text stringlengths 17 198 | label float64 2.54 10.5 |
|---|---|
OC(C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C([NH3+])Cc1c2c([nH]c1)cccc2)Cc1c2c([nH]c1)cccc2)CO)CCC(=O)[O-])C(C)C)CC(=O)N)CC(C)C)CC(C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-])C)C | 10.522879 |
S1(=O)(=O)N(CCCC1)c1cc(ccc1)C(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]Cc1cc(OC)ccc1 | 7.130768 |
O(C(=O)CN1C(C)=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@@H](C)C(C(=O)NOCc2ccccc2)=C1C)CC | 4.809668 |
O(C)c1ccc(cc1C)[C@]1(N=C(N)N(C)C1=O)C12CC3CC(C1)CC(C2)C3 | 4.346788 |
Fc1cc(cnc1)-c1cc2c(CC(CC23N=C(OC3)N)(C)C)cc1 | 5.233587 |
Clc1cc(cnc1)-c1cc2c(SC(CC23N=C(N)N(C)C3=O)(C)C)cc1 | 7.657578 |
S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCCCC1)c1ccccc1)C | 6.614394 |
FCCC[C@@H](F)c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | 7.09691 |
O(C)c1c(cc(cc1C)C1(N=C(C)C(=N1)N)c1cc(ccc1)-c1cc(cnc1)C#CC)C | 7.585027 |
O1c2c(cc(cc2)-c2cncnc2)C2(N=C(N)N(C)C2=O)CC1(C)C | 6.821023 |
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)C1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C)C | 7.040958 |
Clc1ccccc1-c1cc(ccc1)C[NH+]1CCC2(N(S(=O)(=O)NC2)c2cc(F)ccc2)CC1C | 5.769551 |
s1cc(nc1C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CC1)CC(C)(C)C | 5.028724 |
O=C([O-])[C@@H](\[NH+]=C\1/NC(Cc2c/1cccc2)(C)C)Cc1ccccc1 | 4.565431 |
O(C)c1cc(ccc1)-c1cc(ccc1)C1(N=C(C)C(=N1)N)C | 5.455932 |
O1CCCCNc2cc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)COC | 7.221849 |
O=C(NCCC)c1ccc(cc1)-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccccc1 | 5.522879 |
Fc1cc(cc(F)c1)CC(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCCCC)C)C(O)C[NH2+]Cc1cc(OC)ccc1 | 7.49485 |
s1cc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1 | 7.221849 |
Clc1cc2nc(n(c2cc1)C(CC(=O)NCC[NH+]1CCOCC1)CC)N | 3.356547 |
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#C | 6.585027 |
OC(C(NC(=O)C1CC(CCC1)C(NC(=O)C)(C)C)Cc1ccccc1)C[NH2+]Cc1cc(ccc1)C(C)C | 5.376751 |
O(C)c1cc(ccc1)-c1cc(ccc1)[C@@H]1C[C@@H]1C=1N=C(N)N(C)C(=O)C=1 | 5.337242 |
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NCC(O)(Cc1ccccc1)CO)C(=O)NC(C)c1ccc(F)cc1)C | 4.603801 |
Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CC1)c1cc(ccc1)C(CF)(C)C | 6.537602 |
Fc1ccc(cc1-c1cncnc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)(F)F)cc1 | 7.69897 |
O(C)c1cc(ccc1)C(=O)NCC(O)C(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCCC)C)Cc1ccccc1 | 4 |
Fc1ncccc1-c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | 8 |
S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(CO)(C)C)C1 | 7.920819 |
O1c2c(cc(cc2)CC)[C@@H]([NH2+]C[C@@H](O)[C@H]2NC(=O)C=3C=CC(=O)N(CCCCc4cc(C2)ccc4)C=3)CC12CCC2 | 8.60206 |
O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)COC)Cc2cc(ccc2)-c2nccn2C)CC12CCC2)CC(C)(C)C | 7.19382 |
Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CCCC | 8 |
