)=O,-8.05976,0.772645,0.230438,FALSE
1001,Guanethidine,DB01170,approved,"InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13)",InChIKey=ACGDKVXYNVEAGU-UHFFFAOYSA-N,NC(N)=NCCN1CCCCCCC1,"InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13)/p+2",[N+]1([H])(C([H])([H])C([H])([H])[N+]([H])=C(N([H])[H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],-8.06094,0.772586,0.23042,FALSE
192,Ibutilide,DB00308,approved,"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",InChIKey=ALOBUEHUHMBRLE-UHFFFAOYSA-N,CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1,"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/p+1/t20-/m0/s1","c1([C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[N@+]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])c([H])c([H])c(N([H])S(=O)(=O)C
([H])([H])[H])c([H])c1[H]",-8.06171,0.772547,0.230409,FALSE
1077,Gliquidone,DB01251,approved,"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)",InChIKey=LLJFMFZYVVLQKT-UHFFFAOYSA-N,COC1=CC2=C(C=C1)C(C)(C)C(=O)N(CCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1)C2=O,"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)/p-1","S(c(c([H])c([H])c1C([H])([H])C([H])([H])N2C(c(c([H])c(c([H])c3[H])OC([H])([H])[H])c3C(C([H])([H])[H])(C([H])([H])[H])C2=O)=O)c([H])c1[H])([N-]C(N([H])C4([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H]
)C4([H])[H])=O)(=O)=O",-8.06788,0.772236,0.230316,FALSE
741,Oxybuprocaine,DB00892,approved,"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",InChIKey=CMHHMUWAYWTMGS-UHFFFAOYSA-N,CCCCOC1=C(N)C=CC(=C1)C(=O)OCCN(CC)CC,"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/p+1",O(C(c(c([H])c([H])c(c1OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])N([H])[H])c1[H])=O)C([H])([H])C([H])([H])[N+]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],-8.09663,0.770787,0.229884,FALSE
1210,Phendimetrazine,DB01579,approved; illicit,"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",InChIKey=MFOCDFTXLCYLKU-UHFFFAOYSA-N,CC1C(OCCN1C)C1=CC=CC=C1,"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/p+1/t10-,12+/m0/s1",O1C([H])([H])C([H])([H])[N@+]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]1([H])c2c([H])c([H])c([H])c([H])c2[H],-8.10021,0.770606,0.22983,FALSE
144,Sulfanilamide,DB00259,approved,"InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)",InChIKey=FDDDEECHVMSUSB-UHFFFAOYSA-N,NC1=CC=C(C=C1)S(N)(=O)=O,"InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)",S(c1c([H])c([H])c(c([H])c1[H])N([H])[H])(N([H])[H])(=O)=O,-8.11448,0.769887,0.229616,FALSE
1102,Bismuth Subsalicylate,DB01294,approved,"InChI=1S/C7H6O3.Bi.H2O/c8-6-4-2-1-3-5(6)7(9)10;;/h1-4,8H,(H,9,10);;1H2/q;+3;/p-3",InChIKey=ZREIPSZUJIFJNP-UHFFFAOYSA-K,O[Bi]1OC(=O)C2=CC=CC=C2O1,"InChI=1S/C7H6O3.Bi.H2O/c8-6-4-2-1-3-5(6)7(9)10;;/h1-4,8H,(H,9,10);;1H2/q;+3;/p-3",c12c(c([H])c([H])c([H])c1[H])O[Bi](OC2=O)O[H],-8.14792,0.768203,0.229113,FALSE
201,Codeine,DB00318,approved; illicit,"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",InChIKey=OROGSEYTTFOCAN-DNJOTXNNSA-N,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,"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/p+1/t11-,12+,13-,17-,18-/m0/s1",O1c(c(c([H])c2[H])OC([H])([H])[H])c(c2C3([H])[H])[C@@](C([H])([H])C([H])([H])[N@@+]4([H])C([H])([H])[H])([C@]1([H])[C@]([H])(C([H])=C5[H])O[H])[C@]5([H])[C@@]34[H],-8.14911,0.768143,0.229095,FALSE
1392,Methylnaltrexone,DB06800,approved,"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",InChIKey=JVLBPIPGETUEET-GAAHOAFPSA-O,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CC[N+](C)(CC3CC3)[C@]([H])(C4)[C@]1(O)CCC2=O,"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",[C@@](C([H])([H])C1([H])[H])([C@]2([H])C(=O)C([H])([H])C3([H])[H])(c(c4c([H])c([H])c5O[H])c5O2)[C@]3(O[H])[C@@]([H])(C4([H])[H])[N@+]1(C([H])([H])[H])C([H])([H])C6([H])C([H])([H])C6([H])[H],-8.17864,0.766656,0.228652,FALSE
283,Loxapine,DB00408,approved,"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",InChIKey=XJGVXQDUIWGIRW-UHFFFAOYSA-N,CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2,"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/p+1",Clc(c([H])c([H])c1c2C(=Nc3c(c([H])c([H])c([H])c3[H])O1)N4C([H])([H])C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])C4([H])[H])c2[H],-8.17956,0.76661,0.228638,FALSE
795,Isoniazid,DB00951,approved,"InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)",InChIKey=QRXWMOHMRWLFEY-UHFFFAOYSA-N,NNC(=O)C1=CC=NC=C1,"InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,(H3,7,8,9,10)/p-1",O=C(c(c([H])c([H])n1)c([H])c1[H])[N-]N([H])[H],-8.20574,0.765292,0.228245,FALSE
1185,Allylestrenol,DB01431,approved,"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-/m0/s1",InChIKey=ATXHVCQZZJYMCF-XUDSTZEESA-N,[H][C@@]12CC[C@@](O)(CC=C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H],"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-/m0/s1","O([H])[C@@]1(C([H])([H])C([H])=C([H])[H])C([H])([H])C([H])([H])[C@@]([H])([C@@]2([H])[C@@]([H])([C@]3([H])C(=C([H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C2([H])[H])C([H])([H])C4([H])[H])[C@@]14C
([H])([H])[H]",-8.2426,0.763438,0.227692,FALSE
767,Buprenorphine,DB00921,approved; illicit; investigational,"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",InChIKey=RMRJXGBAOAMLHD-IHFGGWKQSA-N,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4,"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/p+1/t20-,21-,24-,26+,27-
,28+,29-/m1/s1","O1c(c(c([H])c2[H])O[H])c(c2C3([H])[H])[C@@]4(C([H])([H])C([H])([H])[N@+]5([H])C([H])([H])C6([H])C([H])([H])C6([H])[H])[C@]1([H])[C@@](C([H])([H])C([H])([H])[C@@]47[C@@]35[H])([C@@]([H])([C@@](C([H])([
H])[H])(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])O[H])C7([H])[H])OC([H])([H])[H]",-8.27939,0.761589,0.227141,FALSE
1244,Pheniramine,DB01620,approved,"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",InChIKey=IJHNSHDBIRRJRN-UHFFFAOYSA-N,CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=N1,"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/p+1/t15-/m1/s1",[N+]([H])(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(c1c([H])c([H])c([H])c([H])n1)c2c([H])c([H])c([H])c([H])c2[H],-8.3291,0.759092,0.226396,FALSE
93,Ticlopidine,DB00208,approved,"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",InChIKey=PHWBOXQYWZNQIN-UHFFFAOYSA-N,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,"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",Clc1c([H])c([H])c([H])c([H])c1C([H])([H])N2C([H])([H])c(c([H])c([H])s3)c3C([H])([H])C2([H])[H],-8.34275,0.758407,0.226191,FALSE
985,Desipramine,DB01151,approved,"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",InChIKey=HCYAFALTSJYZDH-UHFFFAOYSA-N,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,"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/p+1",N1(C([H])([H])C([H])([H])C([H])([H])[N+]([H])([H])C([H])([H])[H])c2c(c([H])c([H])c([H])c2[H])C([H])([H])C([H])([H])c(c([H])c([H])c([H])c3[H])c13,-8.35997,0.757542,0.225934,FALSE
98,Pantoprazole,DB00213,approved,"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)",InChIKey=IQPSEEYGBUAQFF-UHFFFAOYSA-N,COC1=C(OC)C(CS(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=NC=C1,"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)/p+1/t26-/m0/s1",S(C([H])([H])c1c(c(c([H])c([H])[n+]1[H])OC([H])([H])[H])OC([H])([H])[H])(c(n([H])c(c([H])c([H])c(c2[H])OC([H])(F)F)c23)n3)=O,-8.43444,0.753807,0.22482,FALSE
