text
stringlengths 17
198
| label
float64 2.54
10.5
|
|---|---|
Fc1cc(cc(F)c1)CC(NC(=O)c1c2c(n(c1)C(OCCCC)=O)cccc2)C(O)C[NH2+]Cc1cc(OC)ccc1
| 5.958607
|
Fc1ccc(cc1C#CC1CC1)[C@]1(N=C(N)N(C)C1=O)c1cc(C)c(OC(F)F)cc1
| 7.69897
|
Clc1cc(-c2cc3c(Oc4c(cc(OC)cc4)C34N=C(OC4)N)cc2)c(F)cc1C
| 5.493495
|
S(=O)(=O)(N(C)c1cc(cc(c1)COCC([NH3+])(Cc1ccccc1)COC)C(=O)NC(C)c1ccc(F)cc1)C
| 4
|
O1c2c(cc(OCC(C)C)cc2)C2(N=C(N)N(C)C2=O)CC1(C)C
| 6.365523
|
S(=O)(=O)(N(C)c1cc2cc(NCCCCOc3cc(CC(NC2=O)C(O)C[NH2+]Cc2cc(ccc2)C(C)C)ccc3)c1)CCC
| 9
|
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)COCC=C)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C
| 5.692504
|
Fc1ncccc1-c1cc(ccc1)[C@]1(N=C(OC1)N)c1ccc(OC)cc1
| 5.545155
|
O=C1N(C)C(=NC(=C1)CCc1ccc(cc1)-c1ccccc1)N
| 3.69897
|
Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C12N=C(OC1COCC2)N
| 5.481486
|
S1(=O)(=O)NCC2(N1c1cc(F)ccc1)CC([NH+](CC2)Cc1cc(OC(C)C)ccc1)C
| 5.886056
|
Fc1ccc(cc1OCCCCF)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
| 7
|
Fc1ccc(cc1OCCF)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
| 6.920819
|
S1(=O)(=O)CC(Cc2cc(OCC)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
| 7.619789
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N2CCNC2=O)ccc1
| 5.853872
|
FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2c(n(nc2)CC)c1)Cc1ccccc1
| 7.552842
|
O=C1N(C)C(=N[C@@]1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)CC)N
| 7.09691
|
S1(=O)(=O)CC(Cc2cc(-c3n[nH]cc3)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
| 7.552842
|
Clc1cc(C[NH+]2CCC(NC(=O)COc3ccc(S(=O)(=O)N)cc3)CC2)c(OC(C)C)c(OC)c1
| 3.769551
|
FC(F)Oc1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)c1ccccc1
| 7.09691
|
Brc1cc(ccc1)C1(N=C(N2C1=NCC(F)(F)C2)N)c1ccc(OC)cc1
| 5.47
|
S(C)C1CCC([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)(CC1)c1cc(ccc1)C(C)(C)C
| 7.619789
|
S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH3+])C1
| 5
|
O=C1N(C)C(=[NH2+])NC1(C1CC1)c1cc(ccc1)-c1cc(cnc1)C#CC
| 8.267606
|
s1cc(cc1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cc(OC)cnc1
| 7.39794
|
O1c2c(cc(cc2)-c2ncccc2)C2(N=C(N)N(C)C2=O)CC1(C)C
| 5.626536
|
Oc1ccc(cc1CC)CC[NH3+]
| 3.180456
|
Clc1cc2nc(n(c2cc1)C(CC(=O)NC(C)C)CC)N
| 3.158015
|
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)CNc1ccc(F)cc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C
| 5.823909
|
O(C)c1cc(ccc1)-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccncc1
| 7.522879
|
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C)C
| 7.823909
|
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
| 7.275724
|
Fc1cc(ccc1F)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
| 8.69897
|
O1CCCCNc2cc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]C(C)(C)c1cc(ccc1)C(C)C)COC
| 7.30103
|
S(=O)(=O)(N(C)c1nc2CC[C@@H](CCc3cc(C[C@]([NH3+])(C)C(OCc(c1)c2)=O)ccc3)C)C
| 5.744728
|
Fc1ccc(cc1-c1cccnc1F)[C@@]1(N=C(N)N(C)C1=O)c1cc(C)c(OC)cc1
| 8
|
FC(F)(F)c1ccc(cc1)\C=C\C(=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
| 5.421361
|
Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C1(N=C(OC1)N)C
| 5.694649
|
FC(F)Oc1cc(ccc1OC(F)F)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
| 7.453457
|
FC(F)Oc1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CC1CC1
| 7.657578
|
S1(=O)(=O)CC(Cc2cc(OCCC)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
| 7.251812
|
O(C)c1ccc(cc1)C1(N=C(C)C(=N1)N)c1cc(ccc1)-c1cncnc1
| 6.568636
|
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CCCC)C1=O)C)C(O)C[NH2+]Cc1cc(OC)ccc1
| 7.221849
|
Brc1cc(ccc1O)CC1CS(=O)(=O)CC([NH2+]Cc2cc(ccc2)C(C)C)C1O
| 6.522879
|
Clc1cc2nc(n(c2cc1)C(CC(=O)NC(C(=O)[O-])COC(C)(C)C)CC)N
| 4.060481
|
Clc1ccccc1-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)cc1
| 5.31158
|
n1cc(ccc1)-c1cc(ccc1)C1(N=C(C)C(=N1)N)C
| 4.886056
|
Oc1ccc(cc1C1CCCCC1)CC[NH3+]
| 3.657577
|
S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NC(COCc1cc(ccc1)C(NC2=O)c1ccccc1)C(O)CC(C(C)C)C(=O)NC)C
| 5
|
Fc1ccc(cc1OCC\C=C(\F)/F)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
| 7.522879
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C1CCCC1
| 6.026872
|
S1(=O)(=O)CC(Cc2cc(F)c(N)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
