text stringlengths 19 139 | label int64 0 1 |
|---|---|
Fc1cc(cc(F)c1)C[C@H](NC(=O)[C@@H](N1CC[C@](NC(=O)C)(CC(C)C)C1=O)CCc1ccccc1)[C@H](O)[C@@H]1[NH2+]C[C@H](OCCC)C1 | 1 |
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1)C | 1 |
S1(=O)(=O)C[C@@H](Cc2cc(O[C@H](COCC)C(F)(F)F)c(N)c(F)c2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 1 |
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)Cc1ccccc1)C | 1 |
S1(=O)C[C@@H](Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 1 |
S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)Cc1ccccc1 | 1 |
S(=O)(=O)(N(c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+][C@H](C(=O)NC1CCCCC1)C)Cc1ccccc1)c1ccccc1)C | 1 |
S1(=O)C[C@@H](Cc2cc(O[C@H](COC)C(F)(F)F)c(N)c(F)c2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 1 |
Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)C[NH2+]Cc1cc(OC)ccc1 | 1 |
Ic1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)Cc1cc(F)cc(F)c1 | 1 |
Fc1ccc(cc1)C[C@H](NC(=O)C)[C@H](O)C[NH2+][C@H]1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2 | 1 |
O(C)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)[C@@H](N1CC[C@](NC(=O)C)([C@H](CC)C)C1=O)CCc1ccccc1)Cc1ccccc1 | 1 |
s1ccnc1-c1cc(ccc1)C[C@H](NC(=O)[C@H](OC)C)[C@H](O)C[NH2+][C@H]1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2 | 1 |
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1)C)COCc1cc(F)cc(F)c1)C(=O)N[C@H](C)c1ccccc1)C | 1 |
Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)[C@@H]1[NH2+]CC[C@H](OCC)C1 | 1 |
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)C[NH2+][C@H](C(=O)NCC(C)C)C)C(=O)N[C@H](C)c1ccc(F)cc1)C | 1 |
O1C[C@]2(N=C1N)c1cc(ccc1Oc1c2cc(OCC(C)C)cc1)-c1cncnc1 | 1 |
Fc1cc(cc(F)c1)C[C@H](NC(=O)[C@@H](N1CC[C@](NC(=O)C)(CC(C)C)C1=O)CCc1ccccc1)[C@H](O)[C@@H]1[NH2+]Cc2c(C1)cccc2 | 1 |
Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C(=O)N)C(=O)N(CCC)CCC)[C@H](O)C[NH2+]Cc1cc(OC)ccc1 | 1 |
O=C(NCC1CCCCC1)[C@@H](Cc1cc2cc(ccc2nc1N)-c1ccccc1C)CCC | 1 |
Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(O[C@@H](C1)C(F)(F)F)N)C | 1 |
O=C1N(CCC1)c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+][C@H](C(=O)NC1CCCCC1)C)Cc1ccccc1 | 1 |
Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(O[C@H](C(F)(F)F)[C@@H]1F)N)C | 1 |
Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)[C@@H]1[NH2+]CC[C@@H](C1)C\C=C\C=C/C | 1 |
Fc1ccc(cc1C#CCCCF)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | 1 |
S(=O)(=O)(N(c1cc(ccc1)C(=O)N[C@H]([C@H](O)C[NH2+][C@H](C(=O)NC1CCCCC1)C)Cc1ccccc1)c1ccccc1)C | 1 |
O1c2ncc(cc2[C@@H]([NH2+]C[C@@H](O)[C@@H](NC(=O)[C@H](OC)C)Cc2cc3OCOc3cc2)CC12CCC2)CC(C)(C)C | 1 |
