| name,smiles,p_np | |
| elopiprazole,C1=C(C2=C(C=C1)C=CO2)N5CCN(CC3=CC=C([NH]3)C4=CC=C(C=C4)F)CC5,1 | |
| elanzepine,C1=CC(=CC3=C1\C(C2=CC=CC=C2N3)=C/CN(CC)CC)Cl,1 | |
| edaravone,C2=C(N1N=C(C)CC1=O)C=CC=C2,1 | |
| eclanamine,[C@H]2(N(C1=CC=C(C(=C1)Cl)Cl)C(CC)=O)[C@@H](CCC2)N(C)C,1 | |
| dupracetam,C(N1C(CCC1)=O)C(NNC(CN2C(CCC2)=O)=O)=O,1 | |
| duoperone,C1=C(C(F)(F)F)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN5CCC(C(C4=CC=C(F)C=C4)=O)CC5,1 | |
| duloxetine,C1=CC=C3C(=C1OC(C2=CC=CS2)CCNC)C=CC=C3,1 | |
| doxapram,C1=CC=CC=C1C2(C(CN(C2=O)CC)CCN3CCOCC3)C4=CC=CC=C4,1 | |
| dopamantine,C4=C(CCNC(C12CC3CC(C1)CC(C2)C3)=O)C=CC(=C4O)O,1 | |
| donepezil,[H+].C1=C(OC)C(=CC2=C1C(=O)C(C2)CC3CCN(CC3)CC4=CC=CC=C4)OC.[Cl-],1 | |
| domoprednate,[C@]4([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@H](C3)O)CCC4)C)(OC(CCC)=O)C(C)=O,1 | |
| dizocilpine(MK-801),C1=CC=CC2=C1C3(C4=C(CC2N3)C=CC=C4)C,1 | |
| divaplon,C1=C(N=C2[N]1C(=C(CC)C(=N2)OC)C)C(C3=CC=CC=C3)=O,1 | |
| dimiracetam,O=C2N1C(NC(=O)C1)CC2,1 | |
| dimelazine,C1=CC=CC3=C1N(C2=C(C=CC=C2)S3)CC4(CN(C)CC4)C,1 | |
| difluanine(difluanazine),C4=C(C(C1=CC=C(C=C1)F)CCCN3CCN(CCNC2=CC=CC=C2)CC3)C=CC(=C4)F,1 | |
| didrovaltrate,[C@]23([C@@H]1[C@@H](C(=CO[C@H]1OC(=O)CC(C)C)COC(=O)CC(C)C)C[C@@H]2OC(=O)C)OC3,1 | |
| dexoxadrol(dioxadrolandlevoxadrol),[C@@H]1(NCCCC1)[C@@H]2OC(OC2)(C3=CC=CC=C3)C4=CC=CC=C4,1 | |
| deximafen(imafen),C3=C(C1N2C(=NC1)NCC2)C=CC=C3,1 | |
| dexamisole,[C@@H]3(C1=CC=CC=C1)CN2CCSC2=N3,1 | |
| dexamethasone-acefurate,[C@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@H]4C)C)(OC(C5=CC=CO5)=O)C(COC(C)=O)=O,1 | |
| detomidine,C2=C(CC1=CN=C[NH]1)C(=C(C=C2)C)C,1 | |
| demoxepam,C3=C(C1=C2C(=NC(=O)CN1O)C=CC(=C2)Cl)C=CC=C3,1 | |
| dazadrol,C1=CC(=CC=C1C(C2=NCCN2)(C3=NC=CC=C3)O)Cl,1 | |
| cyproximide(ciproximide),C1=CC(=CC=C1C23C(C(=O)NC2=O)C3)Cl,1 | |
| cyprolidol,C4=C(C(C2C(C1=CC=NC=C1)C2)(C3=CC=CC=C3)O)C=CC=C4,1 | |
| cycotiamine,C1=NC(=NC(=C1CN(C(/C)=C2\CCOC(=O)S2)C=O)N)C,1 | |
| cyclopregnol,[C@]23(C1(C(C1)CC2)[C@H](O)C[C@@H]4[C@@H]3CC[C@]5([C@H]4CC[C@@H]5C(=O)C)C)C,1 | |
| cyclarbamate,C1=CC=CC=C1NC(OCC3(COC(NC2=CC=CC=C2)=O)CCCC3)=O,1 | |
| crilvastatin,CC2(CC(OC(C1NC(=O)CC1)=O)CC(C2)C)C,1 | |
| cotinine,C1=CC=NC=C1C2N(C(=O)CC2)C,1 | |
| cortivazol,[C@H]26[C@H]1[C@@]([C@](C(COC(C)=O)=O)(O)[C@@H](C1)C)(C[C@@H]([C@@H]2[C@@]3(C(=CC4=C(C3)C=N[N]4C5=CC=CC=C5)C(=C6)C)C)O)C,1 | |
