smiles
stringlengths 6
366
| -logKd/Ki
float64 0.4
9.3
|
|---|---|
Nc1nc2ccc(CC(C(=O)[O-])c3ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1
| 6.59
|
CC(=O)NC(Cc1cccc2ccccc12)C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1cccc2ccccc12)C(N)=O)C(C)C
| 6.59
|
[NH3+]C(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-]
| 6.59
|
CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccccc1)C(N)=O
| 6.59
|
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(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])C(C)O)C(C)O)C(C)CC)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)[O-]
| 6.59
|
Clc1ccc2c(c1Cl)C[NH2+]CCC2
| 6.59
|
CC=C1NC(=O)C2NC(=O)C(NC(=O)C(C)C)CCCNC(=O)Nc3cc(O)c(O)cc3CC(C(=O)NC(C(C)C)C(=O)OC2C)N(C)C(=O)C(Cc2ccccc2)N2C(=O)C(CCC2O)NC1=O
| 6.59
|
CC(=O)c1ccc(NC(=O)c2cn[nH]c2-c2cc(Cl)c(O)cc2O)cc1
| 6.59
|
c1ccc(Nc2nc(Nc3ccccc3)n3nccc3n2)cc1
| 6.59
|
NC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)C2C[NH2+]CC2N(Cc2ccccc2)S(=O)(=O)c2ccc(C(N)=O)cc2)cc1
| 6.59
|
CC(NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])Cc1ccc(O)cc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)[O-])C(C)O
| 6.59
|
CCCC(=O)NC1C(=NOC(=O)Nc2ccccc2)OC(CO)C(O)C1O
| 6.59
|
Cn1nc(-c2ccccc2)cc1C(=O)NC(Cc1nc2ccccc2[nH]1)C(=O)[O-]
| 6.59
|
COC(=O)N(CC(=O)[O-])Cc1cccc(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1
| 6.59
|
CC(COC(=O)CCCC(=O)[O-])(C(N=CCC=O)C(=O)[O-])[SH+](=O)[O-]
| 6.59
|
CC(C)NC(=O)COCCOCCNC(=O)C(C)NC(=O)C(O)C([NH3+])Cc1ccc(OCc2ccccc2)cc1
| 6.59
|
CC(NC(=O)C(CO)NC(=O)C[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)NC(C)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]
| 6.59
|
Cn1cc(C(=O)Nc2ccccc2)c2ccccc21
| 6.59
|
O=C([O-])c1ccc(Nc2ccnc(Nc3ccc(C(=O)[O-])cc3)n2)cc1
| 6.59
|
O=C([O-])C(O)C(O)C(=O)[O-]
| 6.59
|
O=C(COc1ccc(-c2oc3cc(O)c(C(=O)[O-])cc3c2C#Cc2cccc(Cl)c2)cc1)NC1CC1
| 6.59
|
Cc1[nH]c2ccccc2c1CC(=O)NC(Cc1ccccc1)C(=O)N(C)c1ccccc1
| 6.59
|
C[NH2+]C(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(O)C(F)(F)C(F)(F)F
| 6.6
|
CCCCCNC(=O)C(Cc1ccc(OCC(=O)[O-])c(C(=O)[O-])c1)NC(=O)C(Cc1ccccc1)NC(=O)CCC(=O)[O-]
| 6.6
|
CC(C)CC(NC(=O)C(C)NC(=O)C([NH3+])CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CO)CC(=O)[O-]
| 6.6
|
CC(=CC(=O)OCCCCCCCCC(=O)[O-])CC1OCC(CC2OC2C(C)C(C)O)C(O)C1O
| 6.6
|
Cn1sc(=O)c2cc(S(N)(=O)=O)ccc21
| 6.6
|
CC=C1C2C=C(C)CC1([NH3+])c1ccc(=O)[nH]c1C2