O1CCCCNc2cc(cc(c2)C(=O)N[C@@H](Cc2cc1ccc2)[C@H](O)C[NH2+]C1(CC1)c1cc(ccc1)C(C)C)COC | 1 |
Fc1cc(cc(F)c1)C[C@H](NC(=O)c1c2cc(ccc2n(c1)C(=O)N(CCCC)C)C#N)[C@H](O)C[NH2+]Cc1cc(OC)ccc1 | 1 |
Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(O[C@@H](C1)C(F)(F)F)N)CF | 1 |
S1(=O)(=O)N(c2c(CCC1)c(NCC)cc(c2)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1)C | 1 |
Fc1ccc(cc1-c1cncnc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)(F)F)cc1 | 1 |
Fc1ccc(F)cc1-c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccncc1 | 1 |
Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OCC1(F)F)N)C | 1 |
Clc1cc(ccc1)-c1cc2c(OC(C[C@@]23N=C(N)N(C)C3=O)(C)C)cc1 | 1 |
S(=O)(=O)(N(C)c1cc(cc(c1)COC(=O)[C@]([NH3+])(Cc1ccccc1)C)C(=O)N[C@H](C)c1ccc(F)cc1)C | 1 |
Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OC[C@@H]1F)N)C | 1 |
O=C1N(C)C(=N[C@]1(c1cc(nc(c1)CC)CC)c1cc(ccc1)-c1cncnc1)N | 1 |
FC(F)(F)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)c1cc(N2CCCC2=O)cc(NCC)c1)Cc1ccccc1 | 1 |
O(C)c1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1 | 1 |
Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(O[C@@H](C(F)(F)F)[C@@H]1F)N)C | 1 |
Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C(C)(C)C | 1 |
O=C1N(C)C(=N[C@@]12CC(Cc1c2cc(cc1)-c1cncnc1)(C)C)N | 1 |
S1(=O)(=O)C[C@@H](Cc2cc(C[C@H](O)C(F)(F)F)c(N)c(F)c2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 1 |
Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OCC1(F)F)N)CF | 1 |
Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OCC1)N)C | 1 |
S(CC[C@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCCCC)C)CC(C)C)C | 1 |
Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OCC1)N)C(F)F | 1 |
S1(=O)(=O)C[C@@H](Cc2cc3c([nH]cc3CC(F)F)cc2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 1 |
O=C1N(C)C(=N[C@@]1(c1cc(ccc1)-c1cccnc1)c1ccncc1)N | 1 |
s1cc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1 | 1 |
O=C(NC1CCCCC1)CCc1cc2cc(ccc2nc1N)-c1ccccc1C | 1 |
Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OC[C@@H]1F)N)CF | 1 |
FC1(F)CN2C(=NC1)[C@]([NH+]=C2N)(c1cc(ccc1)C#CCOC)c1ccc(OC(F)F)cc1 | 1 |
O=C1N(C)C(=N[C@@]1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)CC)N | 1 |
O1c2c(cc(cc2)-c2cc(ccc2)C#N)[C@]2(N=C(N)N(C)C2=O)CC1(C)C | 1 |
O(C)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)c1c2c(n(c1)C(=O)N(CCCC)CCCC)cccc2)Cc1ccccc1 | 1 |
S1(=O)(=O)N([C@]2(C[C@@H]([N@H+](CC2)Cc2cc(OC(C)C)c(O)cc2)C)CN1C)c1cc(F)ccc1 | 1 |
Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Oc2cncnc2)cc1 | 1 |
O=C(N1CC[C@H](C[C@H]1c1ccccc1)c1ccccc1)[C@@H]1C[NH2+]C[C@]12CCCc1c2cccc1 | 0 |
O(C)c1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)C12CC3CC(C1)CC(C2)C3 | 0 |
