smiles
stringlengths 6
366
| -logKd/Ki
float64 0.4
9.3
|
|---|---|
NC(=[NH2+])c1ccc2[nH]c(-c3ccccc3O)nc2c1
| 5.47
|
CC1(C)CCC[NH2+]C1c1ccc(O)c(C(=O)c2ccc(C(=O)NC3CCC[NH2+]CC3NC(=O)c3ccncc3)cc2)c1F
| 5.47
|
C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6c(n2c5c31)CCCC6)C(=O)NC4
| 5.47
|
CC([NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(=O)[O-])C(=O)[O-]
| 5.47
|
Cc1[nH]c2ccccc2c1CC(=O)NC(Cc1ccccc1)C(=O)N(C)c1ccccc1
| 5.47
|
O=C([O-])c1ccccc1O
| 5.47
|
Nc1ncnc2c1ncn2C1OC(CO)C(NC(=O)C([NH3+])CO)C1O
| 5.47
|
O=C([O-])C=NC(=O)c1ncccc1O
| 5.47
|
[NH3+]CCCCC([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)NC(CC(=O)[O-])C(=O)[O-]
| 5.47
|
COc1ccc(C(=O)Nc2ccc(Oc3ccc(N(C(=O)C4CCC(C)CC4)C(C)C)c(C(=O)[O-])c3)cc2)cc1
| 5.47
|
N=C1Cc2ccccc2C(=O)N1
| 5.47
|
CN(C)C1=NC(=O)c2ccccc2C1
| 5.47
|
O=C1NC(=[N+]2CCCC2)Cc2ccccc21
| 5.47
|
CCCCCC(O)CC
| 5.48
|
COC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C1O
| 5.48
|
OC1C2CCC(O)([NH2+]2)C(O)C1O
| 5.48
|
CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(N)=O)C(C)O
| 5.48
|
[NH3+]C(C(=O)[O-])C(OCc1ccccc1)C(=O)[O-]
| 5.48
|
CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)O)C(C)O)C(C)O
| 5.48
|
O=C([O-])c1ccc(-c2cc3cccnc3c(-c3cccc([N+](=O)[O-])c3)n2)cc1
| 5.48
|
C[NH+](C)CCSC(Cc1ccccc1)=NOS(=O)(=O)[O-]
| 5.48
|
CCOC(=O)c1c(C)c(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(C)n1CC
| 5.48
|
C[NH2+]CCCCC(NC(=O)C(CO)NC(=O)C(CCCC[NH3+])NC(=O)C(CO)NC(C)=O)C(=O)NC(CC(=O)[O-])C(=O)NC(CCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]
| 5.48
|
CS(=O)(=O)NC(=O)c1sccc1SCc1ccc(Cl)c(Cl)c1
| 5.48
|
O=C(Cc1ccccc1)Nc1nnc(CC=S)s1
| 5.48
|
COC1OC(CNS(=O)(=O)c2c(C)cc(C)cc2C)C(O)C(O)C1O
| 5.48
|
C[N+](C)(C)CCCC(=O)[O-]
| 5.48
|
O=C([O-])c1ccc(O)c2ncccc12
| 5.48
|
COc1ccc(OCCOC(=O)C2CCCCN2S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)cc1OC
| 5.48
|
NS(=O)(=O)c1cccc(C(=O)CSc2ncccn2)c1
| 5.48
|
CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(C)NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)[O-])C(C)C
| 5.48
|
CCCc1ccc(-c2ccc(O)c(C(=O)[O-])c2)cc1
| 5.48
|
OCc1cn(C2OC(CO)C(O)C(O)C2O)nn1
| 5.48
|
[NH3+]CCCC[NH2+]CCC[NH3+]
| 5.49
|
COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)OC(C)(C)C
| 5.49
|
CCC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])C(C)O)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CCSC)C(=O)O
| 5.49
|
O=C([O-])COc1c(C(=O)[O-])sc(-c2ccccc2)c1Br
| 5.49
|
N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCN(C(=O)CC[NH+]1CCCCC1)C2
| 5.49
|
CC(C)C([NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)[O-]
| 5.49
|
c1coc(CNc2ncnc3[nH]cnc23)c1
| 5.49
|
Nc1cc(SCc2ccccc2)nc(N)n1
| 5.49
|
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1
| 5.49
|
OCC(O)COC1OC(CO)C(O)C(O)C1O
| 5.49
|
COc1ccc(C(Cc2cc([N+](=O)[O-])ccc2OC)c2c[nH]c(N)n2)cc1F
| 5.49
|
Clc1ccc2c(NCC3CC3)ncnc2c1
| 5.49
|
Cc1c[nH]c2ncnc(N3CCC([NH3+])C3)c12
| 5.49
|
O=C(Nc1cccc(Oc2ccc(C(=O)[O-])c(C(=O)[O-])c2)c1)c1ccc(-c2ccccc2)cc1
| 5.49
|
O=c1[nH]c(=O)n(C2OC(CO)C(O)C(O)C2O)cc1Br
| 5.49
|
CC(C)CC(Cl)C(=O)[O-]
| 5.49
|
COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCC(=O)[O-]
| 5.49
|
Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)CC(C)(C)C)cc1
| 5.49
|
CCC(C)C([NH2+]C(O)C1CCCN1C(=O)C([NH3+])C(C)(C)C)C(=O)[O-]
| 5.5
|
C[N+]1(CC(O)c2ccccc2)C2CCC1CC(OC(=O)c1ccccc1)C2
| 5.5
|
CC(O)C([NH3+])C(=O)[O-]
| 5.5
|
CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(-c3ccccc3)cc12
| 5.5
|
[NH3+]C(Cc1cc(Cl)c([N+](=O)[O-])cc1CCC(=O)[O-])C(=O)[O-]
| 5.5
|
[NH3+]CC1CCC(C(=O)[O-])CC1
| 5.51
|
CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CC(=O)[O-])NC(=O)C(C)NC(=O)C([NH3+])CC(=O)[O-])C(C)O)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)NC(CO)C(=O)NC(C(=O)N1CCCC1C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)O)C(C)O
| 5.51
|
CC(C)CC([NH3+])C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NCC(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-])C(C)C)C(C)C
| 5.51
|
Cc1cc(S(=O)(=O)N2CCCC2C(=O)[O-])c(N)cc1Cl
| 5.51
|
CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CC(C)(C)CC2
| 5.51
|
Cc1cc(C=Cc2ccccc2)cc(C)c1O
| 5.51
|
CCCNC(=O)C1CCCN1C(=O)C([NH3+])C(c1ccccc1)c1ccccc1
| 5.51
|
O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12
| 5.51
|
CCCNc1nc(N)c(C(O)c2cccnc2)s1
| 5.51
|
COc1cccc(C(O)c2sc(Nc3ccccc3)nc2N)c1
| 5.51
|
NC(=O)C1CCNC(=O)C(CCCNC(=O)c2cnccn2)NC(=O)C(CC2CCCCC2)NC(=O)C(CCCc2ccccc2)NC(=O)C=CC(=O)N1
| 5.51
|
CC(=O)NC(Cc1cccc2ccccc12)B(O)O
| 5.51
|
CCC(C)C(NC(=O)C(CCSC)NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCC(N)=O)C(=O)[O-]
| 5.51
|
Cc1ccc2c(=O)c3cccc(CC(=O)[O-])c3oc2c1C
| 5.51
|
O=C1NC(=O)C2(N1)OC(CO)C(O)C(O)C2O
| 5.52
|
CCCCCCC#Cc1ccccc1C=CC(=O)[O-]
| 5.52
|
[NH3+]C(CCC(=O)NC(CS)C(=O)NCC(=O)[O-])C(=O)[O-]
| 5.52
|
[NH3+]C(CCC(=O)NC(CS)C(=O)NCC(=O)[O-])C(=O)[O-]
| 5.52
|
CC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CO)CCCNC(N)=[NH2+]
| 5.52
|
CC1C[NH2+]CCN1S(=O)(=O)c1cccc2cnccc12
| 5.52
|
O=C([O-])C1CC2(C(=O)[O-])C=CC(O)C(C2)O1
| 5.52
|
CC(C)CC(NC(=O)C(C)NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)CNC(=O)C([NH3+])C(C)O)C(=O)NC(Cc1c[nH]cn1)C(=O)O
| 5.52
|
O=C([O-])c1cc(Br)ccc1NS(=O)(=O)c1ccc(Cl)cc1
| 5.52
|
C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
| 5.52
|
O=C(Sc1nnc(C(F)(F)F)[nH]1)c1ccc(C#Cc2ccccc2)o1
| 5.52
|
CCc1ccc(C=C2SC(NC(C(=O)[O-])c3ccc(F)cc3)=NC2=O)o1
| 5.52
|
CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CO)NC(=O)CNC(=O)C(CCSC)NC(=O)C(C)NC(=O)C[NH3+])C(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CCC(=O)[O-])C(=O)NC(CO)C(=O)[O-])C(C)CC)C(C)CC
| 5.52
|
CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)O)C(C)O
| 5.52
|
OCC1OC(OCC2[NH2+]CC(O)C2O)C(O)C1O
| 5.52
|
CNC(=O)C[NH+]1CCC(Nc2nccc(-c3cnc4ccccn34)n2)CC1
| 5.52
|
NC(=[NH2+])NCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C1CCC(=O)N1)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(=O)[O-])C(=O)[O-]
| 5.52
|
O=C([O-])CNC(=O)C(=O)[O-]
| 5.52
|
O=C([O-])C1(O)CC(O)C(O)C(C(O)CO)O1
| 5.52
|
NC(=[NH2+])NCCCC(NC(=O)c1sccc1NS(=O)(=O)c1cccc2nsnc12)C(=O)[O-]
| 5.52
|
Cn1ccnc1C([NH2+]CC1OC(n2ccc(=O)[nH]c2=O)CC1O)c1ccccc1
| 5.52
|
CC(C)CC(NC(=O)C([NH3+])Cc1c[nH]cn1)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)NC(CS)C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(N)=O
| 5.52
|
O=C(Nc1cccc(-c2nn[nH]n2)c1)c1cccc(Br)c1
| 5.52
|
COCc1c(CO)cnc(C)c1O
| 5.52
|
CCCCCCCCCCOc1cccc(C(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)[O-])c1
| 5.52
|
Cc1nc2c(c(=O)[nH]1)CSCC2
| 5.52
|
C[NH+]1CCCC1CCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21
| 5.53
|
CC(O)C([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(N)=O)C(=O)[O-]
| 5.53
|
[NH3+]CCC(C1CC=CC1)n1cc(-c2ncnc3[nH]ccc23)cn1
| 5.53
|
Nc1ccccc1CO
| 5.54
|
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