| 6.6
|
CC(C)C(NC(=O)C(O)c1cccc(Cl)c1)C(=O)NC(CCCNC(N)=[NH2+])C(O)c1nccs1
| 6.6
|
O=C1NC(=O)C(=Cc2ccc3c(c2)OC(F)(F)O3)S1
| 6.6
|
O=[N+]([O-])c1cccc(Nc2nccc(-c3cccc(Cn4cncn4)c3)n2)c1
| 6.6
|
O=[N+]([O-])c1cccc(Nc2nccc(-c3cccc(Cn4cncn4)c3)n2)c1
| 6.6
|
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC
| 6.6
|
CSC1C(O)C(O)C(O)C1[NH2+]Cc1ccccc1
| 6.6
|
Nc1n[nH]c(N)c1N=Nc1cccc(C(F)(F)F)c1
| 6.6
|
Nc1n[nH]c(N)c1N=Nc1ccccc1C(F)(F)F
| 6.6
|
CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccccc3Cl)oc2C)c1)C(=O)[O-]
| 6.6
|
CCCC1=NC2C(OC(CO)C(O)C2O)S1
| 6.6
|
COC1OC(C)C(O)C(O)C1O
| 6.6
|
CC(=S)NC1C(OC2C(CO)OC3SC(C)=NC3C2O)OC(CO)C(O)C1O
| 6.6
|
CC(C)(C)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
| 6.6
|
O=C([O-])C1(O)CC(O)C(O)C(OCc2cc3ccccc3s2)=C1Cc1cccs1
| 6.6
|
CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)[O-]
| 6.6
|
[NH3+]C(CCC(=O)[O-])C(=O)[O-]
| 6.6
|
CC(C)(C)c1ccc(CCC2CCC(O)C3C(O)C(O)C[NH+]23)cc1
| 6.6
|
CC(C)(C)c1ccc(C(=O)CC2CCC(O)C3C(O)C(O)C[NH+]23)cc1
| 6.6
|
CCC([NH3+])C(=O)NC1C(=O)N2C(CCC1CC[NH3+])CCC2C(=O)NC(c1ccccc1)c1ccccc1
| 6.6
|
O=C([O-])C1CCC[NH2+]1
| 6.6
|
CC(C)CC([NH3+])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1c[nH]cn1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CO)C(=O)[O-])C(C)O)C(C)O
| 6.6
|
CC1(C)OC2COC3(COS(N)(=O)=O)OC(C)(C)OC3C2O1
| 6.6
|
Cc1ccccc1C(=O)c1c[nH]c(C(=O)NCc2ccco2)c1
| 6.6
|
CC(C)(C)NC(=O)C(c1c(C(=O)[O-])[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(F)c(F)c1
| 6.6
|
CCCCCCCC(=O)c1cc(OC)c(OC)c(OC)c1CC(=O)OCC
| 6.6
|
N#Cc1c[nH]c2c(C(N)=O)ccc(OC3CC[NH2+]CC3)c12
| 6.6
|
Cc1cc2c(-c3ccc(S(=O)(=O)NCC[NH3+])s3)ccnc2[nH]1
| 6.6
|
O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1
| 6.6
|
NC(=[NH2+])NC1Cc2ccccc2C1NC(=O)C(=O)Nc1ccc(Cl)c(F)c1
| 6.6
|
Cc1cccc(Cc2n[nH]c3cc(O)c(C(=O)N(C)Cc4ccccc4)cc23)c1
| 6.6
|
c1cc2c(ncc3ncn(C4CC[NH2+]CC4)c32)[nH]1
| 6.6
|
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
| 6.6
|
COc1cc(OC)c2c(=O)nc(-c3cc(C)c(O)c(C)c3)[nH]c2c1
| 6.6
|
COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCO)c(C)c3)nc2c1
| 6.6
|
O=C(NC(CCCCNC(=O)c1ccc(I)cc1)C(=O)[O-])NC(CC1CO1)C(=O)[O-]
| 6.6
|
CC1=C(C(=O)Nc2ccc3n[nH]cc3c2)C(c2ccc(F)cc2)NC(=O)N1
| 6.6
|
COCCCNC(=O)c1cc(S(N)(=O)=O)cnc1Sc1ccccc1
| 6.61
|
C#Cc1cccc(S(N)(=O)=O)c1
| 6.61
|
COc1cc2c(NC3CC[N+](Cc4ccccc4)CC3)nc(NCCC[N+](C)C)nc2cc1OCCCCC[NH3+]
| 6.61
|
