SMILES
stringlengths 17
198
| label
int64 0
1
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|---|---|
Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Oc2cncnc2)cc1 | 1 |
S(=O)(=O)(C(CCC)CCC)C[C@@H](NC(OCc1ccccc1)=O)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1 | 0 |
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[N@@H+](C1)Cc1ccccc1 | 0 |
S(=O)(=O)(N[C@@H]1C[C@H](C[C@@H](C1)C(=O)N[C@H]([C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N([C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(OC)=O)C)C)CC1CCCCC1)C(=O)N[C@H](C)C1CCCCC1)C | 0 |
S1(=O)(=O)C[C@@H](Cc2cc(F)c3NCC4(CCC(F)(F)CC4)c3c2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 0 |
O=C(N1CC[C@H](C[C@H]1c1ccccc1)c1ccccc1)[C@@H]1C[NH2+]C[C@]12CCCc1c2cccc1 | 0 |
S1(=O)(=O)C[C@@H](Cc2cc(C[C@@H]3N(CCC)C(OC3)=O)c(O)cc2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)C)C1 | 0 |
S1C[C@H](NC(OC(C)(C)C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CSC\C=C\C1)[C@@H](O)C[C@H](C(=O)N[C@@H](C(C)C)C(=O)NCCCC)C | 0 |
O(C)c1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)C12CC3CC(C1)CC(C2)C3 | 0 |
Clc1cc2CC([NH+]=C(N[C@@H](Cc3ccccc3)C=3NC(=O)c4c(N=3)ccnc4)c2cc1)(C)C | 0 |
O=C1N(CCC1)c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+]C1CCCCC1)Cc1ccccc1 | 0 |
Fc1ccc(NC(=O)c2ncc(OCC)cc2)cc1[C@]1(N=C(OCC1(F)F)N)C | 0 |
O(C(=O)[C@H]1N(CCC1)C(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](O)C)C(C)C)C)CCC(=O)N)CC1CCCCC1)CC(C)C)C)C)CC1CCCCC1)C | 0 |
S1C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2[NH2+]CCC[C@@H]2SC\C=C\C1)C)[C@@H](O)C[C@H](C(=O)NCCCC)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 |
O=C(NC[C@H]([NH3+])C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC[C@](O)(CCc1ccccc1)C(=O)Nc1cc(ccc1)C(=O)[O-])c1nnn[n-]1 | 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 |
FC(F)(F)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)c1cc(N2CCCC2=O)c2nccc(c2c1)CC)Cc1ccccc1 | 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 |
Clc1ccc(nc1)C(=O)Nc1cc(ccc1)[C@]1([NH+]=C(N)CN(C)C1=O)C | 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 |
Clc1cc2CC([NH+]=C(N[C@@H](Cc3cscc3-c3cn[nH]c3)C(=O)[O-])c2cc1)(C)C | 0 |
Clc1cc2CC([NH+]=C(N[C@@H](Cc3ccccc3)C=3NC(=O)C(=CN=3)C#N)c2cc1)(C)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 |
Clc1ccccc1-c1scc(-c2ccc(OCCC)cc2)c1CC(=O)NC(=[NH2+])N | 0 |
O=C1N[C@@H](C[C@@H](CCCCCCCC(=O)N[C@H]1C)C)[C@@H](O)C[C@H](C(=O)NCCCC)C | 0 |
Brc1cc(ccc1)C(=O)Nc1ccc(cc1)-c1n(CC(=O)NC(=[NH2+])N)c(cc1)-c1ccccc1 | 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 |
O=C1N(C)C(N[C@@]1(CC1CCCCC1)CCC1CCCCC1)=N | 0 |
Clc1cc2CC([NH+]=C(N[C@@H](Cc3cscc3CCC)C(=O)[O-])c2cc1)(C)C | 0 |
s1c2c(nc1C)C(=[NH+][C@@]2(c1cc(ccc1)-c1cncnc1)c1ccc(OC)cc1)N | 0 |
Clc1ccccc1-c1n(CC(=O)NC(=[NH2+])N)c(cc1)-c1ccc(Oc2ccc(cc2)C(=O)C)cc1 | 0 |