372,Nitazoxanide,DB00507,approved; investigational,"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)",InChIKey=YQNQNVDNTFHQSW-UHFFFAOYSA-N,CC(=O)OC1=CC=CC=C1C(=O)NC1=NC=C(S1)[N+]([O-])=O,"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)",s1c(c([H])nc1N([H])C(c2c([H])c([H])c([H])c([H])c2OC(C([H])([H])[H])=O)=O)[N+](=O)[O-],-8.43537,0.75376,0.224806,FALSE
1054,Quetiapine,DB01224,approved,"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",InChIKey=URKOMYMAXPYINW-UHFFFAOYSA-N,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12,"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/p+1",S1c(c([H])c([H])c([H])c2[H])c2N=C(c3c1c([H])c([H])c([H])c3[H])N(C([H])([H])C([H])([H])[N+]4([H])C([H])([H])C([H])([H])OC([H])([H])C([H])([H])O[H])C([H])([H])C4([H])[H],-8.44493,0.753281,0.224663,FALSE
287,Rosiglitazone,DB00412,approved; investigational,"InChI=1/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)",InChIKey=YASAKCUCGLMORW-UHFFFAOYNA-N,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1,"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)/t15-/m0/s1",S1C(N([H])C([C@]1([H])C([H])([H])c2c([H])c([H])c(c([H])c2[H])OC([H])([H])C([H])([H])N(C([H])([H])[H])c3c([H])c([H])c([H])c([H])n3)=O)=O,-8.48298,0.751375,0.224094,FALSE
169,Venlafaxine,DB00285,approved,"InChI=1S/C17H27NO2/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",InChIKey=PNVNVHUZROJLTJ-UHFFFAOYSA-N,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,"InChI=1S/C17H27NO2/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/p+1/t16-/m0/s1",O([H])C1(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])[C@]([H])(c2c([H])c([H])c(c([H])c2[H])OC([H])([H])[H])C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])[H],-8.48316,0.751366,0.224092,FALSE
71,Nicotine,DB00184,approved,"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",InChIKey=SNICXCGAKADSCV-UHFFFAOYSA-N,CN1CCCC1C1=CN=CC=C1,"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/p+1/t10-/m0/s1",[N@+]1([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])c(c2[H])c([H])c([H])c([H])n2,-8.49265,0.750891,0.22395,FALSE
280,Dexbrompheniramine,DB00405,approved,"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",InChIKey=ZDIGNSYAACHWNL-HNNXBMFYSA-N,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1,"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/p+1/t15-/m0/s1",Brc(c([H])c([H])c1[C@@]([H])(c2c([H])c([H])c([H])c([H])n2)C([H])([H])C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])[H])c([H])c1[H],-8.50101,0.750472,0.223825,FALSE
687,Brompheniramine,DB00835,approved,"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",InChIKey=ZDIGNSYAACHWNL-UHFFFAOYSA-N,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1,"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/p+1/t15-/m1/s1",Brc(c([H])c([H])c1[C@]([H])(c2c([H])c([H])c([H])c([H])n2)C([H])([H])C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])[H])c([H])c1[H],-8.50101,0.750472,0.223825,FALSE
502,Dyclonine,DB00645,approved,"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",InChIKey=BZEWSEKUUPWQDQ-UHFFFAOYSA-N,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1,"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/p+1",O=C(c1c([H])c([H])c(c([H])c1[H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[N+]2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H],-8.50639,0.750203,0.223745,FALSE
179,Morphine,DB00295,approved; investigational,"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",InChIKey=BQJCRHHNABKAKU-KBQPJGBKSA-N,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,"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/p+1/t10-,11+,13-,16-,17-/m0/s1",O1c(c(c([H])c2[H])O[H])c(c2C3([H])[H])[C@@](C([H])([H])C([H])([H])[N@@+]4([H])C([H])([H])[H])([C@]1([H])[C@]([H])(C([H])=C5[H])O[H])[C@]5([H])[C@@]34[H],-8.51346,0.749849,0.223639,FALSE
1139,Mestranol,DB01357,approved,"InChI=1/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+/s2",InChIKey=IMSSROKUHAOUJS-ZTUUXWJNNA-N,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C=C3,"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",O([H])[C@@]1(C#C[H])C([H])([H])C([H])([H])[C@@]([H])([C@@]2([C@@]([H])(c3c(c([H])c(c([H])c3[H])OC([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])C4([H])[H])[H])[C@@]14C([H])([H])[H],-8.58082,0.746478,0.222634,FALSE
391,Lercanidipine,DB00528,approved; investigational,"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",InChIKey=ZDXUKAKRHYTAKV-UHFFFAOYSA-N,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1,"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/h7-19,22,30,33,40H,20-21,23H2,1-6H3/p+1/b
34-31+/t33-/m0/s1","O(C(C(=C1C([H])([H])[H])[C@@]([H])(c2c([H])c([H])c([H])c(c2[H])[N+](=O)[O-])\C(=C(/O[H])\OC([H])([H])[H])\C(C([H])([H])[H])=N1)=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[N@+]([H])(C([H])([H])[H])
C([H])([H])C([H])([H])C([H])(c3c([H])c([H])c([H])c([H])c3[H])c4c([H])c([H])c([H])c([H])c4[H]",-8.60418,0.745311,0.222286,FALSE
963,Rabeprazole,DB01129,approved; investigational,"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)",InChIKey=YREYEVIYCVEVJK-UHFFFAOYSA-N,COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1,"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)/p+1/t25-/m0/s1",S(c1n([H])c(c([H])c([H])c([H])c2[H])c2n1)(C([H])([H])c3c(C([H])([H])[H])c(c([H])c([H])[n+]3[H])OC([H])([H])C([H])([H])C([H])([H])OC([H])([H])[H])=O,-8.62709,0.744166,0.221944,FALSE
821,Cyclopentolate,DB00979,approved,"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",InChIKey=SKYSRIRYMSLOIN-UHFFFAOYSA-N,CN(C)CCOC(=O)C(C1=CC=CC=C1)C1(O)CCCC1,"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/p+1/t15-/m0/s1",O([H])C1([C@]([H])(C(=O)OC([H])([H])C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])[H])c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],-8.66607,0.742219,0.221364,FALSE
840,Hydrochlorothiazide,DB00999,approved,"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)",InChIKey=JZUFKLXOESDKRF-UHFFFAOYSA-N,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1,"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)",Clc(c([H])c(c1S2(=O)=O)N([H])C([H])([H])N2[H])c(c1[H])S(N([H])[H])(=O)=O,-8.7159,0.739732,0.220622,FALSE
1202,Dihydrocodeine,DB01551,approved; experimental; illicit,"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",InChIKey=RBOXVHNMENFORY-DNJOTXNNSA-N,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@H]2O,"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/p+1/t11-,12+,13-,17-,18-/m0/s1",O1c(c(c([H])c2[H])OC([H])([H])[H])c(c2C3([H])[H])[C@@](C([H])([H])C([H])([H])[N@@+]4([H])C([H])([H])[H])([C@]1([H])[C@]([H])(C([H])([H])C5([H])[H])O[H])[C@]5([H])[C@@]34[H],-8.72862,0.739098,0.220433,FALSE
1406,Pipazethate,DB08796,approved,"InChI=1S/C21H25N3O3S/c25-21(27-16-15-26-14-13-23-11-4-1-5-12-23)24-17-7-2-3-8-18(17)28-19-9-6-10-22-20(19)24/h2-3,6-10H,1,4-5,11-16H2",InChIKey=DTVJXCOMJLLMAK-UHFFFAOYSA-N,O=C(OCCOCCN1CCCCC1)N1C2=CC=CC=C2SC2=C1N=CC=C2,"InChI=1S/C21H25N3O3S/c25-21(27-16-15-26-14-13-23-11-4-1-5-12-23)24-17-7-2-3-8-18(17)28-19-9-6-10-22-20(19)24/h2-3,6-10H,1,4-5,11-16H2/p+1",S1c(c([H])c([H])c([H])n2)c2N(C(=O)OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])[N+]3([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])c4c1c([H])c([H])c([H])c4[H],-8.72953,0.739052,0.220419,FALSE
