smiles
stringlengths 6
366
| -logKd/Ki
float64 0.4
9.3
|
|---|---|
COc1cc(CCc2ccccc2)c(C(=O)[O-])c(O)c1CC=C(C)C
| 6.63
|
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCC
| 6.63
|
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC([NH3+])C(O)C(C)O1
| 6.63
|
C#Cc1ccc(Nc2c(C(=O)NOCCO)cc(C[NH2+]OCCO)c(F)c2F)c(F)c1
| 6.63
|
NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCCC3)cc1
| 6.63
|
CC(C)c1nc(CN(C)C(=O)NC(C(=O)NC(Cc2ccccc2)CC(O)C(Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
| 6.63
|
O=c1[nH]ccc2c(NC3CCCCC3)ncnc12
| 6.63
|
O=c1cc(-c2ccc(Cl)cc2)oc2ccccc12
| 6.63
|
O=C([O-])Cc1ccc(Nc2nc(-c3cccc(Cl)c3)nc(C3CC3)n2)cc1
| 6.63
|
CC([NH2+]C(CCc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)Nc1ccccc1)C(=O)[O-]
| 6.64
|
O=C1NS(=O)(=O)Nc2c1ncn2C1OC(CO)C(O)C1O
| 6.64
|
Cc1ccc(S(=O)(=O)Nc2cc(-c3ccc(F)cc3)sc2C(=O)[O-])cc1
| 6.64
|
CCOc1nc(C(=O)NCc2cc(OC)ccc2OC)ccc1C#N
| 6.64
|
O=S(=O)(NCC[NH2+]CCOCc1ccc(Cl)cc1)c1cccc2cnccc12
| 6.64
|
CC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(CO)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)O)C(C)O)C(=O)[O-]
| 6.64
|
CC(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CC(C)C)C(N)=O
| 6.64
|
CC([NH2+]C(CCc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)Nc1ccccc1)C(=O)[O-]
| 6.64
|
O=CN1CCC(Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
| 6.64
|
CCc1cccc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)c1
| 6.64
|
CCNC(=O)c1cc2c(-c3ccc(Cl)cc3Cl)nc(N)nc2s1
| 6.64
|
COC(=O)c1c(C)cc(Oc2cc(C)cc(O)c2O)cc1O
| 6.64
|
Cc1cc(-c2ccc3c4c(cccc24)COC3)nc(N)n1
| 6.64
|
COc1cc(Nc2ncc3c(C)nc(-c4ccccc4)n3n2)cc(OC)c1OC
| 6.64
|
[NH3+]C(Cn1oc(=O)[nH]c1=O)C(=O)[O-]
| 6.64
|
C[NH2+]C(C)C(=O)NC(C(=O)N1CCCC1Cn1nnnc1Sc1ccccc1)C(C)OC
| 6.64
|
OCCNc1cc(-c2n[nH]c3cnccc23)nc(C(F)(F)F)c1
| 6.64
|
O=C([O-])COc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1
| 6.64
|
N#Cc1ccc(COCC2OC(n3c(NCc4ccc(Cl)c(Cl)c4)nc4c(N)ncnc43)C(O)C2O)cc1
| 6.64
|
OCC1OC(O)C(O)C(O)C1O
| 6.64
|
OCC1C[NH2+]C(O)C(O)C1O
| 6.65
|
CC(C)CC(NC(=O)C(O)CC(=O)[O-])C(=O)NCCCCNC(N)=[NH2+]
| 6.65
|
[NH3+]C(CC(=O)N1CCCN(C(=O)c2ccc(C(=O)[O-])cc2)CC1)Cc1cc(F)c(F)cc1F
| 6.65
|
NS(=O)(=O)c1ccc(NC(=O)NC2CCCC2)cc1
| 6.65
|
Cc1cc(N2CC[NH2+]CC2)nc2ccccc12
| 6.65
|
CS(=N)(=N)CC(Cc1ccccc1)C(=O)[O-]
| 6.66
|
CC(C)c1ccc(NC(=O)C(Cc2ccccc2)NC(=O)C(CCCC[NH3+])NC(=O)C(F)(F)F)cc1
| 6.66
|
CCC(C)C(NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(C)[NH3+])C(=O)NC(CC(=O)[O-])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(C)C(=O)[O-])C(C)O
| 6.66
|
NC(=[NH2+])c1ccc2[nH]c(-c3cccc(OC4CCCC4)c3O)nc2c1
| 6.66
|
Cc1nc(C)c(-c2ccnc(Nc3ccc(N(C)C)cc3)n2)s1
| 6.66
|
Cc1nc(C)c(-c2ccnc(Nc3ccc(N(C)C)cc3)n2)s1
| 6.66
|
COc1cc(C)c(S(=O)(=O)NCC(O)C(Cc2ccccc2)[NH2+]Cc2cccc(Cl)c2)c(C)c1C
| 6.66
|
COc1ccc2[nH]c(C)c(CC(=O)NC(CCCCCC(=O)NO)C(=O)NCCc3c(-c4ccccc4)[nH]c4ccccc34)c2c1
| 6.66
|
NC(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1
| 6.66
|
CC(=O)NC1C[NH+]2CCC(O)C2C(O)C1O
| 6.66
|
CNC(=O)Nc1cc(OC)cc(NC(=O)NS(=O)(=O)c2cc(C)c(CCOC)s2)n1
| 6.66
|
O=C([O-])C(CS)CCCc1ccccc1
| 6.66
|
Clc1ccccc1Nc1ncc(-c2ccccc2)n2cncc12
| 6.66
|
O=C(CO)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2CCC[NH+]2CCOCC2)C1
| 6.66
|
CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CCCC[NH3+])NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(C)[NH2+]C(O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1c[nH]c2ccccc12)[NH2+]C(O)C([NH3+])CC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-]
| 6.66
|
O=c1[nH]c2ccccc2n1-c1ccc(O)cc1O
| 6.66
|
