SMILES
stringlengths 3
400
| label
int64 0
1
|
|---|---|
c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](C[N@@]2C[C@@H](CC2)O)C[N@](CC1)CCO)=O | 0 |
[H+].[Cl-].CN(C)CC\C=C/1c2ccccc2COc3ccccc13 | 1 |
CN(C)CCOC(C)(c1ccccc1)c2ccccn2.OC(=O)CCC(O)=O | 1 |
Fc1ccc(cc1)C(=O)CCCN2CCC(=CC2)N3C(=O)Nc4ccccc34 | 1 |
CC\C(=C/C)C(=O)NC(N)=O | 1 |
CCC(C)(CC)OC(N)=O | 1 |
Clc1ccc2n3cnnc3CN=C(c4ccccc4)c2c1 | 1 |
CCc1ccccc1N2C(=Nc3ccccc3C2=O)C | 1 |
CCOC(=O)c1cnc2n(CC)ncc2c1NN=C(C)C | 1 |
CCC(O)(\C=C\Cl)C#C | 1 |
NC(=O)OC1(CCCCC1)C#C | 1 |
c1cc(CCNC)ncc1 | 1 |
c1cc(CCN(C)C)ncc1 | 1 |
s1c(ncc1)CCN | 1 |
c1nc(C2CCN(CC2)C(NC2CCCCC2)=S)c[nH]1 | 1 |
c1ccc2Oc3c(cc(cc3)Cl)[C@@H]3[C@@H](c2c1)C[N@](CC3)C | 1 |
c1c(Cl)nc(N2CCN(CCCCN3C(CCC3)=O)CC2)cc1C(F)(F)F | 1 |
c1ccc2Oc3c(cc(cc3)Cl)[C@@H]3[C@@H](c2c1)CNCC3 | 1 |
c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](C[N@@]2C[C@@H](CC2)O)c2c(CC1)[nH]cn2)=O | 0 |
c1ccc2nc(c(c(C(N[C@@H](CC)c3ccccc3)=O)c2c1)O)c1ccccc1 | 1 |
c1cc2c(C(N[C@@H](CC)c3ccccc3)=O)c(c(nc2cc1)c1ccccc1)OCCCN(C)C | 1 |
c1cc2c(C(N[C@@H](CC)c3ccccc3)=O)c(c(nc2cc1)c1ccccc1)OCC(O)=O | 0 |
c1cc2c(C(N[C@@H](CC)c3ccccc3)=O)c(c(c3ccccc3)nc2cc1)OCCCC(O)=O | 0 |
c1ccc2c(c(C(N[C@@H](CC)c3ccccc3)=O)c(OCCNC(Cc3c(cccc3)C(=O)O)=O)c(c3ccccc3)n2)c1 | 0 |
c1cc2c(c(OCCNC(Cc3ncccc3)=O)c(c3ccccc3)nc2cc1)C(N[C@@H](CC)c1ccccc1)=O | 0 |
c1cc2c(c(c(c3ccccc3)nc2cc1)OCCNC([C@@H]1CCCN1)=O)C(=O)N[C@@H](CC)c1ccccc1 | 0 |
c1cc2c(C(N[C@@H](CC)c3ccccc3)=O)c(c(nc2cc1)c1ccccc1)Cn1cncc1 | 0 |
C[C@H]1CN(C[C@@H](C)N1)c2c(F)c(N)c3C(=O)C(=CN(C4CC4)c3c2F)C(O)=O | 0 |
CCC1(C)CC(=O)NC1=O | 1 |
CCc1ccc2Sc3ccccc3N(CC(C)CN(C)C)c2c1 | 1 |
OCCN1CCN(CC\C=C/2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1 | 1 |
OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1 | 1 |
CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13 | 1 |
COc1cc2CCN(C)C3CC4(C=CC(=O)C=C4)c(c1O)c23 | 1 |
CCC1(CCC(=O)NC1=O)c2ccccc2 | 1 |
OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3 | 1 |
CC1=C2NC3=CC(=O)C=CC3=C2C=CN1 | 1 |
Cc1nccc2c1[nH]c3ccccc23 | 1 |
c1cc(ncc1)CSCCNc1c(cc[nH]1)[N+](=O)[O-] | 1 |
c1(cc(nc(c1C)C)C(SC(CNc1c(cc[nH]1)[N+](=O)[O-])(C)C)(C)C)C | 1 |
c1(c(oc(c1C)C(N(C(C)(N)C)C(N)(C)C)(C)C)C)C.C[NH+]O.[OH-] | 1 |
[NH]C(CC(C)C([N@@](C(C)(C)C)C(N)(C)N)(C)C)c1c(c(c[nH+][o+]1)C)[O-] | 1 |
CCNCc1c(O)c(C)ncc1CSC | 1 |
CN1C(=C(\O)Nc2ccccn2)/C(=O)c3sccc3[S]1(=O)=O | 0 |
CC(C)(C)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4 | 0 |