904,Glipizide,DB01067,approved,"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)",InChIKey=ZJJXGWJIGJFDTL-UHFFFAOYSA-N,CC1=CN=C(C=N1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1,"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,(H3,22,25,26,27,28)/p-1",S(c1c([H])c([H])c(c([H])c1[H])C([H])([H])C([H])([H])N([H])C(c2c([H])nc(C([H])([H])[H])c([H])n2)=O)([N-]C(N([H])C3([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])=O)(=O)=O,-8.76279,0.737394,0.219925,FALSE
1154,Bezafibrate,DB01393,approved,"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)",InChIKey=IIBYAHWJQTYFKB-UHFFFAOYSA-N,CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O,"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)/p-1",Clc(c([H])c([H])c1C(N([H])C([H])([H])C([H])([H])c2c([H])c([H])c(c([H])c2[H])OC(C(=O)[O-])(C([H])([H])[H])C([H])([H])[H])=O)c([H])c1[H],-8.78353,0.736361,0.219616,FALSE
931,Oxamniquine,DB01096,approved,"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",InChIKey=XCGYUJZMCCFSRP-UHFFFAOYSA-N,CC(C)NCC1CCC2=CC(CO)=C(C=C2N1)[N+]([O-])=O,"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/p+1/t12-/m1/s1",O([H])C([H])([H])c(c(c([H])c(c1C([H])([H])C([H])([H])[C@]2([H])C([H])([H])[N+]([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])N2[H])[N+](=O)[O-])c1[H],-8.78887,0.736095,0.219537,FALSE
789,Acetylsalicylic acid,DB00945,approved,"InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)",InChIKey=BSYNRYMUTXBXSQ-UHFFFAOYSA-N,CC(=O)OC1=CC=CC=C1C(O)=O,"InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)/p-1",O(C(C([H])([H])[H])=O)c1c([H])c([H])c([H])c([H])c1C(=O)[O-],-8.8287,0.734111,0.218945,FALSE
1380,Gestodene,DB06730,approved,"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",InChIKey=SIGSPDASOTUPFS-XUDSTZEESA-N,CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1C=C[C@@]2(O)C#C,"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",O([H])[C@@]1(C#C[H])C([H])=C([H])[C@@]([H])([C@@]2([H])[C@@]([H])([C@]3([H])C(=C([H])C(C([H])([H])C3([H])[H])=O)C([H])([H])C2([H])[H])C([H])([H])C4([H])[H])[C@@]14C([H])([H])C([H])([H])[H],-8.83401,0.733847,0.218867,FALSE
1267,Quinestrol,DB04575,approved,"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",InChIKey=PWZUUYSISTUNDW-VAFBSOEGSA-N,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC1CCCC1)C=C3,"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","O([H])[C@@]1(C#C[H])C([H])([H])C([H])([H])[C@@]([H])([C@@]2([H])[C@@]([H])(c3c(c([H])c(c([H])c3[H])OC4([H])C([H])([H])C([H])([H])C([H])([H])C4([H])[H])C([H])([H])C2([H])[H])C([H])([H])C5([H])[H])[C@@]
15C([H])([H])[H]",-8.89263,0.730931,0.217997,FALSE
1377,Stanozolol,DB06718,approved,"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)",InChIKey=LKAJKIOFIWVMDJ-UHFFFAOYSA-N,CC1(O)CCC2C3CCC4CC5=NNC=C5CC4(C)C3CCC12C,"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+/m1/s1","C([H])([H])([H])[C@@]([C@@]([H])([C@@]([H])([C@]([H])([C@@]([C@@](O[H])(C1([H])[H])C([H])([H])[H])(C2([H])[H])C([H])([H])[H])C1([H])[H])C3([H])[H])C2([H])[H])([C@]4([H])C3([H])[H])C([H])([H])c5c(n([H]
)nc5[H])C4([H])[H]",-8.89773,0.730677,0.217921,FALSE
948,Chlorphenamine,DB01114,approved,"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",InChIKey=SOYKEARSMXGVTM-UHFFFAOYSA-N,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1,"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/p+1/t15-/m1/s1",Clc(c([H])c([H])c1[C@]([H])(c2c([H])c([H])c([H])c([H])n2)C([H])([H])C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])[H])c([H])c1[H],-8.90647,0.730243,0.217792,FALSE
492,Sulfacetamide,DB00634,approved,"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)",InChIKey=SKIVFJLNDNKQPD-UHFFFAOYSA-N,CC(=O)NS(=O)(=O)C1=CC=C(N)C=C1,"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)/p-1",S(c1c([H])c([H])c(c([H])c1[H])N([H])[H])([N-]C(C([H])([H])[H])=O)(=O)=O,-8.92732,0.729206,0.217483,FALSE
1069,Clomipramine,DB01242,approved,"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",InChIKey=GDLIGKIOYRNHDA-UHFFFAOYSA-N,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,"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/p+1",Clc(c([H])c([H])c(C([H])([H])C([H])([H])c(c([H])c([H])c([H])c1[H])c1N2C([H])([H])C([H])([H])C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])[H])c23)c3[H],-8.93731,0.72871,0.217335,FALSE
276,Nisoldipine,DB00401,approved,"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",InChIKey=VKQFCGNPDRICFG-UHFFFAOYSA-N,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C,"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/h6-9,11,18,23H,10H2,1-5H3/b19-16+/t18-/m0/s1",O(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(C(=C1C([H])([H])[H])[C@@]([H])(c2c([H])c([H])c([H])c([H])c2[N+](=O)[O-])\C(=C(/O[H])\OC([H])([H])[H])\C(C([H])([H])[H])=N1)=O,-8.9393,0.728611,0.217305,FALSE
318,Lansoprazole,DB00448,approved; investigational,"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)",InChIKey=MJIHNNLFOKEZEW-UHFFFAOYSA-N,CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC=CC=C2N1,"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)/p+1/t25-/m0/s1",S(c1n([H])c(c([H])c([H])c([H])c2[H])c2n1)(C([H])([H])c3c(C([H])([H])[H])c(c([H])c([H])[n+]3[H])OC([H])([H])C(F)(F)F)=O,-8.96425,0.727372,0.216935,FALSE
873,Mercaptopurine,DB01033,approved,"InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)",InChIKey=GLVAUDGFNGKCSF-UHFFFAOYSA-N,S=C1N=CNC2=C1NC=N2,"InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)/p+1",S([H])c(c1c2[n+]([H])c([H])n1[H])nc([H])n2,-8.97752,0.726713,0.216739,FALSE
686,Mifepristone,DB00834,approved; investigational,"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",InChIKey=VKHAHZOOUSRJNA-GCNJZUOMSA-N,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],"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","O([H])[C@@]1(C#CC([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])([C@@]2([H])C(=C3C(=C([H])C(C([H])([H])C3([H])[H])=O)C([H])([H])C2([H])[H])[C@@]([H])(c4c([H])c([H])c(c([H])c4[H])N(C([H])([H])[H])C([H])
([H])[H])C5([H])[H])[C@@]15C([H])([H])[H]",-8.99524,0.725834,0.216477,FALSE
994,Chloroprocaine,DB01161,approved,"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",InChIKey=VDANGULDQQJODZ-UHFFFAOYSA-N,CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1,"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/p+1",Clc1c([H])c(c([H])c([H])c1C(=O)OC([H])([H])C([H])([H])[N+]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])N([H])[H],-9.00449,0.725375,0.21634,FALSE
231,Tioguanine,DB00352,approved,"InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)",InChIKey=WYWHKKSPHMUBEB-UHFFFAOYSA-N,NC1=NC(=S)C2=C(N1)N=CN2,"InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)/p+1",S([H])c(c1c2[n+]([H])c([H])n1[H])nc(N([H])[H])n2,-9.00954,0.725124,0.216265,FALSE
676,Enprofylline,DB00824,approved,"InChI=1S/C8H10N4O2/c1-2-3-12-6-5(9-4-10-6)7(13)11-8(12)14/h4H,2-3H2,1H3,(H,9,10)(H,11,13,14)",InChIKey=SIQPXVQCUCHWDI-UHFFFAOYSA-N,CCCN1C2=C(NC=N2)C(=O)NC1=O,"InChI=1S/C8H10N4O2/c1-2-3-12-6-5(9-4-10-6)7(13)11-8(12)14/h4H,2-3H2,1H3,(H,9,10)(H,11,13,14)/p+1",O=C(N([H])C(c1c2[n+]([H])c([H])n1[H])=O)N2C([H])([H])C([H])([H])C([H])([H])[H],-9.0334,0.723941,0.215912,FALSE
