mol
stringlengths 17
198
| Class
int64 0
1
|
|---|---|
O1c2c(cc(NC(=O)c3oc(cc3)C)cc2)C2(N=C(N)N(C)C2=O)CC1(C)C | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(NC(OC)=O)CC1)c1cc(ccc1)C(C)(C)C | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(N(O)C(=O)C)CC1)c1cc(ccc1)C(C)(C)C | 0 |
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)COCc1ccccc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C | 0 |
s1cc(cc1)-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccncc1 | 0 |
O(C)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1c2c(n(c1)C(=O)N(CCC)CCC)cccc2)Cc1ccccc1 | 0 |
S(C(C)C)C(NC(=O)C(C(C)C)CC(O)C1NC(=O)c2cc(N(S(=O)(=O)C)C)cc(c2)C(=O)NC(c2cc(COC1)ccc2)c1ccccc1)C(=O)NCc1ccccc1 | 0 |
Fc1c2c(ccc1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1cc(ncc1)C(F)(F)F | 0 |
S(=O)(=O)(N(c1cc(cc(c1)/C(=N/OCC(C)C)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)c1ccccc1)C | 0 |
S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCCCC1)c1ccccc1)C | 0 |
S1(Oc2cc(cc3c2n(cc3CC)CC1)C(=O)NC([C@H](O)C[NH2+]C1CC1)Cc1ccccc1)(=O)=O | 0 |
O1c2cc(ccc2OC1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1 | 0 |
FC(F)(F)c1cc(ccc1)-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccncc1 | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N2CCCCC2=O)ccc1 | 0 |
Fc1c2c(ccc1)C(N=C2N)(c1cc(ccc1)-c1cc(cnc1)C#N)c1cc(ncc1)C(F)(F)F | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C(CO)(C)C | 0 |
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#C | 0 |
Clc1cc(ccc1)-c1cc2c(OC(CC23N=C(N)N(CC)C3=O)(C)C)cc1 | 0 |
n1cc(ccc1)-c1cc(ccc1)C1(N=C(N2C1=NCCC2)N)c1ccncc1 | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCOC1)c1cc(-n2nccc2)ccc1 | 0 |
O(C)c1cc(ccc1OC)C1(N=C(N)N(C)C1=O)C12CC3CC(C1)CC(C2)C3 | 0 |
S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NCC\C=C\COCC(NC2=O)C(O)C[NH2+]Cc1ccccc1)C | 0 |
S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2ccc(O)cc2)C)CN1C)c1cc(F)ccc1 | 0 |
O(C)c1ccc(cc1)C1(N=C(C)C(=N1)N)c1cc(ccc1)-c1cncnc1 | 0 |
O1c2c(cc(cc2)C2CCCCC2)C2(N=C(N)N(C)C2=O)CC1(C)C | 0 |
O(C)c1ccc(cc1CC)C1(N=C(N)N(C)C1=O)C12CC3CC(C1)CC(C2)C3 | 0 |
Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Oc2sccn2)cc1 | 0 |
S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1ncccc1)C | 0 |
Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CCOCC1)c1cc(ccc1)[C@H]1CCOC1 | 0 |
Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CC1)c1cc(ccc1)C(CF)(C)C | 0 |
O1CCCCNc2cc(ccc2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]Cc1cc(ccc1)C(C)C | 0 |
FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncccc2)ccc1F)N | 0 |
Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C1(N=C(N)C(=O)N(C1)C)C | 0 |
O=C1N(C)C(=NC1(c1cc(nc(c1)C)C(C)C)c1cc(ccc1)-c1cncnc1)N | 0 |
S(=O)(=O)(N(C1CCCCC1)c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)C | 0 |
Brc1cc(ccc1O)CC1CS(=O)(=O)CC([NH2+]Cc2cc(ccc2)C(C)C)C1O | 0 |
S(=O)(=O)(N(C)c1cc(cc(c1)COC(=O)C([NH3+])(Cc1ccccc1)CO)C(=O)NC(C)c1ccc(F)cc1)C | 0 |
S(=O)(=O)(N(c1ccccc1C#N)c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)C | 0 |
Clc1cc(cnc1)-c1cc(ccc1)C1(N=C(C)C(=N1)N)C1CC1 | 0 |
Brc1cscc1CC(NC1=NC(Cc2c1ccc(Cl)c2)(C)C)C(=O)[O-] | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(cc(N)c1)C(C)(C)C | 0 |
Fc1cc(cc(c1)-c1cncnc1)C1(N=C(N)N(C)C1=O)c1ccc(OC(F)(F)F)cc1 | 0 |
s1cc(cc1C(C)C)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1 | 0 |
O(C)c1ccc(cc1)C1(N=C(n2nc(cc12)C)N)c1cc(ccc1)-c1cncnc1 | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCN(C1)C(=O)N)c1cc(ccc1)C(C)(C)C | 0 |
O(CC)c1ccc(cc1)C1(N=C(N)N(C)C1=O)C12CC3CC(C1)CC(C2)C3 | 0 |
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CC1CCCCC1 | 0 |
O(C)c1ccc(cc1)C1(N=C(C)C(=N1)N)c1cc(ccc1)-c1cccnc1 | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N2C3CC(CC3)C2=O)ccc1 | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cc(ccc1)CC(C)(C)C | 0 |
