SMILES
stringlengths 4
186
| Label
class label 2
classes |
---|---|
N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | 0negative
|
COc1ccc2cc(CCC(C)=O)ccc2c1 | 1positive
|
CCN(CCO)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12 | 1positive
|
COc1cc(N[C@@H](C)CCCN2C(=O)CN(C(=O)CN)C2(C)C)c2ncccc2c1 | 1positive
|
Cc1ccc2c(Cl)cc(Cl)c(O)c2n1 | 0negative
|
Oc1c(I)cc(I)c2cccnc12 | 1positive
|
CN(C)C(=O)Oc1ccc[n+](C)c1 | 0negative
|
N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O | 0negative
|
O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)O2)cc1OO | 1positive
|
Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl | 0negative
|
NC(=O)Cc1cccc(C(=O)c2ccccc2)c1N | 0negative
|
O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1 | 0negative
|
C=C1CCC(O)C/C1=C/C=C1\CCC[C@@]2(C)C1CCC2C(C)/C=C/C(C)C(C)C | 0negative
|
CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21 | 1positive
|
O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=N[C@H]1O | 1positive
|
C[n+]1ccccc1/C=N/O | 0negative
|
Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | 0negative
|
Cc1cn([C@@H]2CC[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O | 1positive
|
CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O | 1positive
|
CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21 | 0negative
|
CCCCCCCCCCCCCCCC[n+]1ccccc1 | 0negative
|
O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl | 0negative
|
C=C1CCC(O)C/C1=C/C=C1\CCC[C@@]2(C)C1CCC2C(C)CCCC(C)C | 0negative
|
C[C@H](CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21)N(C)C | 0negative
|
C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CCC3C(C)CCCC(C)C)CC(O)CC1O | 0negative
|
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)[nH]c1=O | 1positive
|
CCN(CC)[C@H](C)CN1c2ccccc2Sc2ccccc21 | 0negative
|
COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2 | 1positive
|
COc1ccc(C(=O)c2ccccc2O)c(O)c1 | 0negative
|
CCOCCN(Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)C(=O)C(Cl)Cl | 0negative
|
C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CCC3C(C)/C=C/C(C)C(C)C)CC(O)CC1O | 0negative
|
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1 | 1positive
|
COc1ccc(C(=O)c2ccccc2)c(O)c1 | 0negative
|
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O | 1positive
|
O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1 | 1positive
|
CC(C)Nc1ccc(Nc2ccccc2)cc1 | 0negative
|
CN(C)CCCN1c2ccccc2Sc2ccccc21 | 0negative
|
O=c1[nH]c(=O)n([C@H]2O[C@H](CO)[C@H](O)[C@@H]2F)cc1OO | 1positive
|
Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]1O | 1positive
|
COc1ccc(/C=C/C(=O)N2C[C@@H]3C[C@@]34C2=CC(=O)c2[nH]c(C)c(Br)c24)cc1 | 1positive
|
CN(C)CCOc1ccc(/C(=C(\CCCl)c2ccccc2)c2ccccc2)cc1 | 1positive
|
CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=C[C@]5(C)C4C(O)C[C@]3(C)[C@]2(C(=O)CO)O1 | 0negative
|
Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O | 1positive
|
C=CCOC(=O)c1c(C)[nH]c2c1[C@@]13C[C@H]1CN(C(=O)/C=C/c1ccc(OC)cc1)C3=CC2=O | 1positive
|
CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CC[C@]4(C)C3CC(O)[C@]12C | 0negative
|
CC1(C)OC2CC3C4CCC5=CC(=O)C=C[C@]5(C)C4C(O)C[C@]3(C)[C@]2(C(=O)CO)O1 | 0negative
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O | 0negative
|
CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]1O | 0negative
|
CCC1C(O)C2C(CC[C@]3(C)C(C(C)CCC(=O)O)CCC23)[C@@]2(C)CCC(O)CC12 | 0negative
|
CCCC1OC2CC3C4CCC5=CC(=O)C=C[C@]5(C)C4C(O)C[C@]3(C)[C@]2(C(=O)CO)O1 | 0negative
|