| cortisuzol,[C@H]37[C@H]2[C@@]([C@](C(COC(C1=CC(=CC=C1)[S](O)(=O)=O)=O)=O)(O)[C@@H](C2)C)(C[C@@H]([C@@H]3[C@@]4(C(=CC5=C(C4)C=N[N]5C6=CC=CC=C6)C(=C7)C)C)O)C,1 | |
| cogazocine,C1=C(O)C=CC4=C1C3(C(C(N(CC2CCC2)CC3)C4)(C)C)CC,1 | |
| clotiazepam,C1=C(CC)SC2=C1C(=NCC(N2C)=O)C3=CC=CC=C3Cl,1 | |
| cloprednol,[C@H]24[C@H]1[C@@]([C@](C(CO)=O)(O)CC1)(C[C@@H]([C@@H]2[C@@]3(C(=CC(=O)C=C3)C(=C4)Cl)C)O)C,1 | |
| cloperidone,C1=CC=CC4=C1C(N(CCCN3CCN(C2=CC(=CC=C2)Cl)CC3)C(N4)=O)=O,1 | |
| clodazon,C1=C(Cl)C=CC3=C1N(C2=CC=CC=C2)C(=O)N3CCCN(C)C,1 | |
| clidafidine,C1=C(C(=C(C=C1)Cl)NC2=NCCO2)Cl,1 | |
| clebopride,C1=C(C(=CC(=C1Cl)N)OC)C(NC3CCN(CC2=CC=CC=C2)CC3)=O,1 | |
| citatepine,C1=C(C#N)C=CC3=C1C4=C(C2=C(C=CC=C2)S3)CCN(CC4)C,1 | |
| ciprocinonide,[C@]34([C@H](C2[C@@](F)([C@@]1(C(=CC(=O)C=C1)[C@@H](F)C2)C)[C@@H](O)C3)C[C@H]5OC(O[C@@]45C(=O)COC(=O)C6CC6)(C)C)C,1 | |
| ciprazafone,C1=C(Cl)C=CC(=C1C(C2=C(C=CC=C2)Cl)=O)N(C(CNC3CC3)=O)C,1 | |
| cinoctramide,C1=C(C(=C(C=C1\C=C\C(N2CCCCCCC2)=O)OC)OC)OC,1 | |
| cilobamine,[C@@]1([C@H](C2CCC1CC2)NC(C)C)(C3=CC(=C(C=C3)Cl)Cl)O,1 | |
| ciclotizolam,C1=C(SC2=C1C(=NCC3=NN=C([N]23)C4CCCCC4)C5=CC=CC=C5Cl)Br,1 | |
| ciclesonide,[C@@]45([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@H](C3)O)C[C@H]4O[C@H](O5)C6CCCCC6)C)C(COC(C(C)C)=O)=O,1 | |
| chromocarb,C1=C2C(=CC=C1)C(C=C(O2)C(O)=O)=O,1 | |
| chloralose,[C@@H]2(OC1O[C@@H](O[C@@H]1[C@H]2O)C(Cl)(Cl)Cl)[C@H](O)CO,1 | |
| cetohexazine,CC1=CC(=NNC1=O)C,1 | |
| cerivastatin,[C@@H](/C=C/C1=C(N=C(C(=C1C2=CC=C(C=C2)F)COC)C(C)C)C(C)C)(C[C@H](CC(O)=O)O)O,1 | |
| celucloral,OC1OC(COCCOC(O)C(Cl)(Cl)Cl)C(OC2OC(COCCOCCOC(O)C(Cl)(Cl)Cl)CC(OC(O)C(Cl)(Cl)Cl)C2O)C(OCCOCCOC(O)C(Cl)(Cl)Cl)C1O,1 | |
| cebaracetam,C1=CC(=CC=C1C3CN(CC(N2CC(NCC2)=O)=O)C(C3)=O)Cl,1 | |
| caroxazone,C1=CC=CC2=C1CN(CC(N)=O)C(O2)=O,1 | |
| carmantadine,O=C(C4N(C12CC3CC(C1)CC(C2)C3)CC4)O,1 | |
| carburazepam,C1=C(Cl)C=CC2=C1C(N(CC(=O)N2C)C(N)=O)C3=CC=CC=C3,1 | |
| camphor,CC12C(C(CC1=O)CC2)(C)C,1 | |
| butorphanol,[C@]235[C@]([C@H](N(CC1CCC1)CC2)CC4=C3C=C(O)C=C4)(CCCC5)O,1 | |
| brofoxine,C1=CC(=CC2=C1NC(=O)OC2(C)C)Br,1 | |
| blonanserin,C1=C(C3=C(N=C1N2CCN(CC)CC2)CCCCCC3)C4=CC=C(F)C=C4,1 | |
| bisbentiamine,C1=NC(=NC(=C1CN(C(=C(SSC(=C(\C)N(C=O)CC2=C(N)N=C(C)N=C2)/CCOC(=O)C3=CC=CC=C3)/CCOC(=O)C4=CC=CC=C4)\C)C=O)N)C,1 | |
| biriperone,C1=CC=CC2=C1C4=C([NH]2)CN3CCN(CC3C4)CCCC(C5=CC=C(C=C5)F)=O,1 | |
