text
stringlengths 17
198
| label
float64 2.54
10.5
|
|---|---|
Clc1cc(cc(F)c1)-c1cc2c(CC(CC23N=C(N)N(C)C3=O)(C)C)cc1
| 7.619789
|
O=C1N(CCC1)c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+]C1CCCCC1)Cc1ccccc1
| 6.744728
|
O(C)c1nccc(c1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1
| 3.935542
|
s1ccnc1-c1cc(ccc1)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
| 8.431798
|
Clc1cc(ccc1O)C[NH+]1CCC2(N(S(=O)(=O)N(C2)C)c2cc(F)ccc2)CC1C
| 5.79588
|
S1(=O)(=O)CC(Cc2cc3c([nH]nc3CCC)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
| 6.657578
|
O1c2c(cc(NC(=O)c3oc(cc3)C)cc2)C2(N=C(N)N(C)C2=O)CC1(C)C
| 6.638272
|
Brc1cc(ccc1O)CC1CS(=O)(=O)CC([NH2+]Cc2cc(ccc2)C(C)(C)C)C1O
| 7.259637
|
Fc1cc(ccc1C)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
| 9.004365
|
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(Oc2ccc(F)cc2)c1)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1
| 7.657578
|
Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CC1)c1cc(ccc1)C(C(F)(F)F)=C
| 5.886056
|
FC(F)COc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
| 7.522879
|
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C)c1ccc(F)cc1)-c1nc([nH]n1)C([NH3+])(Cc1ccccc1)C)C
| 6.085128
|
FC1(F)COC(=NC1(C)c1cc(NC(=O)c2nn(cc2)C)ccc1F)N
| 6.350665
|
O(CC)c1cc(ccc1OC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1
| 7.30103
|
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1
| 8.21467
|
S(=O)(=O)(N(C)c1cc(cc(OCCC([NH3+])(Cc2ccccc2)CO)c1)C(=O)NC(C)c1ccc(F)cc1)C
| 4.151811
|
Clc1cc2CC(N=C(NC(Cc3ccccc3)C=3NC(=O)c4c(N=3)cccc4)c2cc1)(C)C
| 5.140862
|
O(C)c1cc(ccc1)CN1CC(NC1=O)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(N(C)C)ccc1
| 6.347754
|
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+]C[C@H](Oc2ccccc2)C1
| 8.522879
|
n1c2c(cc(cc2)-c2ccccc2C#CC(C)(C)C)ccc1N
| 5.21467
|
Fc1cc(ccc1OC)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
| 8.443698
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCN(C1)C(OCc1ccccc1)=O)c1cc(ccc1)C(C)(C)C
| 6.065502
|
O(CCC)c1cc(ccc1)-c1cc(ccc1)C1CC1C1(N=C(N)N(C)C(=O)C1)C
| 5.075721
|
S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2cc(OCC)c(O)cc2)C)CN1C)c1cc(F)ccc1
| 5.920819
|
FC1(F)COC(=NC1(C)c1cc(NC(=O)c2nn(cc2)C(F)F)ccc1F)N
| 7.443698
|
Fc1cc(cc(c1)C#C)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
| 8.721247
|
Clc1cc2nc(n(c2cc1)C(CC(=O)NCC1CCOCC1)CC)N
| 3
|
Brc1cc2c(n(cc2)CC(=O)NC(=[NH2+])NCc2cc(Cl)c(NC(=O)C)c(Cl)c2)cc1
| 6.974694
|
FC1(F)CN2C(=NC1)C(N=C2N)(c1cc(ccc1)C#COCCCF)c1ccc(OC(F)F)cc1
| 7.23
|
O(C)c1cc(cnc1)-c1cc(ccc1)CNc1cccnc1N
| 4.39794
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCN(C1)C(=O)N)c1cc(ccc1)C(C)(C)C
| 6.481486
|
O=C1N(C)C(=NC(=C1)[C@H]1C[C@H]1c1ccccc1)N
| 3.208309
|
Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(OCCC2)N)C)c(F)cc1
| 7.853872
|
S1(=O)CC(Cc2cc(O)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
| 6.275724
|
s1cc(cc1)-c1cc2c(nc(N)cc2)cc1
| 4.411168
|
O=C1N(C)C(=NC(C1)(C)C1CC1c1cc(ccc1)-c1cccnc1)N
| 4.928118
|
FC(F)(F)Oc1ccc(cc1)[C@]1([NH+]=C(N2C1=NCCC2)N)c1cc(ccc1)-c1cncnc1
| 6.102373
|
S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC([C@H](O)C[NH2+]CCF)Cc1ccccc1)C
| 7.39794
|
S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC([C@H](O)CNc1ccccc1)Cc1ccccc1)C
| 8.30103
|
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C(=O)C)C
| 6.906579
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1nn(cc1)CC(C)(C)C
| 6.677781
|
S1(Oc2cc(cc3c2n(cc3CC)CC1)C(=O)NC([C@H](O)C[NH2+]CC#C)Cc1ccccc1)(=O)=O
| 6.443698
|
Fc1c2c(ccc1)C(N=C2N)(C=1C=C(C)C(=O)N(C=1)CC)c1cc(ccc1)-c1cncnc1
| 7.809668
|
O=C(NCCC(C)(C)C)C(Cc1cc2cc(ccc2nc1N)-c1ncccc1C#N)C
| 6.408936
|
S(=O)(=O)(Nc1cc(Nc2ncnc(c2)-c2ccccc2)ccc1C)C
| 4.619789
|
O=C1N(C)C(=NC1(C1CCCCC1)c1ccccc1)N
| 6.004365
|
Fc1cc(cc(F)c1)CC(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCCC)C)C(O)C[NH2+]Cc1cc(ccc1)CC
| 8.065501
|
S1(=O)(=O)N(c2c(CCC1)c(NCC)cc(c2)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCOCC1)C
| 6.721246
|
O=C(NC1CCCCC1)CCc1cc2cc(ccc2nc1N)-c1ccccc1C
| 7.130768
|
Clc1cccnc1-c1cc2cc(CC(C(=O)NCCC(C)(C)C)C)c(nc2cc1)N
| 7.958607
|
O=C1N(C)C(=NC(C1)(C)C1CC1c1cc(ccc1)-c1cc(ccc1)CO)N
| 4.681937
|
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(O)CCC)C1=O)CCc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1
| 8.283997
|
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)\C=C\CCO
| 7.30103
|
Brc1cc(ccc1)C(=O)Nc1ccc(cc1)-c1n(CC(=O)NC(=[NH2+])N)c(cc1)-c1ccccc1
| 6.221849
|
S1(=O)(=O)N(c2c(CCC1)c(NCC)cc(c2)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1)C
| 6.823909
|
S(=O)(=O)(N(c1cc(cc(c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)C(C)C)c1ccccc1)C
| 8.30103
|
FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(OCC#CC)nc2)ccc1F)N
| 8.221849
|
O=C1N(CCC1)c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+][C@H](C(=O)NC1CCCCC1)C)Cc1ccccc1
| 7.886056
|
Fc1ncccc1-c1cc(ccc1)[C@]1([NH+]=C(N2C1=NCCC2)N)c1cc2OC(F)(F)Oc2cc1
| 6.130768
|
O(C)c1nc(ccc1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1
| 4.273273
|
S1(=O)(=O)N(c2cc(cc3N(CCN(CC1)c23)CC)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1)C
| 7.585027
|
OC(C(NC(=O)C1CC(CCC1)C1(NC(=O)C)CCCC1)Cc1ccccc1)CC(C(=O)NCCCC)C
| 5.568636
|
S(=O)(=O)(N(C)c1cc(cc(c1)COC(=O)C([NH3+])(Cc1ccccc1)CO)C(=O)NC(C)c1ccc(F)cc1)C
| 6.508638
|
O(C)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)C=1[C@H](CCC)C(C(=O)C)=C(N(CC(OC(C)C)=O)C=1C)C)Cc1ccccc1
| 4.634512
|
