smiles
stringlengths 6
366
| -logKd/Ki
float64 0.4
9.3
|
|---|---|
O=C(NS(=O)(=O)c1ccc(NC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CC[NH+](CC3=C(c4ccc(Cl)cc4)CCOC3)CC2)cc1
| 7.23
|
N#Cc1ccc(NC(NCC(=O)[O-])=[NH+]C(c2ccccc2)c2ccccc2)cc1
| 7.24
|
CCOC(=O)CON=C(c1ccccn1)C1(c2ccc3c(c2)nc(CNc2ccc(C(N)=[NH2+])cc2)n3C)CC1
| 7.24
|
NC(=[NH2+])c1ccc(C2C3C(=O)N(Cc4ccc(F)cc4)C(=O)C3C3CCC[NH+]32)cc1
| 7.24
|
Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
| 7.24
|
Cc1cncc2cccc(S(=O)(=O)N3CCC[NH2+]CC3C)c12
| 7.24
|
CC(C)(C)OC(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC1CC1)C(O)C(N)=O)C2(C)C)C(C)(C)C
| 7.24
|
CCNC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1
| 7.24
|
CNC(=O)CCC(=O)NC(Cc1ccccc1)C(O)CN(CC1CC1)S(=O)(=O)c1ccco1
| 7.24
|
CCNC(=O)c1cc2c(-c3cc(OCC[NH+]4CCCC4)c(Cl)cc3Cl)nc(N)nc2s1
| 7.24
|
Cn1c2c(c3c4c(c(-c5ccccc5Cl)cc31)C(=O)NC4=O)CC(=O)C(OCCC[N+](C)C)=C2
| 7.24
|
CC(C=Cc1c(C)cc(O)c(C)c1C)=CC=CC(C)=CC(=O)[O-]
| 7.24
|
N=C1C(=O)C(=O)C1[NH+]1CCc2ccc(CNC(=O)c3nc4sc5c(c4c(=O)[nH]3)CCS(=O)(=O)C5)cc2C1
| 7.24
|
N=C1C(=O)C(=O)C1[NH+]1CCc2ccc(CNC(=O)c3nc4sc5c(c4c(=O)[nH]3)CCS(=O)(=O)C5)cc2C1
| 7.24
|
C[NH+]1CCCN(c2cncc(-c3cccc(C=CC(=O)[O-])c3)n2)CC1
| 7.24
|
COc1ccc(Cn2nnc(-c3cccc(C(=O)NCc4ccc(C(=O)[O-])cc4)c3)n2)cc1
| 7.24
|
O=C([O-])c1ccc2c(C3CCCCC3)c(-c3ccoc3)n(CC(=O)N3CCC(C(=O)[O-])CC3)c2c1
| 7.24
|
C[NH+]1CC[NH+](CCCOc2ccc(-c3cccc(C#N)n3)cc2C(F)(F)F)CC1
| 7.24
|
O=C([O-])c1cc(-c2ccccc2)nc2c1cnn2Cc1ccncc1
| 7.24
|
O=c1[nH]c2ccccc2n1C1CC[N+](Cc2ccc(-c3nc4cc5nc[nH]c5cc4nc3-c3ccccc3)cc2)CC1
| 7.24
|
Cc1n[nH]c(C)c1CCCOc1ccccc1F
| 7.24
|
CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2ccc3c(c2)CC(C(=O)[O-])[NH2+]C3)n1
| 7.24
|
COC(=O)C1CCCN1C(=O)C(Cc1ccccc1)N(C)C(=O)C(C)NC(=O)C(CC(C)C)NC(=O)CC(O)C(Cc1ccccc1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1
| 7.24
|
CCC1CCC(C(=O)N2CCN(C(C)=O)C(C)C2)N1C(=O)c1sc2[n+](c1C(C)C)C(c1ccc(Cl)cc1)C(C)(c1ccc(Cl)cc1)N2
| 7.24
|
CC(=O)NC1C(=NOC(=O)Nc2ccccc2)OC(CO)C(O)C1O
| 7.24
|
CC(C)Oc1cc(C[NH+]2CCC3(CC2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)ccc1O
| 7.24
|
CN1C(=[NH2+])NC(C)(c2cc(-c3cccc(C#N)c3)cs2)CC1=O
| 7.24
|
CCC(C)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CO)NC(=O)CNC(=O)C[NH3+])C(C)C)C(C)C)C(C)CC)C(C)C)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)[O-])C(C)CC
| 7.24
|
Clc1cc(-c2c[nH]c3ncccc23)cc(NC2CCCCC2)n1
| 7.24
|
O=C(NCCC[NH2+]Cc1cc(Cl)cc(Cl)c1)Nc1ccccc1
| 7.24
|
O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccc2cccn2c1
| 7.24
|
COc1ccc(CNC(=O)C(Cc2ccccc2)NC(=[NH2+])NC(=O)Cc2ccc(OC)c(OC)c2)cc1OC
| 7.24
|
