smiles
string
selfies
string
target
int64
0
1
"Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl"
"[Cl][C@H1][C@H1][Branch1][C][Cl][C@@H1][Branch1][C][Cl][C@@H1][Branch1][C][Cl][C@H1][Branch1][C][Cl][C@H1][Ring1][#Branch2][Cl]"
0
"CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Zn+2]"
"[C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=S][S-1].[C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=S][S-1].[Zn+2]"
1
"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)CO"
"[C][C@@H1][C][C@H1][C@@H1][C][C@H1][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][=N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@@][Ring2][Ring1][#Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O]"
0
"CCCCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](O)C[C@H]1O"
"[C][C][C][C][C][C][C][C][=Branch1][C][=O][C][C][C@@H1][C@@H1][Branch1][P][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C@@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][C][O]"
1
"Cc1c([N+](=O)[O-])cccc1[N+](=O)[O-]"
"[C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1]"
0
"CCCCCCCC/C=C\CCCCCCCCO"
"[C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][O]"
0
"Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1"
"[N][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Ring1][S]"
0
"C[N+](C)(C)CC(O)CC(=O)[O-]"
"[C][N+1][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O-1]"
0
"c1ccc(Oc2ccccc2)cc1"
"[C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N]"
0
"CN(C)CCCNCCCN(C)C"
"[C][N][Branch1][C][C][C][C][C][N][C][C][C][N][Branch1][C][C][C]"
0
"O=C(CCl)C(Cl)Cl"
"[O][=C][Branch1][Ring1][C][Cl][C][Branch1][C][Cl][Cl]"
1
"COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC"
"[C][O][C][=C][C][Branch2][Ring2][C][C@@H1][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C@H1][C][O][C][=Branch1][C][=O][C@H1][Ring1][#C][Ring1][=Branch1][O][C][O][Ring1][#C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2][O][C]"
0
"c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34"
"[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#C][C][Ring1][N][=C][Ring1][#Branch2][Ring1][=Branch1]"
1
"COc1ccc(N)c(C)c1"
"[C][O][C][=C][C][=C][Branch1][C][N][C][Branch1][C][C][=C][Ring1][Branch2]"
0
"COc1ccc(C(=O)c2ccc(OC)cc2O)c(O)c1"
"[C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][Branch1][C][O][=C][Ring2][Ring1][C]"
0
"O=C(O)/C=C/C(=O)O"
"[O][=C][Branch1][C][O][/C][=C][/C][=Branch1][C][=O][O]"
0
"CCCC[N+]1(C)CCCC1.N#CN=C=[N-]"
"[C][C][C][C][N+1][Branch1][C][C][C][C][C][C][Ring1][=Branch1].[N][#C][N][=C][=N-1]"
0
"CN1CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1"
"[C][N][C][C][C][C][Branch2][Ring1][N][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1]"
0
"c1ccc(CC2=NCCN2)cc1"
"[C][=C][C][=C][Branch1][=Branch2][C][C][=N][C][C][N][Ring1][Branch1][C][=C][Ring1][N]"
0
"CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl"
"[C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][Branch1][Branch2][O][C][=Branch1][C][=O][C][C][C@H1][Branch1][C][C][C][C@H1][C@H1][C@H1][Branch1][N][C@@H1][Branch1][C][O][C][C@@][Ring1][#Branch1][Ring1][S][C][C@@][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][Ring1][Branch2][C][C@H1][Ring1][P][Cl]"
0
"Cl[C@H]1OCCO[C@@H]1Cl"
"[Cl][C@H1][O][C][C][O][C@@H1][Ring1][=Branch1][Cl]"
0
"CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1"
"[C][C][C][C][C][C][C][C][N][C][Branch1][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][#Branch1][S][C][Branch1][C][C][C][C][=C][Ring1][#Branch2]"
0
"C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12"
"[C][=C][C][C][C@H1][Branch1][C][O][C][/C][Ring1][#Branch1][=C][/C][=C][\C][C][C][C@][Branch1][C][C][C@@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring1][=C]"
0
"Cl[Si](Cl)(c1ccccc1)c1ccccc1"
"[Cl][Si][Branch1][C][Cl][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]"
0
"CC/C=C\CC/C=C/CO"
"[C][C][/C][=C][\C][C][/C][=C][/C][O]"
0
"CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC"
"[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][N][C][=C][Ring1][Branch2][O][C]"
0
"CN(C)CCCN1c2ccccc2CCc2ccccc21"
"[C][N][Branch1][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C]"
0
"CCN1C(=CC=Cc2ccc3ccccc3[n+]2CC)C=Cc2ccccc21"
"[C][C][N][C][=Branch2][Ring1][Ring2][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N+1][Ring1][#Branch2][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2]"
1
"CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C"
"[C][C][Branch1][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][Branch1][C][C][C]"
0
"[Cr+3]"
"[Cr+3]"
0
"CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN"
"[C][O][/N][=C][\C][N][Branch2][Ring1][P][C][=N][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Ring1][=N][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][#Branch1][C][N]"
0
"COc1c2occc2cc2ccc(=O)oc12"
"[C][O][C][=C][O][C][=C][C][Ring1][Branch1][=C][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][=C][=Ring1][#Branch1]"
0
