smiles
stringlengths 6
366
| -logKd/Ki
float64 0.4
9.3
|
|---|---|
NC(=[NH2+])c1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
| 5.54
|
CSCCC(NC(=O)C(CC(C)C)NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CO)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCC[NH3+])C(=O)[O-]
| 5.54
|
CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
| 5.54
|
O=C([O-])c1ccc(B(O)O)cc1
| 5.54
|
CC(=O)Nc1nccc(-c2c(C)[nH]c3cccc[n+]23)n1
| 5.54
|
CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(C)[NH3+])C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(C)C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccccc1)C(=O)[O-])C(C)O
| 5.54
|
O=c1[nH]c(=O)c2[nH]c(=O)n(CC(O)C(O)C(O)CO)c2[nH]1
| 5.54
|
CN1c2c([nH]c(=[NH2+])[nH]c2=O)NCC1CNc1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1
| 5.54
|
CC(C)(C)C(=O)Nc1cccnc1C(=O)Nc1nccs1
| 5.54
|
[NH3+]CCCCC([NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-]
| 5.54
|
NC(=[NH2+])NCCCC([NH3+])C(=O)[O-]
| 5.54
|
C=CC=C=NC(=O)c1cccc(NC(=O)CCCCCNc2ncnc3[nH]cnc23)c1
| 5.54
|
Cn1cc(C(=O)Cc2ccccc2)cc1C=CC(=O)NO
| 5.54
|
CCC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C([NH3+])Cc1ccc(O)cc1)C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(C=O)CCC(N)=O
| 5.54
|
CCC(C)C(NC(=O)C(CCCC[NH3+])NC(=O)C(CC(N)=O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)[O-])NC(=O)C(NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])C(C)O)C(C)CC)C(=O)NC(C)C(=O)[O-]
| 5.54
|
CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1[NH2+]C1C=C(CO)C(O)C(O)C1O
| 5.54
|
CCCNc1nc(N)c(C(O)c2cccc([N+](=O)[O-])c2)s1
| 5.54
|
CC(=O)OC1C(C)OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(O)C1OC(C)=O
| 5.54
|
CCN1c2cc(N)ccc2-c2ccc(N)cc2C1c1ccccc1
| 5.54
|
CC(C)CC([NH3+])C(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]
| 5.54
|
COC(=O)C(Cc1c[nH]cn1)NC(=O)C[NH+](CC(=O)[O-])Cc1ccccc1
| 5.54
|
O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
| 5.54
|
COCCNc1nc2ccc(C#CC3(O)CCCCC3)cc2n1-c1ccnc(N)n1
| 5.54
|
O=C([O-])c1cc(-c2ccc(CNC(=O)c3ccc(-c4ccc(C(=O)[O-])o4)cc3Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1
| 5.54
|
CC(N=Cc1cc(C(N)=[NH2+])ccc1O)C(=O)[O-]
| 5.55
|
O=C([O-])C1=CC(O)C(O)C(OC2C(C(=O)[O-])OC(O)C(O)C2O)O1
| 5.55
|
CSCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(NC(=O)C([NH3+])CC(=O)[O-])C(C)O)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)C
| 5.55
|
Cn1cnc2c1c(=O)n(CCn1c(=O)c3c(ncn3C)n(C)c1=O)c(=O)n2C
| 5.55
|
OCC1OC(OC2C[N+]3C(CO)C(O)C(O)C3C2CO)C(O)C(O)C1O
| 5.55
|
CC(=O)Nc1ccc(C[NH+]2CCC3(CC2)C(NC2CCCCC2)=NC(=O)N3c2cccc(F)c2)cc1
| 5.55
|
O=C(CCC(F)(F)F)N1CCC(c2nc(-c3nccs3)no2)CC1
| 5.55
|
c1ccc2[nH]nnc2c1
| 5.55
|
COc1ccc(C2(c3cccc(-c4cccnc4F)c3)COC(=[NH2+])N2)cc1
| 5.55
|
O=C([O-])CNC(=O)c1nc(Cl)c2ccccc2c1O
| 5.55
|
O=C([O-])c1ccccc1C(=O)[O-]
| 5.55
|
O=C1NCCc2c(OCCCC[NH+]3CCCCC3)cccc21
| 5.55
|
COC1OC(CO)C(O)C(O)C1O
| 5.56
|
CC(C)CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]cn1)C(=O)NCC(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(Cc1c[nH]cn1)C(=O)NC(C)C(=O)[O-])C(C)C
| 5.56
|
COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC
| 5.56
|
CC(=O)NC1[NH2+]CC(CO)C(O)C1O
| 5.57
|
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)O)C(C)O)C(C)O
| 5.57
|
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)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)[O-])C(C)O)C(C)O)C(C)O
| 5.57
|
CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(C)[NH3+])C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)CC
| 5.57
|
CC(=O)NCCc1ccc(S(N)(=O)=O)cc1
| 5.57
|
O=C([O-])CCCCCCCCCCOC(=O)S
| 5.57
|
CC(C)(CO)C(O)C(=O)NCCC(=O)[O-]
| 5.57
|
CC(C)C([NH3+])C(=O)NS(=O)(=O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
| 5.57
|
O=N[N+](=O)c1ccccc1
| 5.57
|
CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4[N+](C)(C)C)C(O)C3NC(C)=O)C(O)C2NC(C)=O)C1O
| 5.57
|
O=C([O-])C(=O)CC(=O)c1ccccc1
| 5.57
|
c1ccc2c(c1)nc1[nH]cnn12
| 5.57
|
O=C([O-])c1cc(Br)ccc1NC1CCC[NH2+]C1
| 5.58
|
CCC1CC1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3cn(cc13)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
| 5.58
|
CC(NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])C(C)O)C(C)O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)[O-]
| 5.58
|
COc1ccc(CCC(OC(=O)C2CCCCN2C(=O)C(c2cc(OC)c(OC)c(OC)c2)C2CC=CCC2)c2cccc(OCC(=O)NCc3c(O)ccc4cc5ccc(=O)cc-5oc34)c2)cc1OC
| 5.58
|
COC1OC(C)C(NC(=O)C(O)CCO)C(O)C1OC
| 5.59
|
CCC(C)C([NH3+])C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)NC(CC(N)=O)C(=O)NC(C(=O)NC(C(=O)[O-])C(C)CC)C(C)O
| 5.59
|
O=C([O-])C(F)=Cc1ccc(O)cc1
| 5.59
|
CC(C)C(NC(=O)NC1CCCC1)C(=O)N1CCC(NC(=O)C2CC2)C1C1(C=O)CCC1
| 5.59
|
CCCCCCCCCCCCCCCC(=O)[O-]
| 5.59
|
COc1cc(-c2cnc(N)c(-c3ccc(C(=O)[O-])c(C)c3)n2)cc(OC)c1OC
| 5.59
|
CC(C)CC([NH2+]CC(=O)C(c1ccccc1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-])C1CCCCC1
| 5.59
|
CCCCCOC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C1O
| 5.59
|
CSCCC([NH3+])C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(B(O)O)C(C)C
| 5.59
|
[NH3+]C(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCc1cnccc1Cl
| 5.59
|
CC1(C)N=C2NC(=[NH2+])NC(=O)C2N=C1C(=O)NCC[N+]1CCC(SCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)CC1
| 5.59
|
Cc1ccc2c(c1Br)C(O)(CC(=O)c1ccc3c(c1)OCO3)C(=O)N2
| 5.59
|
COc1cc(Cc2nc3ccccc3c3[nH]c(N)n[n+]23)cc(OC)c1
| 5.59
|
CC(C)CC(NC(=O)C(Cc1ccccc1)N=[N+2]#N)C(=O)NC(CC(C)C)C(=O)NC(CCS(C)(=O)=O)Cc1ccc(C[NH3+])cc1
| 5.59
|
COc1ccccc1-c1noc2nc(C)[nH]c(=O)c12
| 5.59
|
Cc1ccc(C(C)C)c(O)c1
| 5.6
|
C[NH+]1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1
| 5.6
|
CC(=O)NO
| 5.6
|
CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)N1CCCC1C(=O)[O-]
| 5.6
|
CC(NC(=O)C(NC(=O)C([NH3+])CCC(N)=O)C(C)O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(C=O)CO
| 5.6
|
O=C([O-])CCc1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c12
| 5.6
|
O=c1[nH]cnc2nc[nH]c12
| 5.6
|
CC(NC(=O)C1CCC[NH2+]1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-]
| 5.6
|
CNC(=O)C1Cc2ccc(NS(=O)(=O)[O-])cc2CN1C(=O)CCc1cccc(C(=O)[O-])c1
| 5.6
|
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C
| 5.6
|
CCCC(=O)NC1C(=NOC(=O)Nc2ccccc2)OC(CO)C(O)C1O
| 5.6
|
Cn1c(N2CCOCC2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
| 5.6
|
CC(=O)NC1C(O)OC(CO)C(O)C1O
| 5.6
|
CC(=O)NC1C(O)OC(CO)C(O)C1O
| 5.6
|
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
| 5.6
|
Nc1ncnc2c1ncn2C1OC(CC([NH3+])CCC([NH3+])C(=O)[O-])C(O)C1O
| 5.6
|
COCC1OC(OC2C3=C(C(C)C)CCC3(C)C=C3C(CCC3(O)COC)C(C)C2O)C(O)C2OC3OC12OC3(C)CCOC=O
| 5.6
|
O=C([O-])C(O)(O)C(F)(F)C(=O)[O-]
| 5.6
|
CCCC(=O)Nc1[nH]nc2cc(Cl)c(-c3ccccc3)cc12
| 5.6
|
O=C([O-])c1sccc1SCc1ccc(Cl)c(Cl)c1
| 5.6
|
O=C([O-])c1sccc1SCc1ccc(Cl)c(Cl)c1
| 5.6
|
CC(CCC(=O)[O-])C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
| 5.6
|
COc1cc2c(N)nc(NCCC[N+](C)C)nc2cc1OCCCCC[NH3+]
| 5.6
|
Nc1ncnc2c1cnn2CC1CC[NH2+]CC1
| 5.6
|
CC[NH+](CC)CCNS(=O)(=O)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1
| 5.6
|
CC([NH3+])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(C)C(=O)[O-])C(C)C)C(C)O
| 5.6
|
Oc1ccc(-c2nc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1
| 5.6
|
CC(C)CC(NC(=O)C1CSSC2CSSCC(NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(NC(=O)C[NH3+])C2)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)NC(Cc2c[nH]cn2)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1)C(N)=O
| 5.6
|
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
| 5.61
|
Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O
| 5.62
|
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