SMILES
stringlengths 17
198
| label
int64 0
1
|
|---|---|
Brc1cc(ccc1)[C@]1([NH+]=C(N2C1=NCCC2)N)c1ccc(OC(F)(F)F)cc1 | 0 |
n1cc(cnc1)-c1cc(ccc1)C1(N=C(C)C(=N1)N)Cc1ccccc1 | 0 |
O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C)CC(C)C)c1ccc([N+](=O)[O-])cc1 | 0 |
O=C1N(C)C(=NC1(c1ccccc1)c1ccncc1)N | 0 |
OC(C(NC(=O)C1CC(CCC1)C1(NC(=O)C)CCCC1)Cc1ccccc1)CC(C(=O)NCCCC)C | 0 |
Clc1cc2CC(N=C(NC(Cc3ccccc3)C=3NC(=O)C=CN=3)c2cc1)(C)C | 0 |
S1(=O)(=O)CC(Cc2cc3c([nH]cc3)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 0 |
FC(F)(F)Oc1cc(ccc1)-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)cc1 | 0 |
Brc1cc(ccc1OC)CC1CS(=O)(=O)CC([NH2+]Cc2cc(ccc2)C(C)C)C1O | 0 |
Clc1cc2CC(N=C(NC(Cc3ccccc3)C(=O)[O-])c2cc1)(C)C | 0 |
O=C1N(C)C(=N[C@]1(C1CCCCC1)c1cc(NC(=O)CCC)ccc1)N | 0 |
O1c2c(cc(cc2)-c2cc(OC(C)C)ccc2)C2(N=C(N)N(C)C2=O)CC1(C)C | 0 |
Clc1cc2CC(N=C(NC(Cc3ccsc3)C(=O)[O-])c2cc1)(C)C | 0 |
O=C1N(C)C(=NC(C1)(C)C1CC1c1cc(ccc1)\C=C\c1ccccc1)N | 0 |
O=C1N(Cc2ccc(cc2)CNC(=O)NCCCC)C(NC1(CCC1CCCCC1)CC(C)C)=N | 0 |
O=C(NCCC)c1ccc(cc1)-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccccc1 | 0 |
O=C(NCCCC)c1ccc(cc1)-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccccc1 | 0 |
s1cc(cc1C(=O)CC)[C@]1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1F | 0 |
O1CCC(CC1)C1(N=C(C)C(=N1)N)c1cc(ccc1)-c1cc(OC)ccc1 | 0 |
s1cc(nc1CC(C)(C)C)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CC1 | 0 |
O(C)c1ccc(cc1)C1(N=C(N)N(C)C1=O)c1ccccc1 | 0 |
S(=O)(=O)(n1cc(c2c1cccc2)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1)CCCC | 0 |
S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NC(COCc1cc(ccc1)C(NC2=O)c1ccc(OC)cc1)C(O)CC(C(C)C)C(=O)NCC(C)C)C | 0 |
S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2cc(OC(C)C)ccc2)C)CN1c1cccnc1)c1cc(F)ccc1 | 0 |
O1CC(N=C(N)C1)(C)c1cc(ccc1)-c1cc(OC)ccc1 | 0 |
O(C)C1CC(N=C1N)(c1cc(ccc1)-c1cccnc1)c1ccc(OC)cc1 | 0 |
Clc1cc(-c2cc3c(Oc4c(cc(OC)cc4)C34N=C(OC4)N)cc2)c(F)cc1C | 0 |
Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C12N=C(OC1COCC2)N | 0 |
O(C)c1cc(ccc1)-c1cc(ccc1)C1CC1C1(N=C(N)N(C)C(=O)C1)C | 0 |
Clc1cc2CC(N=C(NC(Cc3ccccc3)C=3NC(=O)NN=3)c2cc1)(C)C | 0 |
Brc1cc(ccc1)C1(N=C(N2C1=NCC(F)(F)C2)N)c1ccc(OC)cc1 | 0 |
O=C1N(C)C(=NC1(c1ccccc1)c1ccccc1)N | 0 |
O=C(NC1CCC1)c1ccc(cc1)-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccccc1 | 0 |
O(C)c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccccc1 | 0 |