"CC1(c2ccc(Oc3ccccc3)cc2)OC(=O)N(Nc2ccccc2)C1=O"
"[C][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][O][C][=Branch1][C][=O][N][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch2][=O]"
0
"O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12"
"[O][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring2][Ring1][C][Ring1][#Branch1]"
0
"Sc1ccccc1Cl"
"[S][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl]"
0
"[O-]c1ccccc1"
"[O-1][C][=C][C][=C][C][=C][Ring1][=Branch1]"
0
"C/C=C(C(=C/C)/c1ccc(OC(C)=O)cc1)\c1ccc(OC(C)=O)cc1"
"[C][/C][=C][Branch2][Ring1][=Branch1][C][=Branch1][Ring1][=C][/C][/C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][\C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2]"
0
"Clc1cccc(C(c2ccc3nc[nH]c3c2)n2ccnc2)c1"
"[Cl][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][Branch1][=C][C][=C][C][=C][N][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][=C][N][=C][Ring1][Branch1][=C][Ring2][Ring1][Branch1]"
0
"CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C"
"[C][C][Branch1][C][C][=C][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][O][C][C][=C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][C][Ring2][Ring1][Ring1][Branch1][C][C][C]"
0
"Cn1cnc2c(=O)nc(N)[nH]c21"
"[C][N][C][=N][C][C][=Branch1][C][=O][N][=C][Branch1][C][N][NH1][C][=Ring1][Branch2][Ring1][O]"
0
"CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2"
"[C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][P][C][C][C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][#Branch1]"
0
"FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI"
"[F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][C][I]"
0
"COCCOCCOCCOC"
"[C][O][C][C][O][C][C][O][C][C][O][C]"
0
"C=CC(C)(O)CCC=C(C)C"
"[C][=C][C][Branch1][C][C][Branch1][C][O][C][C][C][=C][Branch1][C][C][C]"
0
"C1=CCCC=CCC1"
"[C][=C][C][C][C][=C][C][C][Ring1][Branch2]"
0
"CC(C)NNC(=O)c1ccncc1"
"[C][C][Branch1][C][C][N][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1]"
0
"CO[PH](=O)OC"
"[C][O][PH1][=Branch1][C][=O][O][C]"
0
"O=C(O)c1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1"
"[O][=C][Branch1][C][O][C][=C][C][=C][NH1][C][=C][Branch2][Ring1][#Branch1][C][C][C][C][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2]"
0
"CN(C)c1nc(N(C)C)nc(N(C)C)n1"
"[C][N][Branch1][C][C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][N]"
0
"NNCCc1ccccc1"
"[N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]"
0
"O=C(/C=C/c1cccc(F)c1)NC1CC1"
"[O][=C][Branch1][=C][/C][=C][/C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][C][Ring1][Ring1]"
0
"NCCOCCO"
"[N][C][C][O][C][C][O]"
0
"CCSCCCl"
"[C][C][S][C][C][Cl]"
0
"CCCCN(CCO)CCCC"
"[C][C][C][C][N][Branch1][Ring2][C][C][O][C][C][C][C]"
0
"CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C"
"[C][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][C][=C][Branch1][=C][O][C][C][Branch1][C][O][C][N][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][P][C]"
0
"O=S(=O)([O-])CCS"
"[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][C][S]"
0
"CCCC1CCOC(C)S1"
"[C][C][C][C][C][C][O][C][Branch1][C][C][S][Ring1][#Branch1]"
0
"CC(C)CN(C[C@@H](OP(=O)([O-])[O-])[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1"
"[C][C][Branch1][C][C][C][N][Branch2][Ring2][#Branch1][C][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C@H1][C][C][O][C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1]"
0
"CCOP(=O)(OCC)Oc1cc(C)nc(C(C)C)n1"
"[C][C][O][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][O][C][=C][C][Branch1][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][#Branch2]"
0
"O=C(Cl)c1ccccc1F"
"[O][=C][Branch1][C][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][F]"
0
"COc1ccc(C=O)cc1OC"
"[C][O][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2][O][C]"
0
"CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C"
"[C][C][C][N][Branch1][Ring1][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C]"
0
"NCCCC(N)(C(=O)O)C(F)F"
"[N][C][C][C][C][Branch1][C][N][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][F][F]"
0
"COc1ccc2c(=O)c(C)c(-c3ccccc3)oc2c1CN(C)C"
"[C][O][C][=C][C][=C][C][=Branch1][C][=O][C][Branch1][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][=C][=C][Ring2][Ring1][C][C][N][Branch1][C][C][C]"
0
"NC(Cc1c[nH]c2ccccc12)C(=O)O"
"[N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O]"
0
"CCC(CC)(CC(=O)Nc1cccc(/C=C/c2nc(C3CCC3)cs2)c1)C(=O)O"
"[C][C][C][Branch1][Ring1][C][C][Branch2][Ring2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][C][/C][=C][/C][=N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=C][S][Ring1][=Branch2][=C][Ring1][P][C][=Branch1][C][=O][O]"
0
"CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O"
"[C][C][N][C][C][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2][=O]"
0
"Cl[In](Cl)Cl"
"[Cl][In][Branch1][C][Cl][Cl]"
0
"N=C1NC(=N)c2cc3ccccc3cc21"
"[N][=C][N][C][=Branch1][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][Ring1][=C]"
1
"CCCCCCCCCC(CC)c1ccc(S(=O)(=O)[O-])cc1"
