smiles
stringlengths 6
366
| -logKd/Ki
float64 0.4
9.3
|
|---|---|
CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(NC(=O)C(C)[NH3+])C(C)C)C(=O)N1CCCC1C(=O)NC(C=O)CCC(=O)[O-]
| 7.39
|
COC(=O)C1CC(C(=O)[O-])[NH2+]C1C(CC(C)C)NC(C)=O
| 7.39
|
CC(C)CC(CC(=O)NO)C(=O)NC(C(=O)NC(C)C(=O)NCC[NH3+])C(C)(C)C
| 7.39
|
C[NH+]1CCc2nc(C(=O)NC3CCCCC3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
| 7.39
|
CCCCC(NC(=O)C1C2CCC(C2)N1C(=O)C(NC(=O)OC(C)(C)C)C1CCCCC1)C(O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1
| 7.39
|
O=C(NC1Cc2ccccc2NC1=O)c1cc2cc(Cl)sc2[nH]1
| 7.39
|
O=C(Nc1ccc(Oc2ccncc2)cc1)Nc1cccc(C(F)(F)F)c1
| 7.39
|
CC(C)C([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(N)=O)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)O
| 7.39
|
CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NC(=O)CCNC(=O)OC(C)(C)C)c2)C2CC2)c(=O)o1
| 7.39
|
CSCCC(NC(=O)C(CC[NH3+])NC(=O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)O)C(=O)NC(CC(C)C)C(N)=O
| 7.39
|
NC(=[NH2+])NCCCC(CO)NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)c1ccc2ccccc2c1
| 7.39
|
O=C(C1CCCN1C(=O)CCCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)N1CCCC1
| 7.39
|
COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC
| 7.39
|
CCOC(=O)NCc1ccc(-[n+]2c(-c3cc(C(C)C)c(O)cc3O)[nH][nH]c2=S)cc1
| 7.39
|
COC(=O)CNc1nc(Cl)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
| 7.39
|
CCc1cc(-c2cccnc2)nn1-c1ccc(NC(=O)c2cccnc2)cc1
| 7.39
|
N#CC1(c2ccccc2)CCN(C(=S)S)CC1
| 7.39
|
CC[N+]1CC2(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O)(C(OC)C23)C14
| 7.39
|
Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccccc4S(=O)(=O)[O-])n3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2O
| 7.39
|
COc1cccc(-c2cccc(C3(c4ccncc4)NC(=[NH2+])[N+]4=C3NCC(F)(F)C4)c2)c1F
| 7.39
|
O=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3oc(-c4ccc(OCC[NH+]5CCC(O)CC5)cc4)cc23)cc1
| 7.39
|
Oc1cc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)nc1O
| 7.39
|
NC(=[NH2+])c1ccc2c(c1)C(c1ccccc1)CC(c1cc(N)cc(-c3ccccc3C(=O)[O-])c1)N2
| 7.39
|
OC1COC(O)C(O)C1O
| 7.4
|
CC(=O)NC1C([NH3+])C=C(C(=O)[O-])OC1C(O)C(O)CO
| 7.4
|
Cc1nc2ccccc2n1Cc1ccc2c(c1)nc(CNc1ccc(C(N)=[NH2+])cc1)n2C
| 7.4
|
CC(=O)NC1C(OC2C(CO)OC(OC3C(O)C4[NH+]=C(N(C)C)OC4C3CO)C(NC(C)=O)C2O)OC(CO)C(O)C1O
| 7.4
|
CC(=O)N1CCN(C(=O)C(Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
| 7.4
|
O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2O