| bipenamol,S1[C@H]4N(CC1(C2CN3[C@H](S2)CC3=O)O)C(C4)=O,1 | |
| biotin,C(C2C1C(NC(N1)=O)CS2)CCCC(O)=O,1 | |
| binospirone,O=C2CC1(CCCC1)CC(=O)N2CCNCC4COc3ccccc3O4,1 | |
| betamethasone-acibutate,[C@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@@H]4C)C)(OC(C5=CC=CC=C5)=O)C(CO)=O,1 | |
| bervastatin,[C@H](O)(/C=C/C1=C(C3=C(OC12CCCC2)C=CC=C3)C4=CC=C(F)C=C4)C[C@H](O)CC(OCC)=O,1 | |
| benzindopyrine,[Cl].C1=CC=CC2=C1[N](C=C2CCC3=CC=NC=C3)CC4=CC=CC=C4,1 | |
| bentiamine,C3=C(C(SC(/CCOC(C1=CC=CC=C1)=O)=C(N(CC2=C(N=C(N=C2)C)N)C=O)/C)=O)C=CC=C3,1 | |
| bentazepam,C4=C(C2=C1C3=C(SC1=NC(=O)CN2)CCCC3)C=CC=C4,1 | |
| benfotiamine,C2=C(CN(C(=C(SC(=O)C1=CC=CC=C1)/CCO[P](=O)(O)O)/C)C=O)C(=NC(=N2)C)N,1 | |
| bemegride,C(C1(CC(NC(C1)=O)=O)C)C,1 | |
| batelapine,C1=CC=CC3=C1N=C([N]2C(=NC(=N2)C)C3)N4CCN(C)CC4,1 | |
| bamifylline,C1=CC=CC=C1CC2=NC3=C([N]2CCN(CCO)CC)C(N(C)C(N3C)=O)=O,1 | |
| balaperidone,[C@H]13[C@H](C[C@@H]1C2=CC=C(F)C=C2)CN(C3)CCN4C(=O)C5=C(NC4=O)C=CC=C5,1 | |
| azipramine,CN(CCc2cc3cccc4CCc1ccccc1n2c34)Cc5ccccc5,1 | |
| azepindole,C1=CC=CC2=C1[N]3C(=C2)CNCCC3,1 | |
| azaquinzole,C1=CC=CC2=C1C3N(CC2)CCNC3,1 | |
| azaloxan,O=C1NCCN1C4CCN(CCC3COc2ccccc2O3)CC4,1 | |
| azacyclonol,C3=C(C(O)(C1=CC=CC=C1)C2CCNCC2)C=CC=C3,1 | |
| azabuperone,C1=CC(=CC=C1C(CCCN2CC3N(CC2)CCC3)=O)F,1 | |
| azabon,C1=CC(=CC=C1[S](N2CC3CCC(C2)CC3)(=O)=O)N,1 | |
| axamozide,C1=CC(=CC5=C1N(C4CCN(CC3OC2=C(C=CC=C2)OC3)CC4)C(N5)=O)Cl,1 | |
| ascorbic-acid,C(O)C(O)C1OC(=C(O)C1=O)O,1 | |
| aripiprazole,C1=C4C(=CC=C1OCCCCN3CCN(C2=CC=CC(=C2Cl)Cl)CC3)CCC(N4)=O,1 | |
| anseculin,COc2cc1oc(=O)c(C)c(C)c1cc2OCCCN3CCN(CC3)c4ccccc4OC,1 | |
| aniracetam,C1=CC(=CC=C1C(N2C(CCC2)=O)=O)OC,1 | |
| anileridine,C3=C(CCN1CCC(CC1)(C2=CC=CC=C2)C(OCC)=O)C=CC(=C3)N,1 | |
| amphenidone,C1=C(C=CC=C1N2C(C=CC=C2)=O)N,1 | |
| amperozide,C3=C(C(C1=CC=C(C=C1)F)CCCN2CCN(C(NCC)=O)CC2)C=CC(=C3)F,1 | |
| amesergide,[C@H]4(CC3C2=C1C(=C[N](C1=CC=C2)C(C)C)CC3N(C4)C)C(NC5CCCCC5)=O,1 | |
| amcinonide,[C@@]45([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@H]4OC6(O5)CCCC6)C)C(COC(C)=O)=O,1 | |
| amcinafide,[C@H]24C([C@@]1(O[C@@](O[C@@H]1C2)(C3=CC=CC=C3)C)C(=O)CO)(C[C@H](O)[C@@]5(F)C4CCC6=CC(=O)C=CC56C)C,1 | |
| alrestatin,C1=CC=C3C2=C1C(N(CC(O)=O)C(C2=CC=C3)=O)=O,1 | |
| aloracetam,C1=C([N](C(=C1C=O)C)CCNC(C)=O)C,1 | |
| alonimid,C1=CC=CC3=C1C2(C(NC(=O)CC2)=O)CCC3=O,1 | |
| alnespirone,[H+].C4=C3OCC(N(CCCCN1C(=O)CC2(CC1=O)CCCC2)CCC)CC3=C(OC)C=C4.[Cl-],1 | |