CC(C)(C)CN1C(=O)C(CC(=O)NC(CC(=O)[O-])C(=O)[O-])OC(c2cccc3ccccc23)c2cc(Cl)ccc21
| 7.25
|
CC(NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-]
| 7.25
|
CC(C)CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)Cc1ccc(O)cc1
| 7.25
|
C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
| 7.25
|
CCOC(=O)c1c(C)nn(-c2ccccc2Cl)c1C
| 7.25
|
OCC1C(O)C(O)C(O)c2nccn21
| 7.25
|
CC#CC1CCC(C=N)N1C(=O)C([NH3+])C1CCCC1
| 7.25
|
[NH3+]C(CC(=O)N1CCCCCN1C(=O)c1ccccc1)Cc1cc(F)c(F)cc1F
| 7.25
|
CC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CO)NC(=O)C(CC(=O)[O-])NC(=O)C(NC(=O)C1CCCN1C(=O)C(C=CC(N)=O)NC(=O)C1CCC[NH2+]1)C(C)C)C(=O)[O-]
| 7.25
|
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
| 7.25
|
COc1ncnc(NCc2ccc(S(N)(=O)=O)cc2)c1[N+](=O)[O-]
| 7.25
|
O=C(c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccccc1F
| 7.25
|
O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)C3C4CCC(C4)C3C2=O)cc1
| 7.25
|
CCCCn1c(-c2ccccc2C)c[n+]2c3c(=O)[nH]c(=O)n(C)c3[nH]c12
| 7.25
|
N#Cc1ccc(OCCC[NH+]2CCC(C([NH3+])(c3ccccc3)C3CCCC3)CC2)cc1
| 7.25
|
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1
| 7.26
|
C[NH+](CCO[NH3+])CC1OC(n2cnc3c(N)ncnc32)C(O)C1O
| 7.26
|
Cc1c(O)cccc1C(=O)NC(Cc1ccccc1)C(O)C(=O)N1CSC(C)(C)C1C(=O)NC(C)(C)C
| 7.26
|
CCCOc1ccc2[nH]cc(CC(NS(=O)(=O)CC)C(=O)NC(CCC(N)=O)C(=O)NCc3ccc(C(N)=[NH2+])cc3)c2c1
| 7.26
|
O=C([O-])c1ccc2nc(-c3c(Cl)cccc3Cl)oc2c1
| 7.26
|
Nc1nc2cc3nc(NCc4cccc5ccccc45)[nH]c3cc2c(=O)[nH]1
| 7.26
|
CC1[NH2+]CC(O)C(O)C1O
| 7.26
|
CCCCCC=CCC=CCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC
| 7.26
|
CCCCNS(=O)(=O)c1ccccc1
| 7.26
|
CNc1nc2c(CC[NH3+])c3[nH]c(=[NH2+])[nH]c(=O)c3cc2[nH]1
| 7.26
|
CC([NH3+])C(=O)NC(CCC(=O)[O-])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-]
| 7.26
|
CC(=O)NC(CCC(N)=O)C(=O)NC(CC1CCCCC1)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(Cl)c(Cl)c1)C(=O)[O-]
| 7.26
|
CCC([NH3+])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC1(C)CCCCCC=CCCCCC(C)(C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC1=O)C(C)O
| 7.26
|
CCC[NH+]1CCCC12CCN(C(C)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cccc(C(C)C)c1)C2=O
| 7.26
|
CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc4[nH]cc(CC(F)F)c4c3)C2O)c1
| 7.26
|
CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc4[nH]cc(CC(F)F)c4c3)C2O)c1
| 7.26
|
Cc1ccc(-c2c(C(OC(C)(C)C)C(=O)[O-])c(C)nc3ccccc23)cc1C
| 7.26
|
CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
| 7.26
|
Cc1cc(OCCCc2c(C(=O)[O-])[nH]c3cc(Cl)ccc23)cc(C)c1Cl
| 7.26
|
OC1CCC(Nc2nccc(-n3ncc4ccccc43)n2)CC1
| 7.26
|