1180,Ajmaline,DB01426,approved,"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+/m0/s1",InChIKey=CJDRUOGAGYHKKD-HEFSZTOGSA-N,CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)C5=CC=CC=C5[C@]44C[C@@H](C2[C@H]4O)N3[C@@H]1O,"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/p+1/t10-,11-,14-,15-,16-,17-,18+,19+,20+/m0/s1","c1([H])c([H])c([C@]2(C([H])([H])[C@@]([H])([C@@]3([H])[C@@]2([H])O[H])[N@@+]([H])([C@]([H])(O[H])[C@@]4([H])C([H])([H])C([H])([H])[H])[C@@]5([H])C([H])([H])[C@]34[H])[C@@]5([H])N6C([H])([H])[H])c6c([H
])c1[H]",-9.27544,0.711968,0.212341,FALSE
1013,Propafenone,DB01182,approved,"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",InChIKey=JWHAUXFOSRPERK-UHFFFAOYSA-N,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1,"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/p+1/t18-/m0/s1",O(c1c([H])c([H])c([H])c([H])c1C(C([H])([H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])=O)C([H])([H])[C@]([H])(C([H])([H])[N+]([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])O[H],-9.3291,0.709322,0.211552,FALSE
369,Haloperidol,DB00502,approved,"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",InChIKey=LNEPOXFFQSENCJ-UHFFFAOYSA-N,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,"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/p+1",Clc(c([H])c([H])c1[C@@](C([H])([H])C([H])([H])[N@+]2([H])C([H])([H])C([H])([H])C([H])([H])C(c3c([H])c([H])c(c([H])c3[H])F)=O)(C([H])([H])C2([H])[H])O[H])c([H])c1[H],-9.36386,0.707609,0.211041,FALSE
643,Tripelennamine,DB00792,approved,"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",InChIKey=UFLGIAIHIAPJJC-UHFFFAOYSA-N,CN(C)CCN(CC1=CC=CC=C1)C1=CC=CC=N1,"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/p+1",N(c1c([H])c([H])c([H])c([H])n1)(C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])[H],-9.5235,0.69976,0.2087,FALSE
82,Betaxolol,DB00195,approved,"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",InChIKey=NWIUTZDMDHAVTP-UHFFFAOYSA-N,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,"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/p+1/t17-/m0/s1",O(C([H])([H])C([H])([H])c1c([H])c([H])c(c([H])c1[H])OC([H])([H])[C@]([H])(C([H])([H])[N+]([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])O[H])C([H])([H])C2([H])C([H])([H])C2([H])[H],-9.53896,0.699001,0.208474,FALSE
1064,Bromodiphenhydramine,DB01237,approved,"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",InChIKey=NUNIWXHYABYXKF-UHFFFAOYSA-N,CN(C)CCOC(C1=CC=CC=C1)C1=CC=C(Br)C=C1,"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/p+1/t17-/m1/s1",Brc(c([H])c([H])c1[C@@]([H])(c2c([H])c([H])c([H])c([H])c2[H])OC([H])([H])C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])[H])c([H])c1[H],-9.54373,0.698767,0.208404,FALSE
864,Felodipine,DB01023,approved; investigational,"InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3",InChIKey=RZTAMFZIAATZDJ-UHFFFAOYSA-N,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC,"InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,23H,5H2,1-4H3/b18-14+/t15-/m1/s1",Clc1c(c([H])c([H])c([H])c1[C@]([H])(C(C(=O)OC([H])([H])[H])=C2C([H])([H])[H])\C(=C(/O[H])\OC([H])([H])C([H])([H])[H])\C(C([H])([H])[H])=N2)Cl,-9.59075,0.696462,0.207717,FALSE
1162,Clenbuterol,DB01407,approved,"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",InChIKey=STJMRWALKKWQGH-UHFFFAOYSA-N,CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1,"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/p+1/t10-/m0/s1",Clc(c(c(c1[H])Cl)N([H])[H])c([H])c1[C@]([H])(C([H])([H])[N+]([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])O[H],-9.59189,0.696406,0.2077,FALSE
284,Remoxipride,DB00409,approved; withdrawn,"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",InChIKey=GUJRSXAPGDDABA-NSHDSACASA-N,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC,"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)/p+1/t11-/m0/s1",Brc(c([H])c([H])c(c1C(N([H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])C([H])([H])[N@+]2([H])C([H])([H])C([H])([H])[H])=O)OC([H])([H])[H])c1OC([H])([H])[H],-9.64244,0.69393,0.206962,FALSE
575,Procaine,DB00721,approved; investigational,"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",InChIKey=MFDFERRIHVXMIY-UHFFFAOYSA-N,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1,"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/p+1",O(C(c1c([H])c([H])c(c([H])c1[H])N([H])[H])=O)C([H])([H])C([H])([H])[N+]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],-9.67358,0.692406,0.206507,FALSE
577,Methoxamine,DB00723,approved,"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",InChIKey=WJAJPNHVVFWKKL-UHFFFAOYSA-N,COC1=CC(C(O)C(C)N)=C(OC)C=C1,"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/p+1/t7-,11-/m0/s1",O([H])[C@]([H])(c1c([H])c(c([H])c([H])c1OC([H])([H])[H])OC([H])([H])[H])[C@]([H])(C([H])([H])[H])[N+]([H])([H])[H],-9.6821,0.69199,0.206383,FALSE
311,Trimethoprim,DB00440,approved,"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)",InChIKey=IEDVJHCEMCRBQM-UHFFFAOYSA-N,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,"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)",O(C([H])([H])[H])c(c(c(c1[H])OC([H])([H])[H])OC([H])([H])[H])c([H])c1C([H])([H])c(c([H])nc(N([H])[H])n2)c2N([H])[H],-9.70216,0.691009,0.20609,FALSE
1187,Antipyrine,DB01435,approved,"InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3",InChIKey=VEQOALNAAJBPNY-UHFFFAOYSA-N,CN1N(C(=O)C=C1C)C1=CC=CC=C1,"InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3",O=C(C([H])=C(C([H])([H])[H])N1C([H])([H])[H])N1c2c([H])c([H])c([H])c([H])c2[H],-9.71608,0.690328,0.205887,FALSE
1410,Chloropyramine,DB08800,approved,"InChI=1S/C16H20ClN3/c1-19(2)11-12-20(16-5-3-4-10-18-16)13-14-6-8-15(17)9-7-14/h3-10H,11-13H2,1-2H3",InChIKey=ICKFFNBDFNZJSX-UHFFFAOYSA-N,CN(C)CCN(CC1=CC=C(Cl)C=C1)C1=CC=CC=N1,"InChI=1S/C16H20ClN3/c1-19(2)11-12-20(16-5-3-4-10-18-16)13-14-6-8-15(17)9-7-14/h3-10H,11-13H2,1-2H3/p+1",Clc(c([H])c([H])c1C([H])([H])N(c2c([H])c([H])c([H])c([H])n2)C([H])([H])C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])[H])c([H])c1[H],-9.79744,0.686356,0.204703,FALSE
842,Salbutamol,DB01001,approved,"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",InChIKey=NDAUXUAQIAJITI-UHFFFAOYSA-N,CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1,"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/p+1/t12-/m0/s1",O([H])[C@]([H])(c1c([H])c([H])c(c(C([H])([H])O[H])c1[H])O[H])C([H])([H])[N+]([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],-9.8087,0.685807,0.204539,FALSE
229,Minoxidil,DB00350,approved,"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)",InChIKey=ZFMITUMMTDLWHR-UHFFFAOYSA-N,NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1,"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)",c1(nc([n+]([O-])c(N([H])[H])c1[H])N([H])[H])N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H],-9.82623,0.684952,0.204284,FALSE
216,Nitrofural,DB00336,approved,"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+",InChIKey=IAIWVQXQOWNYOU-FPYGCLRLSA-N,NC(=O)N\N=C\C1=CC=C(O1)[N+]([O-])=O,"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+",o1c(c([H])c([H])c1\C([H])=N\N([H])C(N([H])[H])=O)[N+](=O)[O-],-9.91587,0.680588,0.202982,FALSE
356,Sotalol,DB00489,approved,"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",InChIKey=ZBMZVLHSJCTVON-UHFFFAOYSA-N,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1,"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/p+1/t12-/m0/s1",S(C([H])([H])[H])(N([H])c(c([H])c([H])c1[C@]([H])(C([H])([H])[N+]([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])O[H])c([H])c1[H])(=O)=O,-9.92206,0.680286,0.202892,FALSE