COc1cc2ncnc(N3CCCC(c4ccccc4)C3)c2cc1OCCc1ccccn1
| 6.61
|
CC(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)N1CCC(OC(C)C)C1C(=O)NC(C=O)CC(=O)[O-])C(C)C)C(C)C
| 6.61
|
[NH3+]C(CCC(=O)[O-])C(=O)[O-]
| 6.62
|
CCC(C)C(NC(=O)C(C)[NH3+])C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)N1CCCC1C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)CC
| 6.62
|
CCC(=O)NCC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)NC(C)=CC(=O)c1ccc(C(F)(F)F)cc1
| 6.62
|
CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O
| 6.62
|
CC(C)Cn1c(=O)n(C)c(=O)c2nc[nH]c21
| 6.62
|
CCCc1c(SC2CCCCC2)c2cc(Cl)ccc2[nH]c1=O
| 6.62
|
O=C([O-])c1ccc(-c2ccccc2Cl)o1
| 6.62
|
O=C1CC(c2ccc(CC(Nc3nc4ccccc4s3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
| 6.62
|
OCC1C(O)C(O)C(O)c2nnnn21
| 6.62
|
O=C([O-])CCCCC1SCC2NC(=O)NC21
| 6.62
|
COC1CC(C)C(OC)C2=CC(=O)C=C(NC(=O)C(C)=CC=CC(C)C(OC(N)=O)C(C)=CC(C)C1OC)C2=O
| 6.62
|
COc1cc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc(OC)c1OC
| 6.62
|
CC(=NNC(N)=[NH2+])c1ccc(NC(=O)Nc2ccc(C(C)N=NC(N)=[NH2+])cc2)cc1
| 6.62
|
Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)Nc4cccc(C#N)c4)cc3)c2)o1
| 6.62
|
NC(=[NH2+])c1ccc(CNC(=O)C2CCCN2C(=O)C[NH2+]C2CCCCC2)cc1
| 6.62
|
NC(=[NH2+])c1ccc(O)c(C[NH2+]CC[NH2+]Cc2cc(C(N)=[NH2+])ccc2O)c1
| 6.62
|
Nc1n[nH]c(SCc2ccc(Cl)cc2Cl)n1
| 6.62
|
CCCCC(C[NH2+]C(CCCC)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C([NH3+])O)NC(=O)C(NC(=O)C(NC(C)=O)C(C)O)C(C)CC
| 6.62
|
NC(=[NH2+])c1ccc(CNC(=O)C2CCCN2C(=O)C[NH2+]C2CCCCC2)cc1
| 6.62
|
CC(C)Cn1c(C[NH3+])c(-c2ccccc2)c2cc(OCC(N)=O)ccc2c1=O
| 6.62
|
CC(=O)NC1C(=NOC(=O)Nc2ccccc2)OC(CO)C(O)C1O
| 6.62
|
O=C1c2ccc(O)c(C[N+]3CCCCCC3)c2OC1Cc1c[nH]c2ccccc12
| 6.62
|
COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC
| 6.62
|
CCC(C)CNC(=O)C(CC(C)C)CC(O)C(CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
| 6.62
|
O=C1CC(NC(=O)c2c(Cl)cccc2Cl)=CC=N1
| 6.62
|
O=S(=O)(c1ccc(O)cc1O)n1cc2cc(O)cc(O)c2c1
| 6.62
|
COc1cc(-c2ccc3[nH]cc(-c4cccc(C(O)[NH2+]CC[NH+](C)C)c4)[n+]3n2)ccc1O
| 6.62
|
CC([NH3+])C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)B(O)O
| 6.62
|
COC1CCC(C(=O)Nc2cc(-c3ccnc(Nc4ccc(F)cc4)c3)ccn2)CC1
| 6.63
|
C[NH+](C)CCCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
| 6.63
|
CCc1cc2c(cc1OS(N)(=O)=O)CCC1C2CCC2(C)C(OS(N)(=O)=O)CCC12
| 6.63
|
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