S(=O)(=O)(N(c1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cc(ccc2)C(F)(F)F)c(cc1)C)c1ccccc1)C | 0 |
O(C)c1cc(ccc1)-c1cc(ccc1)C1(N=C(C)C(=N1)N)C | 0 |
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NCc1ccc(F)cc1)C)COCc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C | 0 |
S(=O)(=O)(N(c1ccccc1)c1nc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)C | 0 |
S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NC(COCc1cc(ccc1)C(NC2=O)c1ccccc1)C(O)CC(C(C)C)C(=O)NCC(C)C)C | 0 |
FC(F)(F)c1ccc(cc1)\C=C\C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C)CC(C)C | 0 |
O(C)c1cc(ccc1OC)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C)CC(C)C | 0 |
Fc1ccc(F)cc1-c1cc(ccc1)[C@@]1(N=C(N)N(C)C1=O)c1ccncc1 | 0 |
O1CC2(N=C1N)c1cc(ccc1Oc1c2cc(OC)cc1)-c1ccncc1 | 0 |
S(CCC(NC(=O)C(NC(=O)C)C)C(=O)NC(C(O)CC(C(=O)NCCCC)C)CC(C)C)C | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cc(ccc1)C1OCCOC1 | 0 |
S(=O)(=O)(C)c1ccc(cc1)-c1ccccc1C1C[NH2+]CC1C(=O)N1CCOCC1c1ccccc1 | 0 |
O=C(N1CCC(CC1)c1ccccc1)C1C[NH2+]CC12CCCc1c2cccc1 | 0 |
S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2cc(OC(C)C)ccc2)C)CN1c1ccncc1)c1cc(F)ccc1 | 0 |
Fc1cc(cnc1)-c1cc(ccc1)C1(N=C(N)C2N1CCCC2)C | 0 |
Clc1ccc(nc1)C(=O)Nc1cc2c(CCC23N=C(SC3)N)cc1 | 0 |
O=C1N(C)C(=NC(C1)(C)C1CC1c1cc(ccc1)CCc1ccccc1)N | 0 |
s1c(ccc1C(C)C)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1 | 0 |
OC(C(NC(=O)C1CC(CCC1)C(NC(=O)C)(C)C)Cc1ccccc1)C[NH2+]Cc1cc(ccc1)C(C)C | 0 |
Brc1cc(ccc1O)CC1CS(=O)(=O)CC([NH2+]Cc2cc(Cl)cc(Cl)c2)C1O | 0 |
O(C)c1cc(ccc1)-c1cc(ccc1)CCC=1N=C(N)N(C)C(=O)C=1 | 0 |
Clc1cc(Cl)ccc1C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C)CC(C)C | 0 |
Brc1cc(ccc1O)CC1CS(=O)(=O)CC([NH2+]Cc2nccc(c2)C(C)C)C1O | 0 |
s1cc(cc1C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1)C#C | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1onc(c1)C(C)(C)C | 0 |
S(=O)(=O)(N(c1cc(ncc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1ccccc1)C | 0 |
O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C)CC(C)C)c1c2c(ccc1)cccc2 | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC[NH2+]CC1)c1cc(ccc1)C(C)(C)C | 0 |
Clc1ccccc1-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)cc1 | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1oc(cn1)C(C)(C)C | 0 |
O1CC(NC(=O)c2cc(cc(c2)C(=O)N[C@@H](C\C=C\C1)c1ccccc1)C)C(O)C[NH2+]Cc1cc(ccc1)C(C)C | 0 |