1045,Metipranolol,DB01214,approved,"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",InChIKey=BQIPXWYNLPYNHW-UHFFFAOYSA-N,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1,"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/p+1/t15-/m0/s1",O(c1c([H])c(C([H])([H])[H])c(c(C([H])([H])[H])c1C([H])([H])[H])OC(C([H])([H])[H])=O)C([H])([H])[C@]([H])(C([H])([H])[N+]([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])O[H],-9.92415,0.680185,0.202862,FALSE
178,Etonogestrel,DB00294,approved; investigational,"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",InChIKey=GCKFUYQCUCGESZ-BPIQYHPVSA-N,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H],"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",C1([H])([H])C([H])([H])[C@@](O[H])(C#C[H])[C@@](C([H])([H])C([H])([H])[H])(C([H])([H])C(=C([H])[H])[C@]([H])([C@]2([H])C(C([H])([H])C3([H])[H])=C([H])C(=O)C([H])([H])C2([H])[H])[C@@]34[H])[C@@]14[H],-9.94813,0.679019,0.202514,FALSE
317,Chloramphenicol,DB00446,approved,"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",InChIKey=WIIZWVCIJKGZOK-RKDXNWHRSA-N,OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O,"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",c1([H])c([H])c([N+](=O)[O-])c([H])c([H])c1[C@@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])N([H])C(=O)C([H])(Cl)Cl,-10.0038,0.676316,0.201708,FALSE
602,Carbinoxamine,DB00748,approved,"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",InChIKey=OJFSXZCBGQGRNV-UHFFFAOYSA-N,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1,"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/p+1/t16-/m1/s1",Clc(c([H])c([H])c1[C@]([H])(c2c([H])c([H])c([H])c([H])n2)OC([H])([H])C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])[H])c([H])c1[H],-10.1088,0.671225,0.20019,FALSE
857,Glyburide,DB01016,approved,"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)",InChIKey=ZNNLBTZKUZBEKO-UHFFFAOYSA-N,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1,"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,(H3,25,26,27,28,29)/p-1",Clc(c([H])c([H])c1OC([H])([H])[H])c([H])c1C(N([H])C([H])([H])C([H])([H])c(c([H])c([H])c2S([N-]C(N([H])C3([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])=O)(=O)=O)c([H])c2[H])=O,-10.1356,0.669926,0.199803,FALSE
74,Esmolol,DB00187,approved,"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",InChIKey=AQNDDEOPVVGCPG-UHFFFAOYSA-N,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1,"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/p+1/t14-/m1/s1",O(c(c([H])c([H])c1C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])c([H])c1[H])C([H])([H])[C@@]([H])(C([H])([H])[N+]([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])O[H],-10.1553,0.668973,0.199518,FALSE
1373,Norelgestromin,DB06713,approved,"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-",InChIKey=ISHXLNHNDMZNMC-JCMHNJIXSA-N,CCC12CCC3C(CCC4=CC(CCC34)=NO)C1CCC2(O)C#C,"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+/m1/s1","C([H])([H])([H])C([H])([H])[C@@]1([C@](O[H])(C#C[H])C([H])([H])C2([H])[H])[C@@]2([H])[C@]3([H])[C@]([H])([C@@]([H])(C(=C([H])\C(\C4([H])[H])=N/O[H])C([H])([H])C3([H])[H])C4([H])[H])C([H])([H])C1([H])[
H]",-10.4505,0.654757,0.195279,FALSE
1163,Bambuterol,DB01408,approved,"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",InChIKey=ANZXOIAKUNOVQU-UHFFFAOYSA-N,CN(C)C(=O)OC1=CC(=CC(OC(=O)N(C)C)=C1)C(O)CNC(C)(C)C,"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/p+1/t15-/m0/s1",O([H])[C@]([H])(c1c([H])c(c([H])c(c1[H])OC(N(C([H])([H])[H])C([H])([H])[H])=O)OC(N(C([H])([H])[H])C([H])([H])[H])=O)C([H])([H])[N+]([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],-10.5241,0.651228,0.194226,FALSE
1105,Practolol,DB01297,approved,"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)",InChIKey=DURULFYMVIFBIR-UHFFFAOYSA-N,CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1,"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)/p+1/t13-/m0/s1",C(C([H])([H])[H])(=O)N([H])c(c([H])c1[H])c([H])c([H])c1OC([H])([H])[C@@]([H])(O[H])C([H])([H])[N+]([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],-10.5369,0.650613,0.194043,FALSE
1161,Danazol,DB01406,approved,"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",InChIKey=POZRVZJJTULAOH-LHZXLZLDSA-N,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC3=C(C[C@]12C)C=NO3,"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",O([H])[C@@](C#C[H])(C([H])([H])C1([H])[H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]([H])([C@]2(C([H])([H])[H])C(=C([H])c(c(c([H])n3)C2([H])[H])o3)C([H])([H])C4([H])[H])[C@@]45[H])[C@@]15[H],-10.6271,0.646304,0.192757,FALSE
1167,Theobromine,DB01412,approved,"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)",InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N,CN1C=NC2=C1C(=O)NC(=O)N2C,"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)",O=C(c1c2nc([H])n1C([H])([H])[H])N([H])C(N2C([H])([H])[H])=O,-10.6338,0.645984,0.192662,FALSE
1211,Oxprenolol,DB01580,approved,"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",InChIKey=CEMAWMOMDPGJMB-UHFFFAOYSA-N,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,"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/p+1/t13-/m0/s1",O(c1c([H])c([H])c([H])c([H])c1OC([H])([H])C([H])=C([H])[H])C([H])([H])[C@]([H])(C([H])([H])[N+]([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])O[H],-10.6672,0.64439,0.192187,FALSE
1024,Acebutolol,DB01193,approved,"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)",InChIKey=GOEMGAFJFRBGGG-UHFFFAOYSA-N,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1,"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)/p+1/t15-/m1/s1",O(c1c([H])c([H])c(c([H])c1C(C([H])([H])[H])=O)N([H])C(C([H])([H])C([H])([H])C([H])([H])[H])=O)C([H])([H])[C@@]([H])(C([H])([H])[N+]([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])O[H],-10.6725,0.644137,0.192111,FALSE
1353,Mepyramine,DB06691,approved,"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",InChIKey=YECBIJXISLIIDS-UHFFFAOYSA-N,COC1=CC=C(CN(CCN(C)C)C2=NC=CC=C2)C=C1,"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/p+1",N(c1nc([H])c([H])c([H])c1[H])(C([H])([H])C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])c(c([H])c2[H])c([H])c([H])c2OC([H])([H])[H],-10.685,0.643539,0.191933,FALSE
329,Acitretin,DB00459,approved,"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+",InChIKey=IHUNBGSDBOWDMA-AQFIFDHZSA-N,COC1=C(C)C(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C(O)=O)C(C)=C1,"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)/p-1/b9-7+,11-10+,14-8+,15-12+",c1(C([H])([H])[H])c(\C([H])=C([H])\C(\C([H])([H])[H])=C([H])\C([H])=C([H])\C(\C([H])([H])[H])=C([H])\C([O-])=O)c(C([H])([H])[H])c([H])c(OC([H])([H])[H])c1C([H])([H])[H],-10.7414,0.640854,0.191132,FALSE
209,Hydromorphone,DB00327,approved; illicit,"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",InChIKey=WVLOADHCBXTIJK-YNHQPCIGSA-N,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,"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/p+1/t10-,11+,16-,17-/m0/s1",O1c(c(c([H])c2[H])O[H])c(c2C3([H])[H])[C@@](C([H])([H])C([H])([H])[N@@+]4([H])C([H])([H])[H])([C@]1([H])C(C([H])([H])C5([H])[H])=O)[C@]5([H])[C@@]34[H],-10.8423,0.636054,0.1897,FALSE