| 6.455932
|
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCCOC
| 7.69897
|
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCCC)C1
| 8.585027
|
O=C1c2c(cc(cc2)-c2cncnc2)C2(N=C(N)N(C)C2=O)CC1(C)C
| 6.153045
|
s1ccnc1-c1cc(ccc1)CC(NC(=O)[C@@H](OC)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
| 8.142668
|
O(C)c1cc(ccc1OC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1
| 7.045757
|
Fc1ncccc1C(=O)NC(Cc1cc2OCOc2cc1)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
| 7.478862
|
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
| 8.154902
|
Clc1cc(cnc1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1
| 7.721246
|
FC(F)(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1ccccc1
| 5.847712
|
s1cc(cc1)C1(N=C(N)N(C)C1=O)c1cc(-c2cccnc2F)c(F)cc1
| 7.522879
|
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1ccccc1
| 6.769551
|
S1(=O)(=O)CC(Cc2cc(CC)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
| 6.060481
|
Clc1cc2CC(N=C(NC(Cc3c(csc3CCC)-c3cn[nH]c3)C(=O)[O-])c2cc1)(C)C
| 8.09691
|
S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NC(OCCOC)c1cc(COCC(NC2=O)C(O)CC(C(C)C)C(=O)NCC(C)C)ccc1)C
| 5
|
Fc1c2c(ccc1)[C@@]([NH+]=C2N)(C=1C=C(C)C(=O)N(C=1)CC)c1cc(ccc1)-c1cc(cnc1)C#CC
| 8.61261
|
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C(=O)N(CCC)CCC)CC(OC)COC)C(O)C[NH2+]Cc1cc(OC)ccc1
| 5.69897
|
Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OC[C@H]1F)N)C
| 6.361511
|
Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CCOCC1)c1cc(-n2nccc2)ccc1
| 6.958607
|
Fc1cc(cc(F)c1)CC(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCC(C)C)C)C(O)C[NH2+]Cc1cc(OC)ccc1
| 7.552842
|
S1(=O)(=O)CC(Cc2ccc(O)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1
| 5.744728
|
FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2n(cc(c2c1)CC)C)Cc1ccccc1
| 7.39794
|
O(C)c1c(cc(cc1C)[C@@]1([NH+]=C(N)C(=N1)C)c1cc(ccc1)-c1cncnc1)C
| 7.920819
|
Fc1cc(cc(OC)c1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1
| 7.21467
|
S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc3c(COC3(C)C)cc2)C1
| 8.221849
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N2CCCCC2=O)ccc1
| 6.60206
|
Fc1ccc(cc1-c1cccnc1)C1(N=C(N2C1=NCC(F)(F)C2)N)c1cc(C)c(OC)cc1
| 7.43
|
O=C1N(C)C(=NC(C1)(C)C1CC1c1ccccc1)N
| 4.744728
|
s1ccnc1-c1cc(ccc1)CC(NC(=O)COCC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
| 8.244125
|
s1nc(cc1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1
| 6.300162
|
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CC(C)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCCC)C1
| 8.244125
|
Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CCC(C)C
| 7.79588
|
Fc1cc(F)ccc1CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
| 8.187087
|
s1ccnc1-c1cc(ccc1)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
| 8.387217
|
O(C)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1c2c(n(c1)C(=O)N(CCC)CCC)cccc2)Cc1ccccc1
| 6.619789
|
O1CCCCOc2cc(CC(NC(=O)c3cc(N4CCCC4=O)cc1c3)C(O)C[NH2+]C1(CC1)c1cc(ccc1)C(C)C)ccc2
| 9
|
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OCCOC)C(=O)NC(C(C)C)C(=O)NCc1ccccc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C
| 8.508638
|
Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccncc1
| 7.522879
|
s1cccc1-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1
| 4.850781
|
s1ccnc1-c1cc(ccc1)CC(NC(=O)C1OCCC1)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
| 8.20066
|
O(C)c1ccc(cc1C1CCCC1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1
| 6.920819
|
O=C1N(Cc2ccc(cc2)CNC(=O)NCCCC)C(NC1(CC1CCCCC1)CC1CCCCC1)=N
| 5.677781
|
Fc1c2c(ccc1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1nc(C)c(OC)c(c1)C
| 7.10513
|
FCC#Cc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
| 8
|
O(C)c1cc(NC[C@@H](O)[C@@H](NC(=O)C=2[C@H](CCC)C(C(=O)C)=C(N(CC(OC(C)C)=O)C=2C)C)Cc2ccccc2)ccc1
| 4.575119
|
Clc1cc2nc(n(c2cc1)CCCC(=O)N(CC1CCCCC1)C)N
| 4.229148
|
O=C1N(C)C(=NC12CC(Cc1c2cc(cc1)-c1cc(ccc1)C#N)(C)C)N
| 7.744728
|
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
| 6.950782
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1nn(cc1)C(C)(C)C
| 5.735182
|
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