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
| 8.09691
|
O1CC[C@@H](NC(=O)[C@@H](Cc2cc3cc(ccc3nc2N)-c2ccccc2C)C)CC1(C)C
| 9.154902
|
S1(=O)(=O)CC(Cc2cc(F)c(NC(=O)C[NH+](C)C)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
| 7.21467
|
n1cc(ccc1)-c1cc(ccc1)C1(N=C(C(C)C)C(=N1)N)C
| 4
|
s1cc(nc1N)C(Cc1ccccc1)c1ccc(OC)cc1
| 4.49485
|
FC1(F)CN2C(=NC1)C(N=C2N)(c1cc(ccc1)C#CCCOC)c1ccc(OC(F)F)cc1
| 7.25
|
O=C1N(C)C(=N[C@]1(c1cc(nc(c1)C)CC)c1cc(ccc1)-c1cncnc1)N
| 6.823909
|
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)C1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCCCC1)C
| 7.221849
|
Clc1cc2CC(N=C(NC(Cc3cscc3-c3ccncc3)C(=O)[O-])c2cc1)(C)C
| 5.732828
|
s1c2c(nc1C)C(=NC2(c1cc(ccc1)-c1cncnc1)c1ccc(OC)cc1)N
| 6.200659
|
S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cn(nc2)CC(C)(C)C)C1
| 7.677781
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C#N
| 5.207608
|
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C(=O)N(CCC)CCC)CC(O)C)C(O)C[NH2+]Cc1cc(OC)ccc1
| 7.79588
|
Clc1cc(ccc1)-c1cc2c(OC(CC23N=C(N)N(CC)C3=O)(C)C)cc1
| 6.585027
|
Clc1cc(Cl)cnc1C(=O)Nc1cc(C2(N=C(OCC2)N)C)c(F)cc1
| 7.408936
|
O(C)c1cc(ccc1)-c1cc(ccc1)C1CC1C1(N=C(N)N(C)C(=O)C1)C
| 5.481486
|
Clc1cc(ccc1OC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1
| 7.443698
|
Clc1cccc(-c2cc3c(Oc4c(cc(OC)cc4)C34N=C(OC4)N)cc2)c1F
| 5.931814
|
O(C)c1cc(ccc1OC)C1(N=C(N)N(C)C1=O)C12CC3CC(C1)CC(C2)C3
| 6.568636
|
S(=O)(=O)(N1C(C)=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@@H](CC)C(C(=O)NOCc2ccccc2)=C1C)C
| 5.022276
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(NOC)CC1)c1cc(ccc1)C(C)(C)C
| 7
|
S(=O)(=O)(N(C)c1cc(cc(c1)/C(=N\OCCC)/C)C(=O)NC([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C
| 7.229148
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)CC(C)(C)C
| 5.677781
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC(=O)NCC1)c1cc(ccc1)C(C)(C)C
| 7.744728
|
O(C)c1cc(ccc1)-c1cc(ccc1)CCc1nc(N)ccc1
| 4.60206
|
Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CC1)c1cc(ccc1)C(CF)(CF)C
| 6.408936
|
S1(=O)(=O)NCC2(N1c1cc(F)ccc1)CC([NH+](CC2)Cc1cc(OCC)ccc1)C
| 5.022276
|
O(C)c1cc(ccc1)-c1cc(ccc1)C1(N=C(N)N(C)C(=O)C1)C
| 6.568636
|
Clc1cc2CC(N=C(NC(Cc3ccccc3)C=3NC(ON=3)=O)c2cc1)(C)C
| 6.124939
|
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CC1CC1
| 7.69897
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)-c1occc1
| 5.958607
|
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1)C
| 8.69897
|
O(C)c1ccc(cc1C)C1(N=C(C)C(=N1)N)c1cc(ccc1)-c1cncnc1
| 7.013228
|
O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1ccc(cc1)C)N
| 3.924453
|
s1ccnc1N1S(=O)(=O)N(C2(CC([NH+](CC2)Cc2cc(OC(C)C)ccc2)C)C1)c1cc(F)ccc1
| 5.657578
|
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