| alentemol,C1=C3C2=C(C=C1O)C=CC=C2CC(C3)N(CCC)CCC,1 | |
| adatanserin,C1=NC(=NC=C1)N5CCN(CCNC(C23CC4CC(C2)CC(C3)C4)=O)CC5,1 | |
| adafenoxate,C1=CC(=CC=C1OCC(OCCNC23CC4CC(C2)CC(C3)C4)=O)Cl,1 | |
| acetorphan/racecadotril/ecadotril,C2=C(CC(C(NCC(OCC1=CC=CC=C1)=O)=O)CSC(C)=O)C=CC=C2,1 | |
| acefurtiamine,C2=C(CN(C(=C(SC(=O)C1=CC=CO1)\CCOC(=O)COC(=O)C)/C)C=O)C(=NC(=N2)C)N,1 | |
| gacyclidine,[C@@]3(C1=CC=CS1)(N2CCCCC2)[C@H](CCCC3)C,1 | |
| zorubicin,[Cl-].COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)/C(C)=N/NC(=O)c6ccccc6.[H+],0 | |
| xantocillin,Oc1ccc(cc1)/C=C([N+]#[C-])/C(=C/c2ccc(O)cc2)[N+]#[C-],0 | |
| virginiamycin-factor-m1,CC(C)C1OC(=O)C2=CCCN2C(=O)c3coc(CC(=O)CC(O)\C=C(C)/C=C\CNC(=O)\C=C/C1C)n3,0 | |
| trospectomycin,CCCC[C@@H]1CC(=O)[C@]2(O)O[C@@H]3[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@H]3O[C@@H]2O1,0 | |
| tobicillin,CC(C)C(=O)OCc1cccc(OC(=O)[C@@H]2N3[C@H](SC2(C)C)[C@H](NC(=O)Cc4ccccc4)C3=O)c1,0 | |
| thiphencillin,CC1(C)SC2C(NC(=O)CSc3ccccc3)C(=O)N2C1C(O)=O,0 | |
| teicoplanin,CCCCCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc2c3Oc4ccc(C[C@H]5NC(=O)[C@H](N)c6ccc(O)c(Oc7cc(O)cc(c7)[C@H](NC5=O)C(=O)N[C@H]8C(=O)N[C@H]9C(=O)N[C@@H]([C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10NC(C)=O)c%11ccc(Oc2cc8c3)c(Cl)c%11)C(=O)N[C@@H](C(O)=O)c%12cc(O)cc(O[C@H]%13O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]%13O)c%12c%14cc9ccc%14O)c6)cc4Cl,0 | |
| tazobactam,C[C@]1(Cn2ccnn2)[C@@H](N3[C@@H](CC3=O)[S]1(=O)=O)C(O)=O,0 | |
| talampicillin,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OC4OC(=O)c5ccccc45,0 | |
| tacrolimus,CO[C@@H]1C[C@@H](CC[C@H]1O)/C=C(C)/[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@H]([C@H](C[C@@H](C)CC(=C/[C@@H](CC=C)C(=O)C[C@H](O)[C@H]2C)/C)OC)[C@H](C[C@H]4C)OC,0 | |
| sultamicillin,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O.CC4(C)[C@@H](N5[C@@H](CC5=O)[S]4(=O)=O)C(O)=O,0 | |
| sulopenem,C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(O)=O)SC3CC[S](=O)C3,0 | |
| spiramycin,COC1C(O)CC(=O)OC(C)C\C=C\C=C\C(OC2CCC(C(C)O2)N(C)C)C(C)CC(CC=O)C1OC3OC(C)C(OC4CC(C)(O)C(O)C(C)O4)C(C3O)N(C)C,0 | |
| sedecamycin,CC1C2CC(OC(C)=O)\C=C\C(=C\CC(O)/C=C/C(=C/C(NC(=O)C(C)=O)C(C)(C(=O)O2)C1=O)C)C,0 | |
| sanfetrinem,COC1CCCC2C3C(C(C)O)C(=O)N3C(=C12)C([O-])=O,0 | |
| rotamicillin,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)Cc3ccc(cc3)C4=NCCCN4)c5ccccc5)C(=O)N2[C@H]1C(O)=O,0 | |