S(=O)(=O)(N(C)c1cc(cc(c1)COCC([NH3+])(Cc1ccccc1)C)C(=O)NC(C)c1ccc(F)cc1)C | 0 |
S(C)c1cc(ccc1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1 | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cn(nc1)CC(C)(C)C | 0 |
Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C1(N=C(N)CNC1=O)C | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(NC(=O)C)CC1)c1cc(ccc1)C(C)(C)C | 0 |
O=C1N(Cc2ccc(cc2)CNC(=O)NCCCC)C(NC1(CC1CCCCC1)CCC1CCCCC1)=N | 0 |
S1(=O)(=O)CC(Cc2cc(F)c(N)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 0 |
s1cc(cc1C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1)C(C)C | 0 |
S1(Oc2cc(cc3c2n(cc3CC)CC1)C(=O)NC([C@H](O)C[NH2+]CC#C)Cc1ccccc1)(=O)=O | 0 |
Fc1ncccc1-c1cc(ccc1)[C@@]1([NH+]=C(N2C1=NCCC2)N)c1ccc(OC(F)(F)F)cc1 | 0 |
S(CCC(NC(=O)C(NC(=O)C)C(C)C)C(=O)NC(C(O)CC(C(=O)NCCCC)C)CC(C)C)C | 0 |
s1cccc1-c1cc(ccc1)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1 | 0 |
S1(=O)(=O)CC(Cc2cc(CC)c(O)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1 | 0 |
s1ccc(C2(N=C(N)N(C)C2=O)c2cc(ccc2)-c2cncnc2)c1C | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCN(CC1)C(=O)N)c1cc(ccc1)C(C)(C)C | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(CC1)C#N)c1cc(ccc1)C(C)(C)C | 0 |
O1c2cc(ccc2OC1)C(=O)Nc1cc(ccc1)C1(N=C(N)N(C)C1=O)C1CCCCC1 | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)/C(=C/C)/C | 0 |
O=C1N(CC2CCC(CC2)C(=O)[O-])C(=NC1(C1CCCCC1)c1ccccc1)N | 0 |
Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CC1)c1cc(ccc1)C(CF)(CF)C | 0 |
O=C(NCCC(C)(C)C)C(Cc1cc2cc(ccc2nc1N)-c1ncccc1C#N)C | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1nnn(c1)C12CC3CC(C1)CC(C2)C3 | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCN(O)C1)c1cc(ccc1)C(C)(C)C | 0 |
S(=O)(=O)(NC1CCC([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)(CC1)c1cc(ccc1)C(C)(C)C)C | 0 |
Fc1c2c(ccc1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1cc(OC)ncc1 | 0 |
Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Oc2cccnc2)cc1 | 0 |
Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Oc2nnccc2)cc1 | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N(C)C)ccc1 | 0 |
O(C)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2NC(=O)N(c2c1)CC)Cc1ccccc1 | 0 |
S1(=O)(=O)N(CCCC1)c1cc(cc(c1)/C(=N\OCC(C)C)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1 | 0 |
O1c2c(cc(OCC(C)C)cc2)C2(N=C(N)N(C)C2=O)CC1(C)C | 0 |
S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1)c1ccccc1)C | 0 |
FC1(F)COC(=NC1(C)c1cc(NC(=O)c2nn(cc2)C)ccc1F)N | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1nnn(c1)CC(C)(C)C | 0 |
Clc1cc2CC(N=C(NC(Cc3cscc3-c3cn[nH]c3)C(=O)[O-])c2cc1)(C)C | 0 |
Clc1cc(cc(Cl)c1NC(=O)C)CNC(=[NH2+])NC(=O)Cn1c2c(cc(OC)cc2)cc1 | 0 |
O1c2c(cc(cc2)-c2ccccc2)C2(N=C(N)N(C)C2=O)CC1(C)C | 0 |
Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Oc2nccnc2)cc1 | 0 |
Ic1cc(ccc1)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1 | 0 |
FC(F)(F)Oc1ccc(cc1)C1(N=C(N)N(C)C1=O)C12CC3CC(C1)CC(C2)C3 | 0 |
Clc1sc(cc1C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cncnc1)C | 0 |
Clc1cc2CC(N=C(NC(Cc3ccccc3)C=3NC(=O)C(=CN=3)C#N)c2cc1)(C)C | 0 |
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)COC(C)C)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(COC)C1=O)C)C(O)C[NH2+]Cc1cc(OC)ccc1 | 0 |
S1(=O)(=O)Nc2cc(cc3c2n(cc3CC)CCC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1 | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)C(O)C1[NH2+]CC[NH2+]C1 | 0 |
Fc1ccc(cc1)C1(N=C(C)C(=N1)N)c1cc(ccc1)-c1cccnc1 | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(Nc2cccnc2)CC1)c1cc(ccc1)C(C)(C)C | 0 |
O1CC(NC(=O)c2cc(cc(c2)C(=O)NCC\C=C\C1)C)C(O)C[NH2+]Cc1cc(ccc1)C(C)C | 0 |
n1ccc(cc1)C1(N=C(N)c2c1cccc2)c1cc(ccc1)-c1cncnc1 | 0 |