"[C][C][C][C][C][C][C][C][C][C][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2]"
0
"CNC(=O)Oc1cc(C)cc(C(C)C)c1"
"[C][N][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][#Branch2]"
0
"CN(C)N"
"[C][N][Branch1][C][C][N]"
0
"CNc1ccc(C(=O)CC(O)CCC(C)C2OC(=O)CC(O)CC(=O)CC(O)CC(O)CC(O)CC(O)CC3(O)CC(O)C(C(=O)OC)C(CC(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)C=CC=CC=CC=CC=CC=CC=CC2C)O3)cc1"
"[C][N][C][=C][C][=C][Branch2][=Branch2][#Branch2][C][=Branch1][C][=O][C][C][Branch1][C][O][C][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][O][C][C][=Branch1][C][=O][C][C][Branch1][C][O][C][C][Branch1][C][O][C][C][Branch1][C][O][C][C][Branch1][C][O][C][C][Branch1][C][O][C][C][Branch1][C][O][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch2][Ring2][N][C][C][Branch2][Ring1][Ring2][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C@@H1][Ring1][=Branch2][O][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring2][Branch1][=C][C][O][Ring2][Ring2][=Branch2][C][=C][Ring2][=Branch1][#C]"
0
"CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1"
"[C][C][C][C][C][=N][C][Branch1][C][Cl][=C][Branch1][Ring1][C][O][N][Ring1][Branch2][C][C][=C][C][=C][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=N][NH1][Ring1][Branch1][C][=C][Ring1][P]"
0
"CCOC(=O)CCC(=O)OCC"
"[C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][C]"
0
"CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O"
"[C][C][C][C][C][C][C@@H1][Branch1][C][O][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O]"
0
"CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12"
"[C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@][Branch1][C][C][C@H1][C][=Branch1][C][=O][C][=C][C@@H1][C][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][#Branch2][Branch1][C][C][C][C][C@@][Ring1][#C][Branch1][C][C][C@][Ring2][Ring1][Branch1][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][P][Ring2][Ring1][O]"
0
"[O-][n+]1cc[n+]([O-])c2ccccc21"
"[O-1][N+1][=C][C][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O]"
0
"N=C(N)NCC1COc2ccccc2O1"
"[N][=C][Branch1][C][N][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2]"
0
"O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1"
"[O][=C][C][C][C][=C][C][Branch2][Ring1][Branch1][O][C][C][C][C][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][=Branch1][N][Ring2][Ring1][#Branch2]"
0
"S=C1SCN(Cc2ccccc2)CN1Cc1ccccc1"
"[S][=C][S][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]"
0
"O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O"
"[O][=C][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O]"
0
"CCc1nccnc1CC"
"[C][C][C][=N][C][=C][N][=C][Ring1][=Branch1][C][C]"
0
"CC(C)(C)C(O)C(Cc1ccc(Cl)cc1)n1cncn1"
"[C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=N][C][=N][Ring1][Branch1]"
0
"CSc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1"
"[C][S][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][P]"
0
"Cc1c[nH]c(=S)[nH]c1=O"
"[C][C][=C][NH1][C][=Branch1][C][=S][NH1][C][Ring1][#Branch1][=O]"
0
"[O-]c1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1[O-]"
"[O-1][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][S][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][O-1]"
1
"O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O"
"[O][=C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O]"
0
"CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1O2"
"[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][Ring1][O]"
0
"CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl"
"[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][=N][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl]"
0
"CCCCC(CC)COC(=O)/C=C/c1ccc(OC)cc1"
"[C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2]"
0
"CC(=O)c1ccccc1[N+](=O)[O-]"
"[C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1]"
0
"Cc1scc2c1N(C(=O)CN1CCN(C)CC1)c1ccccc1NC2=O"
"[C][C][S][C][=C][C][=Ring1][Branch1][N][Branch1][P][C][=Branch1][C][=O][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring2][Ring1][Branch1][=O]"
0
"c1ccc2c(c1)Sc1ccccc1N2C[C@@H]1CN2CCC1CC2"
"[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C@@H1][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1]"
0
"O=C(O)[C@H](O)[C@@H](O)C(=O)O"
"[O][=C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O]"
0
"CCn1cc[n+](C)c1.N#C[S-]"
"[C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1].[N][#C][S-1]"
0
"CC(C)NC(=O)c1ccc(C=O)cc1"
"[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2]"
0
"C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1"
"[C][C][C][C][Branch2][Ring1][Branch1][C][Branch1][#Branch2][C][C][C][C][C][C][N][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2]"
0
"C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C"
"[C][C@@H1][C][C@H1][C@@H1][C][C@H1][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][=N][Branch1][C][Cl][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C]"
0
"CC(=O)Nc1ccc(N)cc1"
"[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1]"
0

