input/drugbank-drug-smiles.csv

drugid,smiles
DB00014,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
DB00035,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
DB00091,CCC1NC(=O)C(C(O)C(C)CC=CC)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
DB00104,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
DB00114,CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O
DB00115,OC[C@H]1O[C@@H]([C@H](O)[C@@H]1OP(O)(=O)O[C@]([H])(C)CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)[C@@]2([H])N([Co]C#N)C1=C(C)/C1=N/C(=CC3=NC(=C(C)/C4=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)[C@@](C)(CC(=O)N)[C@@H]3CCC(=O)N)/C(C)(C)[C@@H]1CCC(=O)N)N1C=NC2=CC(C)=C(C)C=C12
DB00122,C[N+](C)(C)CCO
DB00125,N[C@@H](CCCNC(N)=N)C(O)=O
DB00126,[H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO
DB00131,NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1
DB00136,C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])C(CCC[C@]12C)=CC=C1C[C@@H](O)C[C@H](O)C1=C
DB00140,CC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=NC2=C1
DB00153,CC(C)[C@@H](C)C=C[C@@H](C)[C@@]1([H])CC[C@@]2([H])C(CCC[C@]12C)=CC=C1C[C@@H](O)CCC1=C
DB00160,C[C@H](N)C(O)=O
DB00162,CC(=C/CO)C=CC=C(/C)C=CC1=C(C)CCCC1(C)C
DB00163,CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C
DB00165,CC1=C(O)C(CO)=C(CO)C=N1
DB00167,CC[C@H](C)[C@H](N)C(O)=O
DB00169,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])C(CCC[C@]12C)=CC=C1C[C@@H](O)CCC1=C
DB00175,[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
DB00176,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F
DB00177,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O
DB00178,[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
DB00179,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1
DB00180,[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
DB00181,NCC(CC(O)=O)C1=CC=C(Cl)C=C1
DB00182,CC(N)CC1=CC=CC=C1
DB00186,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2
DB00187,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1
DB00188,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O
DB00190,O.C[C@@](CC1=CC(O)=C(O)C=C1)(NN)C(O)=O
DB00191,CC(C)(N)CC1=CC=CC=C1
DB00193,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
DB00195,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1
DB00199,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
DB00201,CN1C=NC2=C1C(=O)N(C)C(=O)N2C
DB00203,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1
DB00204,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
DB00206,[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
DB00208,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2
DB00210,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2
DB00211,COC1=CC(C(O)CNC(=O)CN)=C(OC)C=C1
DB00213,COC1=C(OC)C(CS(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=NC=C1
DB00214,CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC=CC(C)=C2)C=CN=C1
DB00215,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
DB00216,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2
DB00218,[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O
DB00221,CCC(NC(C)C)C(O)C1=CC(O)=C(O)C=C1
DB00222,CCC1=C(C)CN(C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC2CCC(C)CC2)C1=O
DB00226,NC(N)=NCC1COC2(CCCCC2)O1
DB00227,[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
DB00230,CC(C)C[C@H](CN)CC(O)=O
DB00232,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
DB00240,[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
DB00241,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O
DB00242,NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](CO)O3)C2=NC(Cl)=N1
DB00244,NC1=CC(C(O)=O)=C(O)C=C1
DB00245,[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(C1=CC=CC=C1)C1=CC=CC=C1)N2C
DB00246,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1
DB00248,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC
DB00252,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1
DB00255,CCC(=C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
DB00257,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1
DB00262,ClCCNC(=O)N(CCCl)N=O
DB00264,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
DB00268,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
DB00270,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C
DB00273,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2
DB00275,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O
DB00277,CN1C2=C(NC=N2)C(=O)N(C)C1=O
DB00278,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
DB00279,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C(O)=O
DB00280,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C
DB00281,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
DB00282,NCCC(O)(P(O)(O)=O)P(O)(O)=O
DB00284,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
DB00285,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
DB00286,[Na+].[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OS([O-])(=O)=O)C=C3CC[C@@]21[H]
DB00287,CC(C)OC(=O)CCCC=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1C=C[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F
DB00289,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1
DB00290,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)C1=NC(=CS1)C(=O)NCCC[S+](C)C
DB00295,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
DB00297,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
DB00302,NC[C@H]1CC[C@@H](CC1)C(O)=O
DB00304,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H]
DB00305,CO[C@]12[C@H]3N[C@H]3CN1C1=C([C@H]2COC(N)=O)C(=O)C(N)=C(C)C1=O
DB00307,CC1=CC2=C(C=C1C(=C)C1=CC=C(C=C1)C(O)=O)C(C)(C)CCC2(C)C
DB00308,CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
DB00310,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
DB00313,CCCC(CCC)C(O)=O
DB00315,CN(C)CCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12
DB00316,CC(=O)NC1=CC=C(O)C=C1
DB00318,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
DB00320,[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
DB00321,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
DB00323,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O
DB00324,[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
DB00325,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N
DB00327,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O
DB00328,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O
DB00331,CN(C)C(=N)NC(N)=N
DB00332,[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C
DB00333,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
DB00334,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2
DB00335,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
DB00337,[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
DB00338,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C
DB00342,CC(C)(C)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
DB00343,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
DB00346,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1
DB00350,NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1
DB00351,[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
DB00352,NC1=NC(=S)C2=C(N1)N=CN2
DB00353,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO
DB00354,CC(C)(C)C1=CC=C(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)C=C1
DB00356,ClC1=CC2=C(OC(=O)N2)C=C1
DB00357,CCC1(CCC(=O)NC1=O)C1=CC=C(N)C=C1
DB00361,[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
DB00363,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
DB00364,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
DB00366,CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1
DB00367,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
DB00368,NC[C@H](O)C1=CC(O)=C(O)C=C1
DB00371,CCCC(C)(COC(N)=O)COC(N)=O
DB00373,CC(C)(C)NCC(O)COC1=NSN=C1N1CCOCC1
DB00374,[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
DB00376,OC(CCN1CCCCC1)(C1CCCCC1)C1=CC=CC=C1
DB00379,CC(N)COC1=C(C)C=CC=C1C
DB00380,C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1
DB00381,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC
DB00382,NC1=C2CCCCC2=NC2=CC=CC=C12
DB00384,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
DB00385,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
DB00387,OC(CCN1CCCC1)(C1CCCCC1)C1=CC=CC=C1
DB00388,CNC[C@H](O)C1=CC(O)=CC=C1
DB00390,[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
DB00393,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C
DB00394,[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
DB00396,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
DB00397,C[C@@H](N)[C@@H](O)C1=CC=CC=C1
DB00398,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1
DB00399,OC(CN1C=CN=C1)(P(O)(O)=O)P(O)(O)=O
DB00401,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
DB00404,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
DB00408,CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2
DB00412,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1
DB00413,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
DB00414,CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
DB00419,CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
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DB01294,O[Bi]1OC(=O)C2=CC=CC=C2O1
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DB01320,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
DB01327,[H][C@]12SCC(CSC3=NN=C(C)S3)=C(N1C(=O)[C@H]2NC(=O)CN1C=NN=N1)C(O)=O
DB01351,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
DB01356,[Li+]
DB01359,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
DB01364,CN[C@@H](C)[C@H](O)C1=CC=CC=C1
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