SMILES
stringlengths 4
186
| Y
class label 2
classes |
|---|---|
CC(C)NC[C@H](O)c1ccc(O)c(O)c1 | 0negative
|
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1 | 1positive
|
CCOC(=O)O[C@]1(C(=O)OCCl)CCC2C3CCC4=CC(=O)C=C[C@]4(C)C3C(O)C[C@@]21C | 0negative
|
COC(=O)c1ccccc1O | 0negative
|
Cc1ccccc1OC[C@H](O)CO | 0negative
|
Cc1cccc(C)c1OC[C@H](C)N | 1positive
|
CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC | 0negative
|
O=C(O)[C@H](O)c1ccccc1 | 0negative
|
C/N=C(\NC)NCc1ccccc1 | 0negative
|
CC1CC2C3C(Cl)CC4=CC(=O)C=C[C@]4(C)C3C(O)C[C@]2(C)[C@@]1(O)C(=O)CO | 0negative
|
CC(=O)N(C[C@H](O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NC[C@H](O)CO)c1I | 0negative
|
Oc1ccccc1 | 1positive
|
CCCCOCCOC(=O)c1cccnc1 | 0negative
|
COc1ccccc1O | 0negative
|
CNC[C@H](O)c1ccc(O)c(O)c1 | 0negative
|
O=C(OCCO)c1ccccc1O | 0negative
|
O=C(NCCO[N+](=O)[O-])c1cccnc1 | 0negative
|
COc1ccc(OC)c([C@H](O)CNC(=O)CN)c1 | 0negative
|
NC(=O)OCC(COC(N)=O)c1ccccc1 | 1positive
|
CCN(CC)c1ccc(N)cc1 | 1positive
|
COc1ccccc1NC(=O)/C(N=O)=C(/C)O | 0negative
|
CCOC(=O)/C=C/c1ccc(O)c(OC)c1 | 0negative
|
Oc1cccc(O)c1 | 0negative
|
CNCCc1ccccn1 | 0negative
|
NNC(=O)c1ccncc1 | 1positive
|
CC1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O | 0negative
|
C[C@H](N)[C@H](O)c1cccc(O)c1 | 0negative
|
C[C@]12C=CC(=O)C=C1CCC1C2C(O)C[C@@]2(C)C1CC[C@]2(O)C(=O)OCCl | 0negative
|
COc1cc2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C)c(C(=O)OCCBr)c35)[nH]c2c(OC)c1OC | 1positive
|
COc1cc(CNC(=O)CCCC/C=C\C(C)C)ccc1O | 0negative
|
CC(C)N[C@H](C)Cc1ccc(I)cc1 | 0negative
|
CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1 | 0negative
|
COc1cc2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C)c(CO)c35)[nH]c2c(OC)c1OC | 1positive
|
Cc1ccc(C(C)C)c(O)c1 | 0negative
|
N[C@H](C(=O)O)[C@H](O)c1ccc(O)c(O)c1 | 0negative
|
CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 | 0negative
|
OCCOc1ccccc1 | 0negative
|
CCCCCCCN(CC)CCC[C@H](O)c1ccc(NS(C)(=O)=O)cc1 | 0negative
|
Nc1ccncc1 | 0negative
|
CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I | 0negative
|
CN(C(=O)CO)c1c(I)c(C(=O)NC[C@H](O)CO)c(I)c(C(=O)NC[C@H](O)CO)c1I | 0negative
|
CN(C)CCN1C(=O)c2cccc3cccc(c23)C1=O | 1positive
|
CCCC(=O)O[C@]1(C(=O)COC(C)=O)CCC2C3CC(F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@@]21C | 0negative
|
CN[C@H](C)Cc1ccccc1OC | 0negative
|
CCCC(=O)O[C@]1(C(=O)CO)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3C(O)C[C@@]21C | 0negative
|
CCC(=O)O[C@]1(C(=O)CO)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C | 0negative
|
CC(=O)N(C[C@H](C)C(=O)O)c1c(I)cc(I)c(N)c1I | 0negative
|
CC[N+](C)(C)c1cccc(O)c1 | 0negative
|
NC(=O)OC[C@H](N)Cc1ccccc1 | 0negative
|
O=C/C=C/c1ccccc1 | 0negative
|
N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1 | 0negative
|
O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)[O-])c([N+](=O)[O-])c1 | 1positive
|
CC(=O)C1CCC2C3CC(C)C4=CC(=O)CC[C@]4(C)C3C(O)C[C@]12C | 0negative
