SMILES
stringlengths 17
198
| label
int64 0
1
|
|---|---|
S1CC(=NC1(c1cc(ccc1)-c1cc(OC)ccc1)c1ccncc1)N | 0 |
s1nc(cc1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1 | 0 |
Clc1cc2CC(N=C(NC(Cc3cscc3C#CC)C(=O)[O-])c2cc1)(C)C | 0 |
FC(F)(F)Oc1ccc(cc1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1OC | 0 |
S1(=O)CC(Cc2cc(O)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 0 |
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)/C(/F)=C/C1CC1 | 0 |
S1(=O)(=O)N(C2C=C(C=C3N(CC[NH+](C23)CC1)CC)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1)C | 0 |
Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(OCCCCC)cc1 | 0 |
Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C1(N=C(N)c2c1cccc2)C | 0 |
Fc1ccc(cc1-c1cccnc1F)C1(N=C(N)N(C)C1=O)c1cc(C)c(OC)cc1 | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C1CCOCOC1 | 0 |
S1(=O)(=O)CC(Cc2cc(F)c3NCC4(CCC4)c3c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 0 |
ClC1=CN=C(NC1=O)C(NC1=NC(Cc2c1ccc(Cl)c2)(C)C)Cc1ccccc1 | 0 |
Clc1cc2CC(N=C(NC(Cc3cscc3CCC3CC3)C(=O)[O-])c2cc1)(C)C | 0 |
OC(C(NC(=O)C1CC(CCC1)C(NC(=O)CC)(C)C)Cc1ccccc1)C[NH2+]Cc1cc(ccc1)C(C)C | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cc(ccc1)C1OCCC1 | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cc(ccc1)C1(OCCC1)C | 0 |
O=C(NCC=C)c1ccc(cc1)-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccccc1 | 0 |
Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Oc2ccncc2)cc1 | 0 |
IC1=CN=C(NC1=O)C(NC1=NC(Cc2c1ccc(Cl)c2)(C)C)Cc1ccccc1 | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)[C@H](O)[C@H]1[NH2+]Cc2c(C1)cccc2 | 0 |
Brc1ccccc1C1C[NH2+]CC1C(=O)N1CCC(CC1c1ccccc1)c1ccccc1 | 0 |
Clc1cc(ccc1)-c1cc2c(OC(CC23N=C(N)N(CC(F)(F)F)C3=O)(C)C)cc1 | 0 |
Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CCC1)c1cc(ccc1)C(C)(C)C | 0 |
Brc1cc(ccc1)CC1CS(=O)(=O)CC([NH2+]Cc2cc(ccc2)C(C)(C)C)C1O | 0 |
Clc1cc2CC(N=C(NC(Cc3cscc3CCC)C(=O)[O-])c2cc1)(C)C | 0 |
O(C)c1ccc(cc1C)C1(N=C(N)N(C)C1=O)c1cc(-c2cccnc2)c(cc1)C#N | 0 |
o1cc(cc1)-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccncc1 | 0 |
Clc1cc2CC(N=C(NC(Cc3cscc3CC)C(=O)[O-])c2cc1)(C)C | 0 |
S1CCC(=NC1(C)c1cc(ccc1)-c1cc(OC)ccc1)N | 0 |
s1c2c(nc1C)C(=NC2(c1cc(ccc1)-c1cncnc1)c1ccc(OC)cc1)N | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1nccc(c1)C(C)(C)C | 0 |
O1CCCCNc2cc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]C(COC)c1cc(ccc1)C(C)(C)C)COC | 0 |
S1(=O)(=O)CC(Cc2cc(OCCC)ccc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)CC | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N2CCCOCC2)ccc1 | 0 |
O=C1c2c(cc(cc2)-c2cncnc2)C2(N=C(N)N(C)C2=O)CC1(C)C | 0 |
Brc1ccsc1CC(NC1=NC(Cc2c1ccc(Cl)c2)(C)C)C(=O)[O-] | 0 |
S(=O)(=O)(C)c1cc(ccc1)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1 | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cc(c[n+]([O-])c1)CC(C)(C)C | 0 |
Fc1ncccc1-c1cc(ccc1)[C@]1([NH+]=C(N2C1=NCCC2)N)c1cc2OC(F)(F)Oc2cc1 | 0 |
Fc1ccc(OC)cc1-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)cc1 | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N2CCCOCC2=O)ccc1 | 0 |
Clc1cc2CC(N=C(NC(Cc3ccccc3)C=3NC(ON=3)=O)c2cc1)(C)C | 0 |
Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CC1)c1cc(ccc1)[C@H]1CCOC1 | 0 |
Brc1cc(ccc1)CC1CS(=O)(=O)CC([NH2+]Cc2cc(ccc2)C(C)C)C1O | 0 |
Clc1cc2CC(N=C(NC(Cc3cscc3C#C)C(=O)[O-])c2cc1)(C)C | 0 |
Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C12N=C(SCC1C2)N | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cc(cnc1)CC(C)(C)C | 0 |
Clc1cc(cnc1)-c1cc2c(CC(CC23N=C(OC3)N)(C)C)cc1 | 0 |
FC(F)(F)Oc1ccc(cc1)[C@]1([NH+]=C(N2C1=NCCC2)N)c1cc(ccc1)-c1cncnc1 | 0 |