| rodorubicin,CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@@H]4O[C@H]5CC(=O)[C@H](C)O[C@H]5O[C@@H]4[C@H](C)O3)[C@H](C)O2)N(C)C)c6c(O)c7C(=O)c8c(O)cccc8C(=O)c7c(O)c6[C@H]1O[C@H]9C[C@@H]([C@H](O)[C@H](C)O9)N(C)C,0 | |
| ritipenem,[Na+].C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C([O-])=O)COC(N)=O,0 | |
| rifaximin,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)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)c5n6ccc(C)cc6nc5c4c3C2=O,0 | |
| rifapentine,CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4C(=C(NC(=O)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(=C/NN5CCN(CC5)C6CCCC6)\C(=O)c4c3C2=O)O,0 | |
| rifampin,COC1C=COC5(C)Oc4c(C)c(O)c3c(O)c(NC(=O)C(=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C)c(C=NN2CCN(C)CC2)c(O)c3c4C5=O,0 | |
| rifamexil,CCN(CC)c1sc2c3NC(=O)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](C)[C@@H](OC)/C=C/O[C@@]4(C)Oc5c(C)c(O)c(c3O)c(c2n1)c5C4=O)/C,0 | |
| rifabutin,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4C(=O)C(=C5NC6(CCN(CC6)CC(C)C)N=C5c4c3C2=O)NC(=O)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,0 | |
| quinacillin,CC1(C)S[C@@H]2[C@H](NC(=O)c3nc4ccccc4nc3C(O)=O)C(=O)N2[C@H]1C(O)=O,0 | |
| propafenone,CCCNCC(O)COc1ccccc1C(=O)CCc2ccccc2,0 | |
| prazocillin,Cc1cnn(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c4c(Cl)cccc4Cl,0 | |
| piroxicillin,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)NC3=CN=C(NC3=O)Nc4ccc(cc4)[S](N)(=O)=O)c5ccc(O)cc5)C(=O)N2[C@H]1C(O)=O,0 | |
| piridicillin,[Na+].CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)C3=CC=C(NC3=O)c4ccc(cc4)[S](=O)(=O)N(CCO)CCO)c5ccc(O)cc5)C(=O)N2[C@H]1C([O-])=O,0 | |
| pirbenicillin,CC1(C)SC2C(N([C@H](C(=O)NC(=O)CN)c3ccccc3)C(=N)c4ccncc4)C(=O)N2C1C(O)=O,0 | |
| pirarubicin,COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O[C@H]6CCCCO6)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO,0 | |
| penimocycline,CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(/O)NCNC(C(=O)NC5C6SC(C)(C)C(N6C5=O)C(O)=O)c7ccccc7)C1=O,0 | |
| pecocycline,CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(/O)NCN5CCCC(C5)C(O)=O)C1=O,0 | |
| paclitaxel,CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C,0 | |
| oxetacillin,CC1(C)NC(C(=O)[NH+]1[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c4ccc(O)cc4,0 | |