Fc1ccc(NC(=O)c2ncc(OCC)cc2)cc1[C@]1(N=C(OCC1(F)F)N)C | 0 |
O(C)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)c1cc(ccc1)C(=O)N(CCC)CCC)Cc1ccccc1 | 0 |
Fc1ccc(cc1-c1cncnc1)[C@]1([NH+]=C(N)c2c1cccc2F)c1cc(ncc1)C(F)(F)F | 0 |
O(C)c1cc(ccc1)-c1cc(ccc1)CC[C@]1(N=C(N)N(C)C(=O)C1)C | 0 |
S(=O)(=O)(N(C)c1cc(cc(c1)C(OC[C@]([NH3+])(Cc1ccccc1)CO)=O)C(=O)N[C@H](C)c1ccc(F)cc1)C | 0 |
Clc1cc(-c2cc3c(Oc4c(cc(OC)cc4)[C@@]34N=C(OC4)N)cc2)c(F)cc1 | 0 |
Brc1cscc1C[C@H](NC1=[NH+]C(Cc2c1ccc(Cl)c2)(C)C)C(=O)[O-] | 0 |
O(C)c1cc(ccc1)-c1cc(ccc1)[C@]1(N=C(N)N(C)C(=O)C1)C | 0 |
S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)N[C@@H](COC\C=C\C[C@H](NC2=O)c1ccccc1)[C@H](O)C[NH2+]Cc1cc(ccc1)C(C)C)C | 0 |
Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(OCCCC#N)cc1 | 0 |
Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OC[C@H]1F)N)C | 0 |
s1cc(cc1C1([NH2+]C[C@@H](O)[C@@H](NC(=O)C)Cc2cc(F)cc(F)c2)CC1)CC(C)(C)C | 0 |
S(CC[C@H](NC(=O)CCC(C)C)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCCCC)C)CC(C)C)C | 0 |
O(CCC)c1cc(cc(N2CCCC2=O)c1)C(=O)N[C@H]([C@H](O)C[NH2+][C@H](C(=O)NC1CCCCC1)C)Cc1ccccc1 | 0 |
Clc1cc2CC([NH+]=C(N[C@@H](Cc3cscc3CCC)C(=O)[O-])c2cc1)(C)C | 0 |
Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(O[C@H](C1)C(F)(F)F)N)C | 0 |
Brc1cc(cc(F)c1N)C[C@@H]1CS(=O)(=O)C[C@H]([NH2+]Cc2cc(ccc2)C(F)(F)C)[C@H]1O | 0 |
O=C1N(C)C(=N[C@@]1(C12CC3CC(C1)CC(C2)C3)c1ccccc1)N | 0 |
S1(=O)(=O)N([C@]2(C[C@@H]([N@H+](CC2)Cc2cc(OC(C)C)ccc2)C)CN1C)c1cc(F)ccc1 | 0 |
Fc1ncccc1-c1cc(ccc1)[C@]1(N=C(OC1)N)c1ccc(OC)cc1 | 0 |
Fc1cc(ccc1OC)[C@H](Cc1cc([N+](=O)[O-])ccc1OC)c1nc([nH]c1)N | 0 |
O=C(N[C@H]([C@@H](O)C[C@H](C(=O)NCCCC)C)Cc1ccccc1)[C@H]1C[C@H](CCC1)C(NC(=O)C)(C)C | 0 |
Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@@H](O)C[NH2+]Cc1cc(OC)ccc1 | 0 |
O(C)c1cc(ccc1)-c1cc(ccc1)[C@@H]1C[C@@H]1C=1N=C(N)N(C)C(=O)C=1 | 0 |
Brc1cc(ccc1C#N)COC(=O)[C@@H]1[NH2+]C[C@]2(C1)c1c(NC2=O)cccc1 | 0 |
Clc1cc2nc(n(c2cc1)[C@H](CC(=O)NCC1CCCCC1)CC)N | 0 |
Clc1cc(cnc1)-c1cc(ccc1)[C@@]12N=C(O[C@@H]1CCCC2)N | 0 |
O=C1Nc2c(cccc2)[C@]12C[C@@H]([NH2+]C2)C(OCc1ccc(cc1)C#N)=O | 0 |
O=C1N(C)C(=NC(=C1)[C@H]1C[C@H]1c1ccc(cc1)-c1cc(ccc1)C)N | 0 |
Brc1cc2c(OC(C[C@@]23N=C(N)N(C)C3=O)(C)C)cc1 | 0 |
[NH+]=1C(C=2N(CCCN=2)C=1N)(c1ccccc1)c1ccccc1 | 0 |
O(C)c1cc(cnc1)-c1cc(ccc1)CNc1cccnc1N | 0 |
O=C1N(C)C(=N[C@@](C1)(CCc1ccccc1)C)N | 0 |
O=C1N(Cc2ccc(cc2)CNC(=O)NCCCC)C(N[C@@]1(CC(C)C)C)=N | 0 |
O=C1Nc2c(cccc2)[C@]12C[C@@H]([NH2+]C2)C(OCc1ccccc1)=O | 0 |
n1cccc(NCc2cc(ccc2)-c2cccnc2)c1N | 0 |
Clc1cc(ccc1OCCCC)CSC(=[NH2+])N | 0 |
Clc1cc(ccc1)CN1C(=O)[C@](NC1=N)(CC(C)C)C | 0 |
O=C1N(C)C(=NC(=C1)[C@H]1C[C@H]1c1ccccc1)N | 0 |
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