Clc1cc2CC([NH+]=C(N[C@@H](Cc3ccccc3)C3=NOC(=O)[N-]3)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(ccc1O)C[C@@H]1CS(=O)(=O)C[C@H]([NH2+]Cc2cc(ccc2)C2CC2)[C@H]1O | 0 |
Clc1cc(cc(Cl)c1NC(=O)C)C\N=C(\NC(=O)Cn1c2c(cccc2)cc1)/N | 0 |
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+]CCN(C1)C(=O)c1ccccc1 | 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 |
S(Oc1cc(cc(OCC(=O)NCCCCC[NH3+])c1)C(=O)N[C@H](C)c1ccc(F)cc1)(=O)(=O)Cc1ccccc1 | 0 |
O=C1N(C)C(=N[C@@]1(C12CC3CC(C1)CC(C2)C3)c1ccccc1)N | 0 |
S(=O)(=O)(N(C)c1nc2CC[C@@H](CCc3cc(C[C@]([NH3+])(C)C(OCc(c1)c2)=O)ccc3)C)C | 0 |
S(=O)(=O)(CCCCC)c1cc(ccc1)C(=O)N[C@H]([C@H](O)C[NH2+][C@H](C(=O)NC1CCCCC1)C)Cc1ccccc1 | 0 |
S1(=O)(=O)N([C@]2(C[C@@H]([N@H+](CC2)Cc2cc(OC(C)C)ccc2)C)CN1C)c1cc(F)ccc1 | 0 |
Fc1cc(N2C3(CC[NH+](CC3)Cc3ccc(NC(=O)C)cc3)C(=NC2=O)NC2CCCCC2)ccc1 | 0 |
Fc1ncccc1-c1cc(ccc1)[C@]1(N=C(OC1)N)c1ccc(OC)cc1 | 0 |
O(C)c1ccc(cc1)[C@@]1([NH+]=C(N)[C@H](OC)C1)c1cc(ccc1)-c1cccnc1 | 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 |
O=C(NC(=[NH2+])N)Cn1c(ccc1-c1ccccc1)-c1ccccc1 | 0 |
Brc1cc2c(S(=O)(=O)CC[C@@H]2OC(=O)[C@@H]2[NH2+]C[C@]3(C2)c2c(NC3=O)cccc2)cc1 | 0 |
O(Cc1ncccc1)c1ccc(cc1CNc1cccnc1N)-c1cc2[nH]ccc2cc1 | 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 |
Clc1cc(ccc1)-c1cc(ccc1)[C@@]1(OCCC(=[NH+]1)N)C | 0 |
O=C1N(Cc2ccc(cc2)CNC(=O)Nc2ccc(cc2)C#N)C(N[C@@]1(CC(C)C)C)=N | 0 |
Clc1cc2nc(n(c2cc1)[C@H](CC(=O)NCC1CCCCC1)CC)N | 0 |
O(C)c1ccc(cc1)[C@@]1([NH+]=C(N)CC1)c1cc(ccc1)-c1cncnc1 | 0 |
Clc1cc2nc(n(c2cc1)[C@H](CC(=O)NC1C2CC3CC1CC(C2)C3)CC)N | 0 |
[nH]1c2cc(ccc2cc1)-c1cc(ccc1)CNc1cccnc1N | 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 |
O=C1N(C)C(N[C@](C1)(C)[C@@H]1C[C@H]1c1ccccc1)=N | 0 |
Brc1cc2c(SCC[C@@H]2OC(=O)[C@@H]2[NH2+]C[C@]3(C2)c2c(NC3=O)cccc2)cc1 | 0 |
S(=O)(=O)(Nc1cc(Nc2ncnc(c2)-c2ccccc2)ccc1C)C | 0 |
O(C)c1cc(ccc1)-c1cc(ccc1)CCc1nc(N)ccc1 | 0 |
O(C(=O)[C@@H]1[NH2+]C[C@]2(C1)c1c(NC2=O)cccc1)C1(CCCCC1)C#N | 0 |
Clc1cc2nc(n(c2cc1)CCCC(=O)N(C)C1CCCCC1)N | 0 |
O=C([O-])[C@@H](\[NH+]=C\1/NC(Cc2c/1cccc2)(C)C)Cc1ccccc1 | 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 |
S1CC[C@@](N=C1N)(C)c1ccc(OC)cc1 | 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 |
[nH]1c2cc(ccc2cc1)CCc1nc(N)ccc1 | 0 |
O1[C@@H]2COCC[C@@]2(N=C1N)c1cc(ccc1)-c1cncnc1 | 0 |
[NH+]=1[C@](N=C(c2ccccc2)C=1N)(C)c1cc(ccc1)-c1cccnc1 | 0 |
n1cccc(NCc2cc(ccc2)-c2cccnc2)c1N | 0 |
O1CCC(OC(=O)[C@@H]2[NH2+]C[C@]3(C2)c2c(NC3=O)cccc2)CC1 | 0 |
O=C1NC(=NC(=C1)CCc1cc2[nH]ccc2cc1)N | 0 |
Clc1cc(ccc1OCCCC)CSC(=[NH2+])N | 0 |
o1cccc1C[N@H+](Cc1cc(ccc1)CCc1cccnc1N)C | 0 |
n1cccc(NCc2ccccc2)c1N | 0 |
Clc1cc(ccc1)CN1C(=O)[C@](NC1=N)(CC(C)C)C | 0 |
Fc1ccc(cc1)CC1CC[NH2+]CC1 | 0 |
O=C1N(C)C(=NC(=C1)[C@H]1C[C@H]1c1ccccc1)N | 0 |
Clc1cc(ccc1)CN1C(=O)C(NC1=N)(C)C | 0 |
Clc1cc2nc(n(c2cc1)CCCO)N | 0 |
n1c2c(nc(N)c1N1CCCC1)cccc2 | 0 |
Clc1cc(ccc1)CCc1cccnc1N | 0 |