Brc1ccccc1C1C[NH2+]CC1C(=O)N1CCOCC1c1ccccc1 | 4.327902 |
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]Cc2c(C1)cccc2OC | 8.376751 |
Fc1ncccc1-c1cc(ccc1)[C@]1([NH+]=C(N2CC(N=C12)(C)C)N)c1ccc(OC(F)(F)F)cc1 | 6.721246 |
O1c2c(cc(cc2)-c2cc(OC)ccc2)C2(N=C(N)N(C)C2=O)CC1(C)C | 7.167491 |
S1(=O)(=O)N(CCCC1)c1cc(cc(c1)/C(=N\OCc1ccccc1)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1 | 7.508638 |
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C)c1ccc(F)cc1)CCCC([NH3+])(Cc1ccccc1)CO)C | 4.649752 |
s1cc(nc1)-c1cc(ccc1)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1 | 6.958607 |
FCCCCC#Cc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | 7.39794 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(NC(OC)=O)CC1)c1cc(ccc1)C(C)(C)C | 6.619789 |
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)CCCC | 7.522879 |
s1cc(cc1C1(N=C(N)N(C)C(=O)C1)C)-c1cc(ccc1)C#N | 7.251812 |
S(=O)(=O)(N(C)c1cc(cc(c1)/C(=N\OCC=C)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C | 6.821023 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1occ(n1)C(C)(C)C | 3.860751 |
s1cc(cc1C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1)C(C)(C)C | 6.982966 |
Clc1cc2nc([nH]c2cc1)N | 3.136083 |
s1cc(cc1C12N=C(N)N(C)C(=O)C1CN(C2)c1ncccc1OC)-c1cc(ccc1)C#N | 8.522879 |
O=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)C)N | 7 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(CC1)CO)c1cc(ccc1)C(C)(C)C | 7.420217 |
O1c2c(cc(cc2)C2CCCCC2)C2(N=C(N)N(C)C2=O)CC1(C)C | 6.555955 |
O1CC2(N=C1N)c1cc(ccc1Oc1c2cc(OC)cc1)-c1cc(ccc1)C | 5.777284 |
Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Oc2nnccc2)cc1 | 6.387216 |
O1CCCCNc2nc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)C | 7.568636 |
O=C(NC(=[NH2+])N)Cn1c(ccc1-c1ccccc1)-c1ccccc1 | 5.431799 |
O1CCN(CC1)C(=O)CN1C(C)=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@H](C)C(C(OCc2ccccc2)=O)=C1C | 4.546682 |
Clc1sc(cc1C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cncnc1)C | 6.327902 |
O1c2c(cc(cc2)CC)C([NH2+]CC(O)C2NC(=O)C=3C=C(N4CCCC4)C(=O)N(CCCCc4cc(C2)ccc4)C=3)CC12CCC2 | 8.60206 |
O(C(=O)C1=CN(C=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@@H]1CCC)CC(OC(C)C)=O)C(C)(C)C | 4.609065 |
S(=O)(=O)(N(C)c1cc(cc(c1)CNC(=O)C([NH3+])(Cc1ccccc1)CO)C(=O)NC(C)c1ccc(F)cc1)C | 4.742322 |
Clc1cc2nc(n(c2cc1)C(CC(=O)NCc1cc(F)ccc1)CC)N | 3.468521 |
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+]CN(Cc2ccccc2)C1=O | 8.30103 |
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(CCCC(C)C)(C)C)C | 8.30103 |
O(C)c1ccc(cc1CC)C1(N=C(N)N(C)C1=O)C12CC3CC(C1)CC(C2)C3 | 6.552842 |
O=C1Nc2c(cccc2)[C@]12C[C@@H]([NH2+]C2)C(OCc1ccccc1)=O | 4.067019 |
Fc1ncc(cc1)C(=O)NC(Cc1cc2OCOc2cc1)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2 | 7.315155 |
Fc1ccc(cc1-c1cncnc1)C1(N=C(N)N(C)C1=O)c1cc(C)c(OC)cc1 | 7.69897 |
Fc1ccc(cc1C#CC1CC1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | 7.69897 |