1348,Flupirtine,DB06623,approved; investigational,"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)",InChIKey=JUUFBMODXQKSTD-UHFFFAOYSA-N,CCOC(=O)NC1=C(N)N=C(NCC2=CC=C(F)C=C2)C=C1,"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)",Fc(c([H])c([H])c1C([H])([H])N([H])c2c([H])c([H])c(c(N([H])[H])n2)N([H])C(=O)OC([H])([H])C([H])([H])[H])c([H])c1[H],-10.8625,0.635096,0.189415,FALSE
1417,Bupranolol,DB08808,approved,"InChI=1S/C14H22ClNO2/c1-10-5-6-12(15)13(7-10)18-9-11(17)8-16-14(2,3)4/h5-7,11,16-17H,8-9H2,1-4H3",InChIKey=HQIRNZOQPUAHHV-UHFFFAOYSA-N,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1,"InChI=1S/C14H22ClNO2/c1-10-5-6-12(15)13(7-10)18-9-11(17)8-16-14(2,3)4/h5-7,11,16-17H,8-9H2,1-4H3/p+1/t11-/m1/s1",Clc(c([H])c([H])c(C([H])([H])[H])c1[H])c1OC([H])([H])[C@@]([H])(C([H])([H])[N+]([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])O[H],-10.9553,0.6307,0.188104,FALSE
245,Levonorgestrel,DB00367,approved; investigational,"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",InChIKey=WWYNJERNGUHSAO-XUDSTZEESA-N,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H],"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",O([H])[C@@]1(C#C[H])C([H])([H])C([H])([H])[C@@]([H])([C@@]2([H])[C@@]([H])([C@]3([H])C(=C([H])C(C([H])([H])C3([H])[H])=O)C([H])([H])C2([H])[H])C([H])([H])C4([H])[H])[C@@]14C([H])([H])C([H])([H])[H],-10.9734,0.629847,0.187849,FALSE
800,Hydrocodone,DB00956,approved; illicit,"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",InChIKey=LLPOLZWFYMWNKH-CMKMFDCUSA-N,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,"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/p+1/t11-,12+,17-,18-/m0/s1",O1c(c(c([H])c2[H])OC([H])([H])[H])c(c2C3([H])[H])[C@@](C([H])([H])C([H])([H])[N@@+]4([H])C([H])([H])[H])([C@]1([H])C(C([H])([H])C5([H])[H])=O)[C@]5([H])[C@@]34[H],-11.0941,0.624149,0.18615,FALSE
667,Orciprenaline,DB00816,approved,"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",InChIKey=LMOINURANNBYCM-UHFFFAOYSA-N,CC(C)NCC(O)C1=CC(O)=CC(O)=C1,"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/p+1/t11-/m0/s1",O([H])[C@]([H])(c1c([H])c(c([H])c(c1[H])O[H])O[H])C([H])([H])[N+]([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],-11.0995,0.623894,0.186074,FALSE
804,Pindolol,DB00960,approved,"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",InChIKey=JZQKKSLKJUAGIC-UHFFFAOYSA-N,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2,"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/p+1/t11-/m0/s1",O(c1c([H])c([H])c([H])c2c1c([H])c([H])n2[H])C([H])([H])[C@]([H])(C([H])([H])[N+]([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])O[H],-11.2247,0.618006,0.184318,FALSE
1372,Nilvadipine,DB06712,approved,"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",InChIKey=FAIIFDPAEUKBEP-UHFFFAOYSA-N,COC(=O)C1=C(NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C)C#N,"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/h5-8,10,16,24H,1-4H3/b19-15+/t16-/m1/s1",C([H])([H])([H])C(=NC(C#N)=C1C(OC([H])([H])[H])=O)\C(=C(/OC([H])(C([H])([H])[H])C([H])([H])[H])\O[H])\[C@@]1([H])c2c([H])c([H])c([H])c([N+]([O-])=O)c2[H],-11.3354,0.612821,0.182771,FALSE
472,Furazolidone,DB00614,approved,"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+",InChIKey=PLHJDBGFXBMTGZ-WEVVVXLNSA-N,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,"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",O1C(N(C([H])([H])C1([H])[H])N=C([H])c2c([H])c([H])c([N+](=O)[O-])o2)=O,-11.3383,0.612687,0.182731,FALSE
258,Amlodipine,DB00381,approved,"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",InChIKey=HTIQEAQVCYTUBX-UHFFFAOYSA-N,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC,"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/h5-8,17,25H,4,9-11,22H2,1-3H3/p+1/b20-18+/t17-/m1/s1",Clc1c([H])c([H])c([H])c([H])c1[C@]([H])(C(C(=O)OC([H])([H])[H])=C2C([H])([H])[H])\C(=C(/O[H])\OC([H])([H])C([H])([H])[H])\C(C([H])([H])OC([H])([H])C([H])([H])[N+]([H])([H])[H])=N2,-11.53,0.60375,0.180066,FALSE
949,Nifedipine,DB01115,approved,"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",InChIKey=HYIMSNHJOBLJNT-UHFFFAOYSA-N,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC,"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/h5-8,15,20H,1-4H3/b16-13+/t15-/m1/s1",O(C([H])([H])[H])C(C(=C1C([H])([H])[H])[C@]([H])(c2c([H])c([H])c([H])c([H])c2[N+](=O)[O-])\C(=C(/O[H])\OC([H])([H])[H])\C(C([H])([H])[H])=N1)=O,-11.6912,0.596276,0.177837,FALSE
215,Atenolol,DB00335,approved,"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)",InChIKey=METKIMKYRPQLGS-UHFFFAOYSA-N,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1,"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)/p+1/t12-/m0/s1",O(c1c([H])c([H])c(C([H])([H])C(N([H])[H])=O)c([H])c1[H])C([H])([H])[C@]([H])(C([H])([H])[N+]([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])O[H],-11.744,0.593834,0.177109,FALSE
149,Metoprolol,DB00264,approved; investigational,"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",InChIKey=IUBSYMUCCVWXPE-UHFFFAOYSA-N,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,"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/p+1/t14-/m1/s1",O(c1c([H])c([H])c(c([H])c1[H])C([H])([H])C([H])([H])OC([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[N+]([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])O[H],-11.7487,0.593617,0.177044,FALSE
895,Praziquantel,DB01058,approved,"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",InChIKey=FSVJFNAIGNNGKK-UHFFFAOYSA-N,O=C(C1CCCCC1)N1CC2N(CCC3=CC=CC=C23)C(=O)C1,"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",O=C(C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])N(C([H])([H])C2=O)C([H])([H])[C@@]([H])(c3c(c([H])c([H])c([H])c3[H])C([H])([H])C4([H])[H])N24,-11.7568,0.593245,0.176933,FALSE
1110,Oxtriphylline,DB01303,approved,"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",InChIKey=RLANKEDHRWMNRO-UHFFFAOYSA-M,C[N+](C)(C)CCO.CN1C2=C([N-]C=N2)C(=O)N(C)C1=O,"InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9,12)",c1(C(=O)N(C([H])([H])[H])C(=O)N2C([H])([H])[H])c2[n+]([H])c([H])[n-]1,-11.7741,0.592446,0.176694,FALSE
268,Nimodipine,DB00393,approved,"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",InChIKey=UIAGMCDKSXEBJQ-UHFFFAOYSA-N,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C,"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/h6-8,11-12,19,24H,9-10H2,1-5H3/b20-17+/t19-/m0/s1",O(C([H])(C([H])([H])[H])C([H])([H])[H])C(C(=C1C([H])([H])[H])[C@@]([H])(c2c([H])c([H])c([H])c(c2[H])[N+](=O)[O-])\C(=C(/O[H])\OC([H])([H])C([H])([H])OC([H])([H])[H])\C(C([H])([H])[H])=N1)=O,-11.8074,0.590911,0.176237,FALSE
1179,Alizapride,DB01425,approved,"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)",InChIKey=KSEYRUGYKHXGFW-UHFFFAOYSA-N,COC1=CC2=NNN=C2C=C1C(=O)NCC1CCCN1CC=C,"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)/p+1/t11-/m0/s1",O=C(c1c([H])c(c(c([H])c1OC([H])([H])[H])n([H])n2)n2)N([H])C([H])([H])[C@]3([H])C([H])([H])C([H])([H])C([H])([H])[N@@+]3([H])C([H])([H])C([H])=C([H])[H],-11.8926,0.586996,0.175069,FALSE
695,Nalbuphine,DB00844,approved,"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",InChIKey=NETZHAKZCGBWSS-CEDHKZHLSA-N,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5,"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/p+1/t15-,16+,19-,20-,21+/m0/s1","c12c(c3c(O[H])c([H])c1[H])[C@@](C([H])([H])C([H])([H])[N@@+]4([H])C([H])([H])C5([H])C([H])([H])C([H])([H])C5([H])[H])([C@@]([H])(O3)[C@@]([H])(O[H])C([H])([H])C6([H])[H])[C@]6(O[H])[C@@]4([H])C2([H])[
H]",-11.9098,0.586204,0.174833,FALSE