| novobiocin,CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3C(=O)C(=C(O)Oc3c2C)NC(=O)c4ccc(O)c(CC=C(C)C)c4)OC1(C)C,0 | |
| nicardipine,COC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+]([O-])=O)C(=O)OCCN(C)Cc3ccccc3)C,0 | |
| moxalactam,CO[C@]1(NC(=O)C(C(O)=O)c2ccc(O)cc2)[C@H]3OCC(=C(N3C1=O)C(O)=O)CSc4nnnn4C,0 | |
| mitomycin,CO[C@@]12[C@H](COC(N)=O)C3=C(N1C[C@@H]4N[C@H]24)C(=O)C(=C(N)C3=O)C,0 | |
| mibefradil,COCC(=O)O[C@]1(CCN(C)CCCc2[nH]c3ccccc3n2)CCc4cc(F)ccc4[C@@H]1C(C)C,0 | |
| mezlocillin,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(C3=O)[S](C)(=O)=O)c4ccccc4)C(=O)N2[C@H]1C(O)=O,0 | |
| meticillin,COc1cccc(OC)c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O,0 | |
| losartan,CCCCc1nc(Cl)c(CO)n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4,0 | |
| loracarbef,O.N[C@@H](C(=O)NC1C2CCC(=C(N2C1=O)C(O)=O)Cl)c3ccccc3,0 | |
| lenampicillin,CC1=C(COC(=O)[C@@H]2N3[C@H](SC2(C)C)[C@H](NC(=O)[C@H](N)c4ccccc4)C3=O)OC(=O)O1,0 | |
| imipenem,O.C[C@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(O)=O)SCCN=CN,0 | |
| gramicidin-s-2,CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)N1)CCCN)C(C)C)CC4=CC=CC=C4)CC(C)C)CCCN)C(C)C)CC5=CC=CC=C5,0 | |
| fusidic-acid,C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]3(C)[C@H]2[C@H](O)C[C@H]4\C([C@H](C[C@]34C)OC(C)=O)=C(/CCC=C(C)C)C(O)=O,0 | |
| furbucillin,CC(C)CC(OC(=O)c1occc1)C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O,0 | |
| fumoxicillin,CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N=Cc3occc3)c4ccc(O)cc4)C(=O)N2[C@H]1C(O)=O,0 | |
| fropenem,C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(O)=O)[C@H]3CCCO3,0 | |
| flomoxef,[Na].CO[C@]1(NC(=O)CSC(F)(F)F)[C@H]2OCC(=C(N2C1=O)C(O)=O)CSc3nnnn3CCO,0 | |
| fibracillin,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)C(C)(C)Oc3ccc(Cl)cc3)c4ccccc4)C(=O)N2[C@H]1C(O)=O,0 | |
| fenbenicillin,CC1(C)S[C@@H]2[C@H](NC(=O)C(Oc3ccccc3)c4ccccc4)C(=O)N2[C@H]1C(O)=O,0 | |
| etamocycline,CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(/O)NCN(C)CCN(C)CNC(/O)=C/5C(=O)[C@H]([C@@H]6C[C@H]7C(=C(O)c8c(O)cccc8[C@@]7(C)O)C(=O)[C@]6(O)C5=O)N(C)C)C1=O,0 | |
| eqvalan,CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)CC3C[C@@H](C\C=C(C)\[C@@H](O[C@H]4C[C@H](OC)[C@@H](OC5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)/C=C/C=C/6CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2.CO[C@H]8CC(O[C@@H](C)[C@@H]8O)O[C@H]9[C@H](C)O[C@H](C[C@@H]9OC)O[C@H]/%10[C@@H](C)/C=C/C=C/%11CO[C@@H]%12[C@H](O)C(=C[C@@H](C(=O)OC%13C[C@@H](C\C=C%10C)O[C@@]%14(CC[C@H](C)[C@H](O%14)C(C)C)C%13)[C@]%11%12O)C,0 | |