| 7.4
|
NC(=[NH2+])c1ccc2cc(C(=O)Nc3ccc(C[NH3+])cc3)ccc2c1
| 7.4
|
CCC(C)C(NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)[NH3+])B(O)O
| 7.4
|
O=C([O-])c1cc(NC2C(=O)NC(=O)C2c2cccc(Cl)c2)ccc1Cl
| 7.4
|
Cc1ccc2c(c1)C(=O)C1(OC(c3ccc(Cl)c(Cl)c3)C(C(=O)Nc3ccc(-c4csnn4)cc3)C1C(=O)[O-])C2=O
| 7.4
|
CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(NC(=O)C([NH3+])CCCC[NH3+])C(C)O)C(=O)NC(CO)C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(O)CC(=O)NC(C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-])C(C)C)C(C)C
| 7.4
|
CC(C)CC(C[Si](O)(O)CNC(=O)CCc1ccccc1)C(=O)NC(CC(C)C)C(=O)[O-]
| 7.4
|
CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
| 7.4
|
CC1CCC(O)C1NC(=O)C(Cc1ccccc1)CC(O)C[NH+]1CCN(C(=O)c2cnc(N3CC[NH+](C)CC3)c(Cl)n2)CC1C(=O)NC(C)(C)C
| 7.4
|
CC(C)CC(NC(=O)CC(O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)OC(C)(C)C)C(N)=O
| 7.4
|
CC([NH3+])C(=O)NC(C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-])C(C)C
| 7.4
|
CC1NC(=[NH+]CCCC([NH3+])C(=O)[O-])NC1O
| 7.4
|
O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
| 7.4
|
[NH3+]C1(C(=O)[O-])CC1
| 7.4
|
CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(N2CCCC2=O)c1
| 7.4
|
NS(=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1
| 7.4
|
CC(C)n1nc(C#Cc2cccnc2)c2c(N)ncnc21
| 7.4
|
O=C(NC1COC(=O)C(NC(=O)c2cccc(O)c2O)COC(=O)C(NC(=O)c2cccc(O)c2O)COC1=O)c1cccc(O)c1O
| 7.4
|
COc1c(NC(=O)c2ccc(C)c(-n3cc(C(=O)NCc4ccccc4)nn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
| 7.4
|
O=C(C1CCC2C(Cl)=NC(OCc3ccc(F)cc3)C(=O)N12)N1CCCC1
| 7.4
|
CC(=O)OC(C(=O)Nc1cccc2c1C(=O)C(=O)NC2=O)c1ccccc1
| 7.4
|
CCC(CO)Nc1nc(NCc2ccccc2)[n+]2[nH]cc(C(C)C)c2n1
| 7.4
|
O=C(CN(CCO)S(=O)(=O)c1ccc(F)cc1)NO
| 7.4
|
COc1ccc2sc3c(c2c1)NCC(C[NH3+])NC3=O
| 7.4
|
O=C([O-])c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1
| 7.4
|
COc1ccc(C2(c3cccc(-c4cccnc4)c3)NC(=[NH2+])N(C)C2=O)cc1C
| 7.4
|
Cc1ccc(C(N)=O)cc1-c1nnc2ccc(CCc3ccc(F)cc3F)cn12
| 7.4
|
Nc1ncc(-c2ccc(C(=O)N3CCCC3C[NH+]3CCCC3)cc2)nc1NCc1c(Cl)cccc1Cl
| 7.4
|
CC(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccccc1)C(=O)NC1C(=O)NC(C(C)O)C(=O)NCC(=O)NC(Cc2c[nH]cn2)C(=O)NC(Cc2ccccc2)C(=O)NCC(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(Cc2ccc(O)cc2)C(=O)N2CCCC2C(=O)NC(C(N)=O)CSSC1(C)C
| 7.4
|
Cn1c(=O)n(C2CC[N+](CCC[n+]3c[nH]cc(-c4ccc(Cl)c(CNC(=O)c5ccc(F)cc5)c4)c3=O)CC2)c2cc(Cl)ccc21
| 7.4
|