470,Bisoprolol,DB00612,approved,"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",InChIKey=VHYCDWMUTMEGQY-UHFFFAOYSA-N,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1,"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/p+1/t17-/m0/s1",O(c1c([H])c([H])c(c([H])c1[H])C([H])([H])OC([H])([H])C([H])([H])OC([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[N+]([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])O[H],-11.9514,0.584296,0.174264,FALSE
508,Dyphylline,DB00651,approved,"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",InChIKey=KSCFJBIXMNOVSH-UHFFFAOYSA-N,CN1C2=C(N(CC(O)CO)C=N2)C(=O)N(C)C1=O,"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/t6-/m0/s1",O([H])[C@]([H])(C([H])([H])O[H])C([H])([H])n1c([H])nc2c1C(N(C([H])([H])[H])C(N2C([H])([H])[H])=O)=O,-12.0189,0.581205,0.173342,FALSE
721,Terbutaline,DB00871,approved,"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",InChIKey=XWTYSIMOBUGWOL-UHFFFAOYSA-N,CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1,"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/p+1/t11-/m0/s1",O([H])[C@]([H])(c1c([H])c(c([H])c(c1[H])O[H])O[H])C([H])([H])[N+]([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],-12.0571,0.579462,0.172822,FALSE
875,Procainamide,DB01035,approved,"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)",InChIKey=REQCZEXYDRLIBE-UHFFFAOYSA-N,CCN(CC)CCNC(=O)C1=CC=C(N)C=C1,"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)/p+1",O=C(c1c([H])c([H])c(c([H])c1[H])N([H])[H])N([H])C([H])([H])C([H])([H])[N+]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],-12.0625,0.579214,0.172748,FALSE
266,Sulpiride,DB00391,approved,"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)",InChIKey=BGRJTUBHPOOWDU-UHFFFAOYSA-N,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O,"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)/p+1/t11-/m0/s1",S(c(c([H])c([H])c(c1C(N([H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])C([H])([H])[N@+]2([H])C([H])([H])C([H])([H])[H])=O)OC([H])([H])[H])c1[H])(N([H])[H])(=O)=O,-12.5125,0.558833,0.16667,FALSE
1337,Amisulpride,DB06288,approved; investigational,"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)",InChIKey=NTJOBXMMWNYJFB-UHFFFAOYSA-N,CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC,"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)/p+1/t12-/m0/s1",S(C([H])([H])C([H])([H])[H])(c(c(c([H])c(c1C(N([H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])C([H])([H])[N@@+]2([H])C([H])([H])C([H])([H])[H])=O)OC([H])([H])[H])N([H])[H])c1[H])(=O)=O,-12.5286,0.558111,0.166454,FALSE
958,Tolbutamide,DB01124,approved,"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)",InChIKey=JLRGJRBPOGGCBT-UHFFFAOYSA-N,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1,"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)/p-1",S(c1c([H])c([H])c(C([H])([H])[H])c([H])c1[H])([N-]C(N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=O)(=O)=O,-12.6448,0.552904,0.164901,FALSE
218,Omeprazole,DB00338,approved; investigational,"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)",InChIKey=SUBDBMMJDZJVOS-UHFFFAOYSA-N,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C,"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)/p+1/t24-/m1/s1",S(c1n([H])c(c([H])c([H])c(c2[H])OC([H])([H])[H])c2n1)(C([H])([H])c3c(C([H])([H])[H])c(c(C([H])([H])[H])c([H])[n+]3[H])OC([H])([H])[H])=O,-12.7076,0.550102,0.164065,FALSE
590,Esomeprazole,DB00736,approved; investigational,"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-/m1/s1",InChIKey=SUBDBMMJDZJVOS-XMMPIXPASA-N,COC1=CC2=C(NC(=N2)[S@](=O)CC2=NC=C(C)C(OC)=C2C)C=C1,"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)/p+1/t24-/m1/s1",c1([H])[n+]([H])c(C([H])([H])S(c2nc(c([H])c(OC([H])([H])[H])c([H])c3[H])c3n2[H])=O)c(C([H])([H])[H])c(OC([H])([H])[H])c1C([H])([H])[H],-12.7076,0.550102,0.164065,FALSE
551,Furosemide,DB00695,approved,"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)",InChIKey=ZZUFCTLCJUWOSV-UHFFFAOYSA-N,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O,"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)/p-1",Clc(c([H])c1N([H])C([H])([H])c2c([H])c([H])c([H])o2)c(c([H])c1C(=O)[O-])S(N([H])[H])(=O)=O,-12.9081,0.541195,0.161409,FALSE
528,Chlorpropamide,DB00672,approved,"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)",InChIKey=RKWGIWYCVPQPMF-UHFFFAOYSA-N,CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1,"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)/p-1",Clc(c([H])c([H])c1S([N-]C(N([H])C([H])([H])C([H])([H])C([H])([H])[H])=O)(=O)=O)c([H])c1[H],-13.3693,0.520979,0.15538,FALSE
571,Norethindrone,DB00717,approved,"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",InChIKey=VIKNJXKGJWUCNN-XGXHKTLJSA-N,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H],"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",O([H])[C@@](C#C[H])(C([H])([H])C1([H])[H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]([H])([C@]2([H])C(=C([H])C(C([H])([H])C2([H])[H])=O)C([H])([H])C3([H])[H])[C@@]34[H])[C@@]14[H],-13.5339,0.513852,0.153254,FALSE
657,Pentoxifylline,DB00806,approved; investigational,"InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3",InChIKey=BYPFEZZEUUWMEJ-UHFFFAOYSA-N,CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C,"InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3",O=C1c2c(nc([H])n2C([H])([H])[H])N(C([H])([H])[H])C(N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])=O)=O,-13.9674,0.533661,0.159162,FALSE
385,Carteolol,DB00521,approved,"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)",InChIKey=LWAFSWPYPHEXKX-UHFFFAOYSA-N,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2,"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)/p+1/t11-/m0/s1",O(c1c([H])c([H])c([H])c2c1C([H])([H])C([H])([H])C(N2[H])=O)C([H])([H])[C@]([H])(C([H])([H])[N+]([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])O[H],-13.9855,0.532125,0.158704,FALSE
1195,Fenethylline,DB01482,approved,"InChI=1S/C18H23N5O2.ClH/c1-13(11-14-7-5-4-6-8-14)19-9-10-23-12-20-16-15(23)17(24)22(3)18(25)21(16)2;/h4-8,12-13,19H,9-11H2,1-3H3;1H",InChIKey=MVXGSLGVWBVZCA-UHFFFAOYSA-N,Cl.CC(CC1=CC=CC=C1)NCCN1C=NC2=C1C(=O)N(C)C(=O)N2C,"InChI=1S/C18H23N5O2/c1-13(11-14-7-5-4-6-8-14)19-9-10-23-12-20-16-15(23)17(24)22(3)18(25)21(16)2/h4-8,12-13,19H,9-11H2,1-3H3/p+1/t13-/m1/s1",O=C(c1c2nc([H])n1C([H])([H])C([H])([H])[N+]([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])c3c([H])c([H])c([H])c([H])c3[H])N(C([H])([H])[H])C(N2C([H])([H])[H])=O,-14.1101,0.482475,0.143896,FALSE
364,Oxycodone,DB00497,approved; illicit; investigational,"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",InChIKey=BRUQQQPBMZOVGD-XFKAJCMBSA-N,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,"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/p+1/t13-,16+,17+,18-/m1/s1",O1c(c(c([H])c2[H])OC([H])([H])[H])c(c2C3([H])[H])[C@@](C([H])([H])C([H])([H])[N@@+]4([H])C([H])([H])[H])([C@]1([H])C(C([H])([H])C5([H])[H])=O)[C@@]5([C@@]34[H])O[H],-14.3517,0.474004,0.141369,FALSE
554,Nitrofurantoin,DB00698,approved,"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-",InChIKey=NXFQHRVNIOXGAQ-OQFOIZHKSA-N,[O-][N+](=O)C1=CC=C(O1)\C=N/N1CC(=O)NC1=O,"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)/p-1/b9-3-",o1c(c([H])c([H])c1\C([H])=N/N2C([N-]C(C2([H])[H])=O)=O)[N+](=O)[O-],-14.3775,0.473079,0.141094,FALSE