CCC(C)C(NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)O)C(C)C)C(=O)NC(CO)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)[O-])C(=O)[O-]
| 7.26
|
O=C1CC(c2oc3cc(O)cc(O)c3c(=O)c2O)=CC=C1O
| 7.26
|
CC(=O)Nc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
| 7.26
|
CCCC1CC(C)CC(C)CC(OC)C2OC(O)(C(C)CC2OC)C(O)C(=O)N2CCCCC2C(=O)OC(C(C)=CC2CCC(O)C(OC)C2)C(C)C(O)CC1O
| 7.26
|
Cc1cc2c(cc1NC1C[NH2+]C1)N1C(=NNC(=O)C1C)CO2
| 7.26
|
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)[O-]
| 7.27
|
CCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccc(C(=O)N4CCCCC4)cc3)cc2)C2CC[NH+](Cc3ccccn3)CC2)nc1
| 7.27
|
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCC[NH+]1CCOCC1
| 7.27
|
CCCC1c2ccccc2C[NH2+]N1C(=O)C=CC1CC(Cc2cnc(N)nc2N)CC(OC)C1OC
| 7.27
|
CC(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1ccccc1)NC(=O)C1CCC[NH2+]1)C(=O)[O-]
| 7.27
|
CCCn1c(CNc2cccc(C(=O)NCc3c(F)cccc3F)c2)nnc1-c1ccncn1
| 7.27
|
CSCCC(NC(=O)C(CCCC[NH3+])NC(=O)C1CCCN1C(=O)C(CCC(=O)[O-])NC(=O)C(CO)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C(CS)NC(=O)CNC(=O)C(NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)C([NH3+])C(C)C)C(C)O)C(=O)NC(CO)C(=O)[O-]
| 7.27
|
NS(=O)(=O)c1ccc(CNC(=O)Cc2ccccc2)cc1
| 7.27
|
N#Cc1ccc(C(=O)Nc2ccc(F)c(C3(C(F)F)CCOC(=[NH2+])N3)c2)nc1
| 7.27
|
[NH2+]=c1[nH]c(=O)c2c(CCc3ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc3)c[nH]c2[nH]1
| 7.27
|
CC(C)(ON=C(C(=O)NC(C=O)C(CNC(=O)NCc1cc(=O)c(O)cn1O)NS(=O)(=O)[O-])c1csc(N)n1)C(=O)[O-]
| 7.27
|
O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cnc2[nH]ncc2c1
| 7.27
|
[NH3+]CCCCC([NH3+])C(=O)NC(Cc1ccccc1)C(=O)NC(CCCC[NH3+])C(=O)[O-]
| 7.28
|
CC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C[NH+](CC1CCCCC1)NC(=O)C(NC(C)=O)C(C)C)C(C)C
| 7.28
|
OCC1C(O)C(O)C(O)c2nccn21
| 7.28
|
N#Cc1ccc(NC(NC(c2ccccc2)c2ccccc2)=[NH+]CC(=O)[O-])cc1
| 7.28
|
[NH3+]CCc1c[nH]c2ccccc12
| 7.28
|
CC(=CC(=O)NC(Cc1ccccc1)C(O)CN(Cc1cccs1)S(=O)(=O)c1cc(F)c(F)cc1F)C(F)(F)F
| 7.28
|
NS(=O)(=O)c1ccc2c(c1)CCC2
| 7.28
|
O=C(Nc1c[nH]nc1-c1nc2ccccc2[nH]1)c1ccccc1
| 7.28
|
Cc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2NC(=O)OCc1ccccc1
| 7.28
|
O=C1c2ccc(O)c(O)c2C(=O)c2c(O)ccc(O)c21
| 7.28
|
CC(C)CC(NC(=O)C(C)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-]
| 7.28
|
CCCCNC(=O)C(C)CC(O)C(CC(C)C)NC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(C)=O
| 7.28
|
NP1(=O)C=CNC(=O)N1
| 7.28
|
Cc1cc(C)nc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1
| 7.28
|
Nc1cc(Cn2c(C(=O)[O-])c(C3C=CC=NC3=O)c3cc(Cl)ccc32)ccn1
| 7.28
|
CC(C)(C)C(NC(=O)Nc1cc(F)cc(F)c1)C(=O)N(CC(=O)NO)CC1CCCC1
| 7.28
|
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