|
NC(=O)c1ccccc1O | 0negative
|
CN(C)CCN1C(=O)c2cccc3cc(NC(=O)NCCCl)cc(c23)C1=O | 1positive
|
OCc1ccccc1 | 0negative
|
CC(=O)Oc1ccccc1C(=O)O | 1positive
|
CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 | 0negative
|
CCCC[C@@H](CC)COC(=O)c1ccc(N(C)C)cc1 | 0negative
|
CC(=O)Nc1ccc(O)cc1 | 1positive
|
CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C | 0negative
|
O=C(O)Cc1ccccc1 | 0negative
|
CC(=O)Nc1c(I)c(C(=O)O)c(I)c(N(C)C(C)=O)c1I | 0negative
|
CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1 | 0negative
|
CC1CC2C3CC(F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)C(O)C[C@]2(C)C1C(=O)CO | 0negative
|
CC(C)(C)NC[C@H](O)c1cc(Cl)c(N)c(Cl)c1 | 0negative
|
CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)C(O)C[C@@]21C | 0negative
|
CC1CC2C(C(O)C[C@@]3(C)C2CC[C@]3(O)C(=O)COC(=O)CCC(=O)O)[C@@]2(C)C=CC(=O)C=C12 | 0negative
|
CC(C)NC[C@H](O)c1cc(O)cc(O)c1 | 0negative
|
C[C@]12C=CC(=O)C=C1CCC1C3CC(O)[C@](O)(C(=O)CO)[C@@]3(C)CC(O)[C@@]12F | 0negative
|
CCCCCC(=O)O[C@]1(C(C)=O)CCC2C3CCC4=CC(=O)CCC4C3CC[C@@]21C | 0negative
|
CC(=O)Nc1ccccc1 | 1positive
|
CC(=O)OCC(=O)[C@@]1(O)C(C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@@]21C | 0negative
|
CCCN[C@@H](C)C(=O)Nc1ccccc1C | 0negative
|
CC1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@]2(C)[C@@]1(O)C(=O)CCl | 0negative
|
O=S(=O)([O-])c1ccc(O)cc1 | 0negative
|
COCCO[C@H](C)C/N=C(\O)c1ccccc1OCC(=O)[O-] | 0negative
|
CCCC(=O)O[C@]1(C(=O)COC(=O)CC)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3C(O)C[C@@]21C | 0negative
|
Clc1ccc([C@@H](c2ccccc2Cl)C(Cl)Cl)cc1 | 1positive
|
C[C@]12CCC(=O)C=C1CCC1C2C(O)C[C@@]2(C)C1CC[C@]2(O)C(=O)CO | 0negative
|
O=C(O)CNC(=O)CNC(=O)CNC(=O)CSC(=O)c1ccccc1 | 0negative
|
CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)n1 | 0negative
|
CCCCCCCCCCCCCCCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1 | 0negative
|
CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3C(O)C[C@@]21C | 0negative
|
COc1cc2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C)c(Cl)c35)[nH]c2c(OC)c1OC | 1positive
|
NNCCc1ccccc1 | 0negative
|
COc1cc2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C)c(C(=O)O)c35)[nH]c2c(OC)c1OC | 1positive
|
Nc1ccc(O)c(C(=O)O)c1 | 1positive
|
O=C(O)CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1 | 0negative
|
NCCc1ccc(O)c(O)c1 | 0negative
|
CCC(=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1 | 0negative
|
CNC(C)(C)Cc1ccccc1 | 0negative
|
CCCCC(=O)O[C@]1(C(=O)CO)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3C(O)C[C@@]21C | 0negative
|
COc1ccccc1OC[C@H](O)CO | 0negative
|
CC[C@@H](c1cccc(O)c1)[C@@H](C)CN(C)C | 0negative
|
COC(=O)c1c(C)[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(OC)c(OC)c(OC)c4[nH]1)C3=CC2=O | 1positive
|
CC[N+](C)(C)Cc1ccccc1Br | 0negative
|
CN(C)CCN1C(=O)c2cccc3cc(NC=O)cc(c23)C1=O | 1positive
|
CC(C)c1cccc(C(C)C)c1O | 0negative
|
CN[C@H](C)Cc1ccccc1 | 0negative
|