O=C1N(Cc2ccc(cc2)CNC(=O)NCCCC)C(NC1(CC1CCCCC1)C)=N | 0 |
FC(F)(F)Oc1ccc(cc1)-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)cc1 | 0 |
n1c(cccc1N)Cn1c(ccc1-c1ccccc1)-c1ccccc1 | 0 |
O=C(N(C)C1CCCCC1)CCc1cc2cc(ccc2nc1N)-c1ccccc1C | 0 |
O1c2ncccc2C([NH2+]CC(O)C(NC(=O)C)Cc2ccccc2)CC12CCC2 | 0 |
[NH+]=1[C@@](C=2N(CCCN=2)C=1N)(c1cc(ccc1)Cc1ccccc1)c1ccccc1 | 0 |
O=C1N(CCC1)c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C | 0 |
S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NCCCCCOCC(NC2=O)C(O)C[NH2+]Cc1ccccc1)C | 0 |
O=C([O-])C(NC1=NC(Cc2c1ccc(c2)C)(C)C)Cc1ccccc1 | 0 |
S(=O)(=O)(Nc1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)Cc1ccccc1 | 0 |
O(C)c1ccc([N+](=O)[O-])cc1CC(c1ccc(OC)cc1)c1nc([nH]c1)N | 0 |
S(=O)(=O)(N(C)c1cc(cc(c1)CNC(=O)C([NH3+])(Cc1ccccc1)C)C(=O)NC(C)c1ccc(F)cc1)C | 0 |
Fc1cc(cnc1)-c1cc2c(CC(CC23N=C(OC3)N)(C)C)cc1 | 0 |
S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2cc3c([nH]cc3)cc2)C)CN1C)c1cc(F)ccc1 | 0 |
s1cccc1-c1cc(ccc1)C1CC1C1(N=C(N)N(C)C(=O)C1)C | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C#N | 0 |
S1(=O)(=O)CC(Cc2cc(Cc3cc(ccc3)C)c(O)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1 | 0 |
O1c2c(cc(cc2)-c2ccncc2)C2(N=C(N)N(C)C2=O)CC1(C)C | 0 |
OC(C(NC(=O)c1cc(Nc2ccccc2)ccc1)Cc1ccccc1)C[NH2+]C(C(=O)NC1CCCCC1)C | 0 |
Clc1cc(ccc1)-c1cc(ccc1)C1(OCCC(=N1)N)C | 0 |
S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2ccc(NC(=O)C)cc2)C)CN1C)c1cc(F)ccc1 | 0 |
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)COc1ccccc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C | 0 |
O(C)c1ccccc1C[NH2+]CC(O)C(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCCC)C)Cc1ccccc1 | 0 |
O=C1N(C)C(=NC(=C1)CCc1cc(ccc1)-c1ccccc1)N | 0 |
Brc1ccc(cc1C(C)(C)C)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1 | 0 |
O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C)CC(C)C)c1ccccc1 | 0 |
O1CC2(N=C1N)c1cc(ccc1Oc1c2cc(OC)cc1)-c1ccccc1C | 0 |
O=C1N(CC(=NC1(C)c1cc(NC(=O)c2ncc(nc2)C)ccc1)N)C | 0 |
O(C)c1ccc(cc1)Cc1cc(ccc1)[C@]1([NH+]=C(N2C1=NCCC2)N)c1ccccc1 | 0 |
O1c2c(cc(cc2)-c2ccc(OC)cc2)C2(N=C(N)N(C)C2=O)CC1(C)C | 0 |
Clc1cc2CC(N=C(NC(Cc3ccccc3)C=3NC(=O)c4c(N=3)cccc4)c2cc1)(C)C | 0 |
O1CC(N=C1N)(c1cc(ccc1)-c1cccnc1)c1ccc(OC)cc1 | 0 |
O(C)c1ccccc1-c1cc(ccc1)C1CC1C1(N=C(N)N(C)C(=O)C1)C | 0 |
s1cc(cc1)-c1cc(ccc1)C1CC1C1(N=C(N)N(C)C(=O)C1)C | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(-n2nccn2)ccc1 | 0 |