Cc1cc(=O)oc2cc3c([N+](=O)[O-])c(O)ccc3cc12
| 6.66
|
OCC1C(O)C(O)C(O)C1[NH2+]CC1CCCCC1
| 6.66
|
C[NH+](C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1
| 6.66
|
COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)CN(C)C(=O)N2
| 6.66
|
[NH3+]C(CC(=O)[O-])C(=O)[O-]
| 6.66
|
Cc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2C(=O)[O-])cc1
| 6.66
|
CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(NC(CO)c4ccccc4)c23)c1
| 6.66
|
c1ccc(Cn2c(-c3ccccc3)nc3ccccc32)cc1
| 6.66
|
OCC1C[NH2+]CC(OC2OC(CO)C(O)C(O)C2O)C1O
| 6.66
|
COc1cc(Nc2ncc3ccn(-c4ccccn4)c3n2)cc(OC)c1OC
| 6.67
|
O=C([O-])CCCCC1SCC2NC(=O)NC21
| 6.67
|
CC(C)CC([NH3+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)[O-]
| 6.67
|
CC(C)C(NC(=O)C(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)c1ncc[nH]1
| 6.68
|
NC(=[NH2+])c1cc2c(I)cccc2s1
| 6.68
|
NS(=O)(=O)c1cccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)c1
| 6.68
|
CCCc1cc2c(=O)n(C)oc2c(CCC)c1OC(C(=O)[O-])c1ccc(C(C)C)cc1
| 6.68
|
CC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(C2CC(=O)NS2(=O)=O)cc1)C(N)=O
| 6.68
|
O=c1[nH]cnc2c1ncn2C1OC(CO)C(O)C1O
| 6.68
|
O=C1CCCCCC=CCCOC(=O)c2c(O)cc(O)c(Cl)c2C1
| 6.68
|
c1ccc(-c2oc3nccc(NCC[NH+]4CC[NH2+]CC4)c3c2-c2ccccc2)cc1
| 6.68
|
O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)C[NH2+]CC2
| 6.68
|
O=C([O-])COc1c(C(=O)[O-])sc(-c2cccc(NC3CCCCC3)c2)c1Br
| 6.68
|
NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
| 6.68
|
CCCCCCCCCCCCCCCC(=O)NC(CC(=O)[O-])C[N+](C)(C)C
| 6.68
|
CCc1ccnc2c(N3CCCC3=O)cc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(C(F)(F)F)c3)cc12
| 6.68
|
NC(=O)c1ccc(-c2cc(-c3cccc4c3OCO4)cnc2N)cc1
| 6.68
|
CCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C([NH3+])CCC(=O)[O-])C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CCC(=O)[O-])C(=O)O
| 6.68
|
CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
| 6.68
|
O=C1NCCc2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)c3)cc21
| 6.68
|
O=[N+]([O-])c1ccc(SCCCCCCO)c2nonc12
| 6.68
|
COc1cccc(NC(=S)N(CCO)Cc2cc3cc(C)c(C)cc3[nH]c2=O)c1
| 6.68
|
Cc1ccccc1Nc1nc(N2CC[NH2+]CC2)nc2c(NCC3CC3)ncnc12
| 6.68
|
CC(C)(C)OC(=O)NC1CCCCCC=CC2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(OC(=O)n3cc4cccc(F)c4c3)CN2C1=O
| 6.68
|
COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C4CCCC4)c3n2)cc1
| 6.68
|
Cc1ccc2c(c1)nc(CCc1nc(C)c3ncccn13)n2-c1ccccc1
| 6.68
|
C[N+](C)CCNS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3cccnc3)n2)cc1
| 6.68
|
CSC(CCCC1C(=[NH2+])NC(=[NH2+])NC1=O)c1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1
| 6.68
|
CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C1CCC[NH2+]1)C(C)O)C(C)O)C(=O)NC(C)C(=O)[O-]
| 6.68
|
O=c1cc(-c2ccccc2)oc2ccc(F)cc12
| 6.68
|
CC1CN(c2nnc(Cc3ccccc3)c3ccc(Cl)cc23)CCN1c1ccc(C#N)cn1
| 6.68
|
CC12CCCOC1C1(COC(=[NH2+])N1)c1cc(-c3cccnc3F)ccc1O2
| 6.68
|
CCCn1cnc(CC(CCC[NH3+])C(=O)[O-])c1
| 6.69
|
NS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl
| 6.69
|
O=C(Nc1cccc(C(F)(F)F)c1)C1CCN(c2ncnc3nc[nH]c23)CC1
| 6.69
|
CN(C1C(=N)N(Cc2ccccc2)C(=O)NC1=O)S(=O)(=O)c1ccc(F)cc1
| 6.69
|
CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(C)=O)C(=O)NC(CO)CCCC[NH3+]
| 6.69
|
C[NH2+]CCC(Oc1cccc2ccccc12)c1cccs1
| 6.69
|
[NH3+]CCCCC([NH3+])C(=O)NC(Cc1cccc2ccccc12)C(=O)NC(CCCC[NH3+])C(=O)[O-]
| 6.7
|
CCC(C)C(NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-]
| 6.7
|
Nc1nc(=O)c2c([nH]1)N=CC(CNc1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1)N2C=O
| 6.7
|
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