| epicillin,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)C3=CCC=CC3)C(=O)N2[C@H]1C(O)=O,0 | |
| emetine,[Cl].CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5cc(OC)c(OC)cc45,0 | |
| efrotomycin,CCC(C(=O)NC\C=C\C=C(/C)C(OC)C(C)C1OC(\C=C\C=C\C=C(/C)C(=O)C2=C(O)N(C)C=CC2=O)C(O)C1O)C3(O)OC(\C=C\C=C\C)C(C)(C)C(OC4OC(C)C(OC5OC(C)C(OC)C(O)C5OC)C(OC)C4O)C3O,0 | |
| docetaxel,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C,0 | |
| dirithromycin,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]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)[C@@H]4N[C@@H](COCCOC)O[C@H]([C@H]4C)[C@]1(C)O,0 | |
| dipyridamole,OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO,0 | |
| diosmin,COc1ccc(cc1O)C2=CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2,0 | |
| dactinomycin,CC(C)C1NC(=O)C(NC(=O)c2ccc(C)c3OC4=C(C)C(=O)C(=C(C(=O)NC5C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C6CCCN6C(=O)C(NC5=O)C(C)C)C4=Nc23)N)C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C7CCCN7C1=O,0 | |
| cyclosporina,CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C,0 | |
| cyclacillin,CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@H]1C(O)=O,0 | |
| cetocycline,CC(=O)C1=C(O)[C@]2(O)[C@@H](Cc3c(C)c4ccc(C)c(O)c4c(O)c3C2=O)[C@@H](N)C1=O,0 | |
| cefuzonam,CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)CSc3snnc3)/c4csc(N)n4,0 | |
| ceftioxide,CO/N=C(C(=O)N[C@H]1[C@@H]2N(C1=O)C(=C(COC(C)=O)C[S]2=O)C(O)=O)/c3csc(N)n3,0 | |
| ceftiolene,CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)\C=C\SC3=NNC(=O)C(=O)N3CC=O)/c4csc(N)n4,0 | |
| ceftiofur,CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)CSC(=O)c3occc3)/c4csc(N)n4,0 | |
| cefteram,CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)Cn3nnc(C)n3)/c4csc(N)n4,0 | |
| cefroxadine,COC1=C(N3C(SC1)C(NC(=O)C(N)C2C=CCC=C2)C3=O)C(O)=O,0 | |
| cefrotil,CC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3ccc(cc3)C4=NCCCN4)C2=O)C(O)=O,0 | |
| cefpiramide,Cn1nnnc1SCC2=C(N3[C@H](SC2)C(NC(=O)[C@H](NC(=O)C4=CNC(=CC4=O)C)c5ccc(O)cc5)C3=O)C(O)=O,0 | |
| cefoxazole,CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)c3c(C)onc3c4ccccc4Cl)C2=O)C(O)=O,0 | |
| cefotiam,CN(C)CCn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4csc(N)n4)C3=O)C(O)=O,0 | |