S1CC(=NC1(c1cc(ccc1)-c1cccnc1)c1ccc(OC)cc1)N | 0 |
OC(C(NC(=O)C1CC(CCC1)C(NC(=O)C)C(C)C)Cc1ccccc1)CC(C(=O)NCCCC)C | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C1CCCC1=O | 0 |
Fc1ncccc1-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)cc1 | 0 |
O(C)c1cc(ccc1)-c1cc(ccc1)C1(N=C(C)C(=N1)N)C1CCN(CC1)C(=O)C | 0 |
Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Oc2ncccc2)cc1 | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)CC(C)C | 0 |
O=C1N(CC(=NC1(C)c1cc(NC(=O)c2ncc(cc2)C#N)ccc1)N)C | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N2CCCC2=O)ccc1 | 0 |
Clc1cc2CC(N=C(NC(Cc3cscc3-c3occn3)C(=O)[O-])c2cc1)(C)C | 0 |
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C)c1ccc(F)cc1)-c1nc([nH]n1)C([NH3+])(Cc1ccccc1)C)C | 0 |
Clc1cc(cc(Cl)c1NC(=O)C)CNC(=[NH2+])NC(=O)Cn1c2cc(ccc2cc1)CN(S(=O)(=O)C)C | 0 |
Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Oc2ccccc2)cc1 | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCN(C1)C(OCc1ccccc1)=O)c1cc(ccc1)C(C)(C)C | 0 |
O=C1N(C)C(=NC1(C1CCCCC1)c1cc(NC(=O)c2n(ccc2)C)ccc1)N | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)c1c2cc(ccc2n(c1)C(=O)N(CCCC)C)C(OCc1ccccc1)=O)C(O)C[NH2+]Cc1cc(OC)ccc1 | 0 |
O(CCCC)c1ccc(cc1)C1(N=C(N)N(C)C1=O)C12CC3CC(C1)CC(C2)C3 | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1nn(cc1)CC(C)(C)C | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]Cc2c(C1)cccc2O | 0 |
S1(=O)(=O)CC(Cc2cc(CC)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 0 |
FC(F)(F)Oc1ccc(cc1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1ccc(OC)nc1 | 0 |
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)CC | 0 |
Fc1c(cccc1OC)-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)cc1 | 0 |
Fc1ncc(cc1)-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)cc1 | 0 |
S1(Oc2c(N1c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)cccc2)(=O)=O | 0 |
S(=O)(=O)(N(C)c1cc(cc(c1)COCC([NH3+])(Cc1ccccc1)C(F)F)C(=O)NC(C)c1ccc(F)cc1)C | 0 |
S(=O)(=O)(N(c1cc(ccc1C)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1ccccc1)C | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C1CCCC1 | 0 |
O=C1N(CCCCCC(=O)[O-])C(=NC1(C1CCCCC1)c1ccccc1)N | 0 |
Clc1cc2c(OC3(CC2[NH2+]CC(O)C(NC(=O)C)Cc2ccccc2)CCC3)nc1 | 0 |
Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Nc2cncnc2)cc1 | 0 |
Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CC1)c1cc(-n2nccc2)ccc1 | 0 |
O=C1N(C)C(=NC1(C1CCCCC1)c1ccccc1)N | 0 |
S1(=O)(=O)CC(Cc2cc(CCO)c(O)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1 | 0 |
S(=O)(=O)(N(C)c1cc(cc(c1)COCC([NH3+])(Cc1ccccc1)CF)C(=O)NC(C)c1ccc(F)cc1)C | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N2CCCNC2=O)ccc1 | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CCCC)C1=O)CCc1ccccc1)C(O)C1[NH2+]Cc2c(C1)cccc2 | 0 |
S1CCC(=NC1(C)c1cc(ccc1)-c1cncnc1)N | 0 |
Clc1cc(cc(Cl)c1NC(=O)C)CNC(=[NH2+])NC(=O)Cn1c2c(cccc2)cc1 | 0 |
Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C1(N=C(N)N(C)C1=O)C | 0 |
O1CCCC1CN1C(=O)C(N=C1N)(C1CCCCC1)c1ccccc1 | 0 |
O=C1N(C)C(=NC1(C1CCCCC1)C1CCCCC1)N | 0 |
Fc1cc(cc(F)c1)CN1C(=O)C(N=C1N)(C1CCCCC1)c1ccccc1 | 0 |
Clc1cc2CC(N=C(NC(Cc3cscc3-c3cn(nc3)C)C(=O)[O-])c2cc1)(C)C | 0 |
s1cc(nc1N)C(Cc1cc([N+](=O)[O-])ccc1OC)c1ccc(OC)cc1 | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)-c1occc1 | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)c1c2c(n(c1)C(OCCCC)=O)cccc2)C(O)C[NH2+]Cc1cc(OC)ccc1 | 0 |
S1(=O)(=O)CC(Cc2ccccc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1 | 0 |
S1(=O)(=O)CC(Cc2cc(ccc2)COCCC)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1 | 0 |