O=C(C)c1ccccc1-c1cc2cc(CC(C(=O)NCCC(C)(C)C)C)c(nc2cc1)N | 7.823909 |
S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)c1ccc(OC)cc1)C | 7.958607 |
O=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cc(ncc1)C(C)C)N | 7.154902 |
S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC([C@H](O)C[NH2+]CC(F)(F)C(F)(F)F)Cc1ccccc1)C | 7.49485 |
O(C)c1c(cc(cc1C)[C@@]1(N=C(C)C(=N1)N)c1cc(ccc1)-c1cncnc1)C | 5.823909 |
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 | 6.39794 |
O=C1N[C@@H](C[C@@H](CCCCCCCCC(=O)N(C)[C@H]1C)C)[C@H](O)C[NH2+]Cc1cc(ccc1)C(C)C | 7.568636 |
S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NC(c1cc(COCC(NC2=O)C(O)CC(C(C)C)C(=O)NCC(C)C)ccc1)CCCOC)C | 5.721246 |
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C)c1ccc(F)cc1)-c1onc(n1)C([NH3+])(Cc1ccccc1)C)C | 5.737549 |
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CC(C)C)C1=O)CCc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1 | 7.69897 |
S1(=O)(=O)N(C2C=C(C=C3N(CC[NH+](C23)CC1)CC)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1)C | 6.259637 |
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(O)CCC)C1=O)C)C(O)C[NH2+]Cc1cc(OC)ccc1 | 7.167491 |
Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)C3(CC2)CC3)C)c(F)cc1 | 7.508638 |
Clc1cc(cc(Cl)c1NC(=O)C(C)C)CNC(=[NH2+])NC(=O)Cn1c2c(cccc2)cc1 | 5.764472 |
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 | 6.619789 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCN(C1)C(=O)C)c1cc(ccc1)C(C)(C)C | 5.886056 |
s1ccc(C2(N=C(N)N(C)C2=O)c2cc(ccc2)-c2cncnc2)c1C | 6.431799 |
s1cc(cc1C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1)CC(C)(C)C | 6.882729 |
FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2occ(c2c1)CC)Cc1ccccc1 | 7.060481 |
O1c2ncccc2C([NH2+]CC(O)C(NC(=O)C)Cc2ccccc2)CC12CCC2 | 5.277366 |
Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)CCOC2)C)c(F)cc1 | 7.337242 |
O(C(C)C)C(=O)CN1C(C)=C(C(=O)C)[C@@H](CCC)C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)=C1C | 4.480172 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(CC1)=C)c1cc(ccc1)C(C)(C)C | 7.318759 |
Brc1cc(ccc1)CCC=1N=C(N)N(C)C(=O)C=1 | 4.703335 |
O1c2c(cc(cc2)CC)[C@@H]([NH2+]C[C@@H](O)[C@H]2NC(=O)CCCCCCc3cc(C2)ccc3)CC12CCC2 | 7.769551 |
Fc1ccc(cc1-c1cccnc1F)C1(N=C(N)N(C)C1=O)c1cn(nc1)CC | 7.522879 |
O1CCC(=NC1(C)c1cc(ccc1)-c1cc(OC)ccc1)N | 5 |
O(C)c1ccc(cc1)C1(N=C(n2nc(cc12)C)N)c1cc(ccc1)-c1cncnc1 | 6.49485 |
S1(=O)(=O)CC(Cc2cc(CC)c(NC(=O)C[NH+](C)C)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 7.283997 |
s1ccnc1-c1cc(ccc1)CC(NC(=O)CC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2 | 7.958607 |
O(C)c1ccc(cc1)C1(N=C(N)N(C)C1=O)C12CC3CC(C1)CC(C2)C3 | 7.154902 |
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)COCC1CC1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C | 5.730487 |
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