CN(C1CCCC[C@H]1N2CCCC2)C(=O)Cc3ccc(Cl)c(Cl)c3 | 1 |
CN1CC[C@]23[C@H]4Oc5c(OC(C)=O)ccc(C[C@@H]1[C@@H]2C=C[C@@H]4OC(C)=O)c35 | 1 |
NC(=O)OC1(CCCCC1)CC#C | 1 |
[H+].[H+].[Cl-].[Cl-].OCCN1CCCN(CCCN2c3ccccc3Sc4cc(ccc24)C(F)(F)F)CC1 | 1 |
COc1ccc2C[C@@H]3[C@@H]4CCC(=O)[C@@H]5Oc1c2[C@]45CCN3C | 1 |
CCC(O)(COC(N)=O)c1ccccc1 | 1 |
OCCOCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3 | 1 |
CN(C)CCCN1c2ccccc2CCc3ccccc13 | 1 |
CNC1(CCCCC1=O)c2ccccc2Cl | 1 |
OC(=O)C1=CC(=O)c2ccccc2N1 | 1 |
C1CN(CCC1)Cc1cccc(c1)OCCCNC(=O)C | 1 |
C1CN(CCC1)Cc1cccc(c1)OCCCNC(=O)c1ccccc1 | 1 |
C1CN(CCC1)Cc1cccc(c1)OCCCO | 1 |
C1CN(CCC1)Cc1cccc(c1)OCCCNc1ncccc1 | 1 |
C1CN(CCC1)Cc1cccc(c1)OCCCNc1nccs1 | 1 |
C1CN(CCC1)Cc1cccc(c1)OCCCNc1nc2c(o1)cccc2 | 1 |
c1c(oc(c1)CN(C)C)CSCCNc1nc(c(c[nH]1)Cc1cc2c(cc1)cccc2)=O | 0 |
CN(C)Cc1oc(cc1)CSCCNC=1NC=C(CN1)Cc1cnc(cc1)C | 0 |
c1(nccc(c1)c1nc([nH]n1)N)N(C)C | 0 |
n1(c(c2nc[nH]c2n(c1=O)C)=O)C | 1 |
Fc1ccc(cc1)C(=O)CCCN2CCC(CC2)C(=O)c3ccc(F)cc3 | 1 |
CN1CC[C@]23CCCC[C@H]2[C@H]1Cc4ccc(O)cc34 | 1 |
CCN(CC)CC(=O)Nc1c(C)cccc1C | 1 |
OC1N=C(c2ccccc2Cl)c3cc(Cl)ccc3NC1=O | 1 |
CC(C)N1CCC(CC1)N(C(=O)Cc2ccccc2)c3ccc(Cl)cc3 | 1 |
CN(C)CCOC(=O)COc1ccc(Cl)cc1 | 1 |
CC1=Nc2ccccc2C(=O)N1c3ccccc3Cl | 1 |
CN1CCN=C(c2ccccc2)c3cc(Cl)ccc13 | 1 |
CCCC(C)(COC(N)=O)COC(N)=O | 1 |
c1c2CCOc2c(cc1OC)CN[C@@H]1CCCN[C@H]1c1ccccc1 | 1 |
c1(c(cc2n(ncc2c1)CCN)Cl)Cl | 1 |
Nc1nc(NC2CC2)c3ncn([C@@H]4C[C@H](CO)C=C4)c3n1 | 1 |
CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O | 1 |
NC1=NC(=O)c2ncn(COCCO)c2N1 | 1 |
CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1 | 1 |
NCCCNCCS[P](O)(O)=O | 0 |
COc1cc(CCN)cc(OC)c1OC | 1 |
CN1CCCCC1CCN2c3ccccc3Sc4ccc(cc24)[S](C)=O | 1 |
CN[C@@H](C)Cc1ccccc1 | 1 |
Cc1ccccc1N2C(=Nc3ccccc3C2=O)C | 1 |
COc1ccccc1OCC(O)COC(N)=O | 1 |
COc1ccc2Sc3ccccc3N(CCCN(C)C)c2c1 | 1 |
COc1ccc2Sc3ccccc3N(C[C@H](C)CN(C)C)c2c1 | 1 |
CCC(C)(O)C#C | 1 |
COC(=O)C(C1CCCCN1)c2ccccc2 | 1 |
CCC1(CC)C(=O)NCC(C)C1=O | 1 |
NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O | 1 |
Nc1ccc(C(O)=O)c(O)c1 | 0 |
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O | 1 |
CN(C)N\N=C/1N=CN=C1C(N)=O | 1 |
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)=O | 0 |
CN(C)[C@H]1[C@@H]2C[C@@H]3[C@H](O)c4c(Cl)ccc(O)c4C(=C3C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O)O | 0 |
Clc1ccc2NC(=O)CC(=O)N(c3ccccc3)c2c1 | 1 |
CNCCCN1c2ccccc2Sc3ccccc13 | 1 |
C[C@@H](CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2 | 0 |