text
stringlengths 17
198
| label
float64 2.54
10.5
|
|---|---|
S1(=O)(=O)CC(Cc2ccccc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1
| 5.958607
|
S1(=O)(=O)CC(Cc2cc(OCCC)ccc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1
| 5.638272
|
n1ccc2c(cccc2)c1N
| 3
|
s1ccnc1-c1cc(cc(F)c1)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
| 8.721247
|
O=C1N(C)C(=NC1(C1CCCCC1)c1cc(NC(=O)c2n(ccc2)C)ccc1)N
| 6.065502
|
O1c2c(cc(cc2)-c2cccnc2)C2(N=C(N)N(C)C2=O)CC1(C)C
| 6.946921
|
S(=O)(=O)(N(c1cc(cc(c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)C1CCCC1)c1ccccc1)C
| 8.39794
|
FCCCC(=O)c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
| 7.09691
|
S(=O)(=O)(N(c1ccccc1)c1nccc(c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)C
| 7.823909
|
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
| 6.69897
|
O=C1N(C)C(=NC(C1)(C)[C@H]1C[C@@H]1c1ccccc1)N
| 3.879426
|
s1cc(cc1C12N=C(N)N(C)C(=O)C1CN(C2)C(=O)c1ccccc1)-c1cc(ccc1)C#N
| 8.522879
|
O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1cc(ccc1)CCC)N
| 4.958607
|
Clc1cc(ccc1)-c1cc2c(OC(C[C@@]23N=C(N)N(C)C3=O)(C)C)cc1
| 7.619789
|
O(C)c1ccc(cc1)C1(N=C(N)CC1)c1cc(ccc1)-c1cncnc1
| 5.102373
|
S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NCCCCCCOCC(NC2=O)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)C
| 7.744728
|
Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)C3C(C2)C3)C)c(F)cc1
| 7.017729
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1ncnc(c1)C(C)(C)C
| 5.614394
|
FCCC#Cc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
| 8
|
O1CC2(N=C1N)CC(Cc1c2cc(cc1)-c1cncnc1)(C)C
| 5.87031
|
Clc1cc2CC([NH+]=C(N[C@@H](Cc3ccccc3)C3=NOC(=O)[N-]3)c2cc1)(C)C
| 6.124939
|
Clc1cc(cc(Cl)c1NC(=O)C)CNC(=[NH2+])NC(=O)Cn1c2cc(ccc2cc1)C#N
| 7.356547
|
S1(=O)(=O)CC(Cc2cc(OC3CCC3)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
| 7.958607
|
S1(=O)(=O)CC(Cc2cc(CC)c(O)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1
| 6.431799
|
S1(=O)(=O)CC(Cc2cc(OCC(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
| 8.221849
|
Oc1ccc(cc1)CC([NH3+])C
| 3.09691
|
Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C12N=C(SCC1C2)N
| 6.119186
|
o1cccc1C[N@H+](Cc1cc(ccc1)CCc1cccnc1N)C
| 3.60206
|
S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(O)(C)C)C1
| 8.69897
|
S1(=O)(=O)NCC2(N1c1cc(F)ccc1)CC([NH+](CC2)Cc1ccccc1)C
| 4.679854
|
Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cc(C)c(OC)cc1
| 7.69897
|
Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C12N=C(SCCC1C2)N
| 4.385103
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCOCC1)c1cc(ccc1)C(C)(C)C
| 7.21467
|
s1ccnc1-c1cc(ccc1F)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
| 8.21467
|
O=C(NCc1ccccc1)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C
| 7.69897
|
Clc1ccc(cc1)C1(CCCC1)c1nc(sc1)N
| 4.420217
|
O1CCCCNc2cc(ccc2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]Cc1cc(ccc1)C(C)C
| 6.534617
|
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
| 6.431799
|
Clc1cc(C[NH+]2CCC(NC(=O)COc3ccc(S(=O)(=O)N)cc3C)CC2)c(OC(C)C)c(OC)c1
| 4.130768
|
S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1
| 6.920819
|
O=C(N1CCC(CC1C1CCCCC1)c1ccccc1)C1C[NH2+]CC12CCCc1nc(ccc12)C
| 7.443698
|
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CCCC)C1=O)C)C(O)C1[NH2+]CC(O)C1
| 7.017729
|
Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Oc2nccnc2)cc1
| 6.337242
|
S1(=O)(=O)N(CCCC1)c1cc(cc(c1)/C(=N\OCCC)/C)C(=O)NC([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1
| 7.60206
|
Fc1ccc(cc1-c1cncnc1)C1(N=C(N)c2c1cccc2F)c1cc(ncc1)C(F)F
| 7.454693
|
O(C(C)C)C(=O)CN1C(C)=C(C(=O)C)[C@@H](C)C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)=C1C
| 4.533133
|
FC(F)(F)c1ccc(nc1)C(=O)Nc1cc(ccc1)C1(N=C(N)CN(C)C1=O)C
| 5.860121
|
FC1(F)CN2C(=NC1)C(N=C2N)(c1cc(ccc1)-c1cc(OC)cnc1)c1ccc(OC(F)F)cc1
| 7.86
|
Fc1c2c(ccc1)C(N=C2N)(c1cc(nc(c1)C)C)c1cc(ccc1)-c1cncnc1
| 5.860121
|
O(C)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)C1=CN(CC(OC(C)C)=O)C(C)=C(C(=O)C)[C@H]1C)Cc1ccccc1
| 4.58336
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C(CO)(C)C