COC(=O)c1c(C)[nH]c2c1[C@@]13C[C@H]1CN(C(=O)/C=C/c1ccc(OC)cc1)C3=CC2=O | 1positive
|
CC/C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 | 1positive
|
CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1 | 0negative
|
CC(=O)OCC(=O)[C@@]12OC(C)(C)OC1CC1C3CC(F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@@]12C | 0negative
|
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CC[C@]4(C)C3CC(O)[C@]12C | 0negative
|
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1 | 1positive
|
CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O | 0negative
|
CNCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1 | 1positive
|
NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O | 1positive
|
N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O | 0negative
|
CN(C)C[C@H](c1ccc(O)cc1)C1(O)CCCCC1 | 0negative
|
NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O | 1positive
|
CCCCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O | 0negative
|
CN1CC[C@]23c4c5ccc(O)c4OC2C(=O)CC[C@@]3(O)C1C5 | 0negative
|
CCN(CC)CC#CCOC(=O)[C@](O)(c1ccccc1)C1CCCCC1 | 0negative
|
COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1 | 0negative
|
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-] | 1positive
|
CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)C=C[C@]4(C)C3C(=O)C[C@@]21C | 0negative
|
O=[N+]([O-])c1ccc(-c2ccccc2)cc1 | 0negative
|
Cn1c(=O)c2[nH]c(Br)nc2n(C)c1=O | 0negative
|
CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O | 0negative
|
CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)cc1 | 0negative
|
COc1ccc(/C=C/C(=O)N2C[C@@H]3C[C@]34C2=CC(=O)c2[nH]c(C)c(C(C)=O)c24)cc1 | 1positive
|
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C | 0negative
|
Cn1c(=O)c2c(ncn2C)n(C)c1=O | 1positive
|
COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1 | 0negative
|
CN1[C@@H](CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O | 1positive
|
CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccccc2)cc1 | 0negative
|
CC1CC2C3CCC4=CC(=O)C=C[C@]4(C)C3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO | 0negative
|
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O | 1positive
|
CCOC(=O)c1ccc(NC(=O)Nc2cc3c4c(cccc4c2)C(=O)N(CCN(C)C)C3=O)cc1 | 1positive
|
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F | 0negative
|
Nc1nc2c(ncn2COCCO)c(=O)[nH]1 | 1positive
|
CN(C)CCN1C(=O)c2cccc3cc(NC(=O)Nc4ccc(Cl)cc4)cc(c23)C1=O | 1positive
|
COc1ccc(/C=C/C(=O)N2C[C@@H]3C[C@]34C2=CC(=O)c2[nH]c(C)c(C)c24)cc1 | 1positive
|
C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O | 0negative
|
CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2 | 0negative
|
Oc1ccc(OCc2ccccc2)cc1 | 0negative
|
COc1ccc(/C=C/C(=O)N2C[C@@H]3C[C@]34C2=CC(=O)c2[nH]c(C)cc24)cc1 | 1positive
|
CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O | 0negative
|
Nc1nc2c(ncn2CCC(CO)CO)c(=O)[nH]1 | 1positive
|
O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1 | 1positive
|
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@@H]1C(=O)O | 1positive
|
C=CCN1CC[C@]23c4c5ccc(O)c4OC2C(=O)CC[C@@]3(O)C1C5 | 0negative
|
CCOC(=O)O[C@H](C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C | 0negative
|
CN1CCN(CC/C=C2\c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1 | 1positive
|
CN(C)CCN1C(=O)c2cccc3cc(NC(=O)Nc4ccc(C#N)cc4)cc(c23)C1=O | 1positive
|
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl | 1positive
|
COc1ccc([C@@H](CN(C)C)C2(O)CCCCC2)cc1 | 1positive
|
CN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1 | 0negative
|