1041,Levobunolol,DB01210,approved,"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",InChIKey=IXHBTMCLRNMKHZ-LBPRGKRZSA-N,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O,"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/p+1/t12-/m0/s1",O(C([H])([H])[C@]([H])(C([H])([H])[N+]([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])O[H])c1c([H])c([H])c([H])c(C(C([H])([H])C([H])([H])C2([H])[H])=O)c12,-14.5163,0.468052,0.139594,FALSE
1140,Penbutolol,DB01359,approved; investigational,"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",InChIKey=KQXKVJAGOJTNJS-HNNXBMFYSA-N,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1,"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/p+1/t15-/m0/s1",O(C([H])([H])[C@]([H])(C([H])([H])[N+]([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])O[H])c1c([H])c([H])c([H])c([H])c1C2([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H],-15.7005,0.427773,0.127581,FALSE
1060,Metoclopramide,DB01233,approved; investigational,"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)",InChIKey=TTWJBBZEZQICBI-UHFFFAOYSA-N,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC,"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)/p+1",Clc(c(c([H])c1OC([H])([H])[H])N([H])[H])c([H])c1C(N([H])C([H])([H])C([H])([H])[N+]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])=O,-15.734,0.426363,0.127161,FALSE
86,Caffeine,DB00201,approved,"InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3",InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N,CN1C=NC2=C1C(=O)N(C)C(=O)N2C,"InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3",O=C(c1c2nc([H])n1C([H])([H])[H])N(C([H])([H])[H])C(N2C([H])([H])[H])=O,-16.1006,0.411339,0.12268,FALSE
891,Nitrendipine,DB01054,approved,"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",InChIKey=PVHUJELLJLJGLN-UHFFFAOYSA-N,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC,"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/h6-9,16,22H,5H2,1-4H3/b18-15+/t16-/m1/s1",O(C([H])([H])C([H])([H])[H])\C(=C(/C(C([H])([H])[H])=N1)\[C@]([H])(c2c([H])c([H])c([H])c(c2[H])[N+](=O)[O-])C(C(=O)OC([H])([H])[H])=C1C([H])([H])[H])\O[H],-16.1733,0.408436,0.121814,FALSE
335,Quinine,DB00468,approved,"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",InChIKey=LOUPRKONTZGTKE-WZBLMQSHSA-N,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,"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/p+1/t13-,14-,19-,20+/m0/s1",c([H])(c(n1)c(c(c([H])c1[H])[C@@]([H])(O[H])[C@@]2([H])[N@+]([H])(C3([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@@]3([H])C([H])=C([H])[H])C2([H])[H])c4[H])c([H])c4OC([H])([H])[H],-16.2251,0.406385,0.121203,FALSE
754,Quinidine,DB00908,approved,"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",InChIKey=LOUPRKONTZGTKE-LHHVKLHASA-N,[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1,"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/p+1/t13-,14-,19+,20-/m0/s1",O([H])[C@@]([H])(c(c([H])c([H])n1)c2c1c([H])c([H])c(c2[H])OC([H])([H])[H])[C@@]3([H])C([H])([H])[C@]([H])(C([H])([H])C([H])([H])[N@+]34[H])[C@@]([H])(C([H])=C([H])[H])C4([H])[H],-16.2251,0.406385,0.121203,FALSE
1130,Quinidine barbiturate,DB01346,approved,"InChI=1S/C20H24N2O2.C12H12N2O3/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;1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;3-
7H,2H2,1H3,(H2,13,14,15,16,17)",InChIKey=YHRUERMOPBDCFD-UHFFFAOYSA-N,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1.COC1=CC2=C(C=CN=C2C=C1)C(O)C1CC2CCN1CC2C=C,"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/p+1/t13-,14-,19-,20-/m1/s1",C([H])([H])([H])Oc1c([H])c([H])c(c2c1[H])nc([H])c([H])c2[C@@]([H])(O[H])[C@]3([H])[N@@+]([H])(C([H])([H])[C@@]([H])(C([H])=C([H])[H])[C@@]4([H])C3([H])[H])C([H])([H])C4([H])[H],-16.2251,0.406385,0.121203,FALSE
559,Naltrexone,DB00704,approved; investigational,"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",InChIKey=DQCKKXVULJGBQN-XFWGSAIBSA-N,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]1(O)CCC2=O,"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/p+1/t15-,18+,19+,20-/m1/s1",O1c(c(c([H])c2[H])O[H])c(c2C3([H])[H])[C@@](C([H])([H])C([H])([H])[N@@+]4([H])C([H])([H])C5([H])C([H])([H])C5([H])[H])([C@]1([H])C(C([H])([H])C6([H])[H])=O)[C@@]6([C@@]34[H])O[H],-16.2587,0.405056,0.120806,FALSE
1023,Oxymorphone,DB01192,approved; investigational,"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",InChIKey=UQCNKQCJZOAFTQ-ISWURRPUSA-N,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,"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/p+1/t12-,15+,16+,17-/m1/s1",O1c(c(c([H])c2[H])O[H])c(c2C3([H])[H])[C@@](C([H])([H])C([H])([H])[N@@+]4([H])C([H])([H])[H])([C@]1([H])C(C([H])([H])C5([H])[H])=O)[C@@]5([C@@]34[H])O[H],-16.3084,0.403102,0.120223,FALSE
716,Alprenolol,DB00866,approved,"InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3",InChIKey=PAZJSJFMUHDSTF-UHFFFAOYSA-N,CC(C)NCC(O)COC1=CC=CC=C1CC=C,"InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3/p+1/t14-/m0/s1",O(c1c([H])c([H])c([H])c([H])c1C([H])([H])C([H])=C([H])[H])C([H])([H])[C@]([H])(C([H])([H])[N+]([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])O[H],-16.8634,0.381901,0.1139,FALSE
161,Theophylline,DB00277,approved,"InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)",InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N,CN1C2=C(NC=N2)C(=O)N(C)C1=O,"InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)/p+1",O=C(c1c2[n+]([H])c([H])n1[H])N(C([H])([H])[H])C(N2C([H])([H])[H])=O,-17.1056,0.372959,0.111233,FALSE
1034,Nadolol,DB01203,approved,"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",InChIKey=VWPOSFSPZNDTMJ-UCWKZMIHSA-N,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2,"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/p+1/t12-,14+,15-/m0/s1",O([H])[C@@]1([H])C([H])([H])c2c(c([H])c([H])c([H])c2OC([H])([H])[C@]([H])(C([H])([H])[N+]([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])O[H])C([H])([H])[C@@]1([H])O[H],-17.2195,0.368814,0.109997,FALSE
357,Buspirone,DB00490,approved; investigational,"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",InChIKey=QWCRAEMEVRGPNT-UHFFFAOYSA-N,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1,"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/p+1","O=C1C([H])([H])C2(C([H])([H])C(N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+]3([H])C([H])([H])C([H])([H])N(c4nc([H])c([H])c([H])n4)C([H])([H])C3([H])[H])=O)C([H])([H])C([H])([H])C([H])([H])C2([H])
[H]",-17.6831,0.352308,0.105074,FALSE
1014,Naloxone,DB01183,approved,"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",InChIKey=UZHSEJADLWPNLE-GRGSLBFTSA-N,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC=C)[C@]([H])(C4)[C@]1(O)CCC2=O,"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/p+1/t14-,17+,18+,19-/m1/s1",O1c(c(c([H])c2[H])O[H])c(c2C3([H])[H])[C@@](C([H])([H])C([H])([H])[N@@+]4([H])C([H])([H])C([H])=C([H])[H])([C@]1([H])C(C([H])([H])C5([H])[H])=O)[C@@]5([C@@]34[H])O[H],-18.9625,0.309521,0.0923133,FALSE
250,Timolol,DB00373,approved,"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",InChIKey=BLJRIMJGRPQVNF-UHFFFAOYSA-N,CC(C)(C)NCC(O)COC1=NSN=C1N1CCOCC1,"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/p+1/t10-/m0/s1",c1(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])nsnc1OC([H])([H])[C@@]([H])(O[H])C([H])([H])[N+]([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],-19.9146,0.28015,0.0835534,FALSE