| 6.585027
|
Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CC(C)C
| 7.69897
|
s1cc(nc1N)C1(CCCC1)c1ccc(OC)cc1
| 4.60206
|
S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCc2c1cc(OC)cc2
| 7.744728
|
OC(C(NC(=O)C(NC(=O)C(NC(=O)C([NH3+])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
| 9
|
O(C)c1cc(ccc1)-c1cc(ccc1)C1(N=C(C)C(=N1)N)C1CCN(CC1)C(=O)C
| 6.09691
|
Clc1cc(cnc1)-c1cc(ccc1)C1(N=C(C)C(=N1)N)C1CC1
| 6.508638
|
O(C)c1nc(cnc1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1
| 4.89963
|
Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CC
| 8
|
O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C)CC(C)C)c1ccccc1
| 5.159267
|
Fc1ccc(OC)cc1-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)cc1
| 6.130768
|
O=C1N(Cc2ccc(cc2)CNC(=O)NCCCC)C(NC1(CC1CCCCC1)CCC1CCCCC1)=N
| 6.455932
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cc(cnc1)CC(C)(C)C
| 6.107905
|
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCCCC1)C
| 8.045757
|
S(=O)(=O)(N(C)c1cc2cc(c1)CCCC(OCCOC)c1cc(COCC(NC2=O)C(O)CC(C(C)C)C(=O)NCC(C)C)ccc1)C
| 5
|
Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(OCC2)N)C)c(F)cc1
| 6.863279
|
Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Oc2sccn2)cc1
| 6.537602
|
Fc1ncccc1-c1cc2c(CC(CC23N=C(N)N(C)C3=O)(C)C)cc1
| 7.522879
|
S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC([C@H](O)C[NH2+]CC(F)F)Cc1ccccc1)C
| 7.69897
|
S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2nccc(c2)C(C)(C)C)C1
| 7.167491
|
S(=O)(=O)(N1C[C@@H]([NH2+]CC1)[C@@H](O)[C@@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)Cc1cc(F)cc(F)c1)c1ccccc1
| 8.30103
|
Clc1cnccc1-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)cc1
| 5.675717
|
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](OCc2ccccc2)C1
| 8.30103
|
Clc1cc(cc(Cl)c1NC(=O)C)CNC(=[NH2+])NC(=O)Cn1c2c(cccc2)cc1
| 5.995678
|
s1cncc1-c1cc(ccc1)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
| 8.283997
|
O=C1N(C)C(=N[C@@]12CC(Cc1c2cc(cc1)-c1cncnc1)(C)C)N
| 7.318759
|
S1(=O)(=O)CC(Cc2cc(ccc2)COCCC)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1
| 5.958607
|
O(C)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)c1cc(N2CCCC2=O)c2c(n(cc2)CC)c1)CC=1CCC=CC=1
| 7.638272
|
Fc1ccc(cc1-c1cccnc1F)C1(N=C(N)N(C)C1=O)c1cc(C)c(OC)cc1
| 6.251812
|
O=C([O-])C(NC1=NC(Cc2c1ccc(c2)C)(C)C)Cc1ccccc1
| 5.266803
|
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(C)C)C1=O)CCc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1
| 7.124939
|
S(=O)(=O)(C)C1CCC([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)(CC1)c1cc(ccc1)C(C)(C)C
| 6.677781
|
O(C)c1ccc(cc1)Cc1cc(ccc1)[C@]1([NH+]=C(N2C1=NCCC2)N)c1ccccc1
| 5.148742
|
S1(=O)(=O)CC(Cc2cc3c([nH]cc3CC(F)(F)F)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
| 6.920819
|
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)C)C(O)C1[NH2+]CC(O)C1
| 7.508638
|
Clc1cn(nc1C(=O)Nc1cc(C2(N=C(OCC2(F)F)N)C)c(F)cc1)C(F)F
| 7.721246
|
O=C(N(C)C1CCCCC1)CCc1cc2cc(ccc2nc1N)-c1ccccc1C
| 5.283997
|
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C)c1ccc(F)cc1)-c1oc(cc1)C([NH3+])(Cc1ccccc1)C)C
| 7.69897
|
O(CCC)c1cc(ccc1OC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1
| 7.30103
|
Clc1cc(Cl)ccc1C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C)CC(C)C
| 5.372634
|
Fc1ncccc1-c1cc(ccc1)[C@@]1(N=C(N)N(C)C1=O)c1cn(nc1)CC
| 5.707744
|
S1CC(=NC1(c1cc(ccc1)-c1cccnc1)c1ccc(OC)cc1)N
| 6.102373
|
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(O)C1
| 9.05061
|
S1(=O)(=O)CC(Cc2cc(CCC(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
| 6.886056
|
S(=O)(=O)(Nc1cc(cc(c1)C(C)(C)C)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1)C
| 7.031517
|
Clc1cc(cc(Cl)c1N)CN\C(=N/C(=O)c1c(nsc1C)-c1ccc(OC)cc1)\N
| 7.39794
|
Oc1ccc(cc1)CC[NH3+]
| 2.69897
|
s1cc(cc1)-c1cc(ccc1)C1CC1C1(N=C(N)N(C)C(=O)C1)C
| 5.124939
|
O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1cc(ccc1)COC)N
| 4.614394
|
O=C1N(Cc2ccc(cc2)CNC(=O)NCCCC)C(NC1(CC1CCCCC1)C)=N
| 5.30103
|
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