| cefotetan,CO[C@]1(NC(=O)C2S\C(S2)=C(\C(N)=O)C(O)=O)[C@H]3SCC(=C(N3C1=O)C(O)=O)CSc4nnnn4C,0 | |
| cefodizime,CO\N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)CSc3sc(CC(O)=O)c(C)n3)/c4csc(N)n4,0 | |
| cefmenoxime,CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)CSc3nnnn3C)/c4csc(N)n4,0 | |
| cefetrizole,OC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)Cc3sccc3)C(=O)N12)CSc4[nH]ncn4,0 | |
| cefditoren,CO\N=C(C(=O)NC1[C@H]2SCC(=C(N2C1=O)C(O)=O)\C=C/c3scnc3C)\c4csc(N)n4,0 | |
| cefcanel-daloxate,CC(N)C(=O)OC(C(=O)NC1C2SCC(=C(N2C1=O)C(=O)OCC3=C(C)OC(=O)O3)CSc4sc(C)nn4)c5ccccc5,0 | |
| cefazedone,Cc1sc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CN4C=C(Cl)C(=O)C(=C4)Cl)C3=O)C(O)=O)nn1,0 | |
| cefatrizine,NC(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)CSc3cn[nH]n3)c4ccc(O)cc4,0 | |
| carindacillin,CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccc4CCCc4c3)c5ccccc5)C(=O)N2[C@H]1C(O)=O,0 | |
| carfecillin,CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccccc3)c4ccccc4)C(=O)N2[C@H]1C(O)=O,0 | |
| bepridil,CC(C)COCC(CN(Cc1ccccc1)c2ccccc2)N3CCCC3,0 | |
| apramycin,CN[C@H]1[C@@H](O)[C@H]2O[C@@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)[C@H](N)C[C@@H]2O[C@@H]1O[C@H]4O[C@H](CO)[C@@H](N)[C@H](O)[C@H]4O,0 | |
| apalcillin,CC1(C)S[C@@H]2C(NC(=O)[C@H](NC(=O)C3=CNc4cccnc4C3=O)c5ccccc5)C(=O)N2[C@H]1C(O)=O,0 | |
| amantocillin,CC1(C)S[C@@H]2[C@H](NC(=O)C34C[C@H]5C[C@H](CC(N)(C5)C3)C4)C(=O)N2[C@H]1C(O)=O,0 | |
| adriamycinol-aglycone,COc1cccc2C(=O)c3c(O)c4CC(O)(CC(O)c4c(O)c3C(=O)c12)C(=O)CO,0 | |
| aclarubicin,CC[C@@]1(O)C[C@H](OC2CC(C(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)N(C)C)c5c(O)c6C(=O)c7c(O)cccc7C(=O)c6cc5[C@H]1C(=O)OC,0 | |
| Enalapril,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2CCC[C@H]2C(O)=O,0 | |
| Efavirenz,FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC3CC3,0 | |
| Dihydroergotamine,CN1C[C@@H](C[C@H]2[C@H]1Cc3c[nH]c4cccc2c34)C(=O)N[C@]5(C)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C5=O,0 | |
| nicotine,CN1CCC[C@H]1c2cccnc2,1 | |
| MPTP,CN1CCC(=CC1)c2ccccc2,1 | |
| Dexrazoxane,C[C@@H](CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2,0 | |
| Dacarbazine,CN(C)N\N=C/1N=CN=C1C(N)=O,1 | |
| methyprylon,CCC1(CC)C(=O)NCC(C)C1=O,1 | |
| Abacavir,Nc1nc(NC2CC2)c3ncn([C@@H]4C[C@H](CO)C=C4)c3n1,1 | |
| 9-C7,c1(c(cc2n(ncc2c1)CCN)Cl)Cl,1 | |