Dataset Summary

tox21_SRp53 is a dataset included in MoleculeNet. The "Toxicology in the 21st Century" (Tox21) initiative created a public database measuring toxicity of compounds, which has been used in the 2014 Tox21 Data Challenge. This dataset contains qualitative toxicity measurements for 8k compounds on 12 different targets, including nuclear receptors and stress response pathways.

Dataset Structure

Data Fields

Each split contains

  • smiles: the SMILES representation of a molecule
  • selfies: the SELFIES representation of a molecule
  • target: Measured results (Active/Inactive) for bioassays

Data Splits

The dataset is split into an 80/10/10 train/valid/test split using random split.

Additional Information

Citation Information

@misc{https://doi.org/10.48550/arxiv.1703.00564,
  doi = {10.48550/ARXIV.1703.00564},
  
  url = {https://arxiv.org/abs/1703.00564},
  
  author = {Wu, Zhenqin and Ramsundar, Bharath and Feinberg, Evan N. and Gomes, Joseph and Geniesse, Caleb and Pappu, Aneesh S. and Leswing, Karl and Pande, Vijay},
  
  keywords = {Machine Learning (cs.LG), Chemical Physics (physics.chem-ph), Machine Learning (stat.ML), FOS: Computer and information sciences, FOS: Computer and information sciences, FOS: Physical sciences, FOS: Physical sciences},
  
  title = {MoleculeNet: A Benchmark for Molecular Machine Learning},
  
  publisher = {arXiv},
  
  year = {2017},
  
  copyright = {arXiv.org perpetual, non-exclusive license}
}

Contributions

Thanks to @SauravMaheshkar and @zanussbaum for adding this dataset

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