CCC(CO)Nc1nc(NCc2ccccc2)c2n[nH]c(C(C)C)c2n1
| 7.4
|
N#Cc1cn(C2OC(CO)C(O)C2O)c2ncnc(N)c12
| 7.4
|
COc1cc(-c2nc(C)nc3[nH]cc(C#N)c23)c(Cl)cc1Cl
| 7.4
|
CSCCC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]cn1)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)[O-])C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)[O-])C(C)C
| 7.4
|
CC1CCOC2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
| 7.4
|
O=C([O-])c1ccc(Nc2nccc(Nc3ccccc3OC(F)(F)F)n2)cc1
| 7.4
|
O=C(Nc1cccc(Nc2ccc3c(c2)NC(=O)C3=Cc2ccc[nH]2)c1)Nc1cccc(C(F)(F)F)c1
| 7.4
|
Cc1ccc2cc1-c1cc(nc(N)n1)Sc1cccc(c1)OCCCCO2
| 7.4
|
O=C(NC1CCCS(=O)(=O)C1)c1ccc(Oc2ccc(C#CC3(O)C[NH+]4CCC3CC4)cc2)cc1
| 7.4
|
COC1CCC(c2nsc(C)c2C(=O)NC(=[NH2+])NCc2cc(Cl)c(N)c(Cl)c2)CC1
| 7.4
|
COc1cnc(COc2ccc(F)c(F)c2)cc1-c1cc2c([nH]1)CCNC2=O
| 7.4
|
COCCOc1cnc(N)nc1-c1c[nH]c2ccc(C#CC(C)(C)O)cc12
| 7.4
|
CC1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)NC(=[NH2+])OC(C(F)(F)F)C1F
| 7.4
|
NC(=[NH2+])c1ccc(Oc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)c(Oc3ccc(C(N)=[NH2+])cc3)n2)cc1
| 7.4
|
NC(=[NH2+])c1ccc(Oc2cc(C(=O)NC3CCC([NH3+])CC3)cc(Oc3ccc(C(N)=[NH2+])cc3)n2)cc1
| 7.4
|
N#CC(c1ccc(Cl)cc1)c1cccc(Cl)n1
| 7.4
|
CCCC(CC(=O)[O-])n1c(=O)n(Cc2cc(Br)cc3c2CC(=O)N3)c2ccccc21
| 7.4
|
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1
| 7.4
|
Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)[O-])c1
| 7.4
|
CN(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cc(Nc5ccc(C(=O)N6CCOCC6)cn5)c(=O)n(C)c4)c3CO)ccc2c1
| 7.4
|
CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])CCSC)C(=O)NC(C)C(=O)[O-]
| 7.4
|
O=C(Nc1nc2cc(C(F)(F)F)ccc2[nH]1)c1csc(NC(=O)c2ccccc2OC(F)(F)F)n1
| 7.4
|
CCC(C)C(NC(=O)C1CCC[NH+]1CC(O)C1Cc2ccc(cc2)OCCCC(=O)NC(CC(N)=O)C(=O)N1)C(=O)NC(C(N)=O)C(C)C
| 7.41
|
CC1CNc2c(cccc2S(=O)(=O)NC(CCCNC(N)=[NH2+])C(=O)N2CCC(C)CC2C(=O)[O-])C1
| 7.41
|
COc1ccc(O)c(C(=O)c2ccc(COC3CCC[NH2+]CC3NC(=O)c3ccncc3)cc2)c1F
| 7.41
|
CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C([NH3+])CCC(=O)[O-])C(C)C)C(O)C1CCCC1C(=O)NC(C)C(=O)[O-]
| 7.41
|
COc1cc2c(cc1OS(N)(=O)=O)CCC1C2CCC2(C)C(OS(N)(=O)=O)CCC12
| 7.41
|
NC(=[NH2+])NCCCC([NH3+])C(=O)[O-]
| 7.41
|
COc1ccc(C2SN=NC2c2cc(Cl)c(O)cc2O)cc1OC
| 7.41
|
CCS(=O)(=O)NC(Cc1c[nH]c2ccc(OCc3cccc(C(=O)[O-])c3)cc12)C(=O)NC(CCC(N)=O)C(=O)NCc1ccc(C(N)=[NH2+])cc1
| 7.41
|
COc1cc2nccc(Oc3ccc(-c4cnc(Cc5ccccc5)n(C)c4=O)cc3F)c2cc1OC
| 7.41
|
OCC1[NH2+]CC(O)C(O)C1O
| 7.41
|
CS(=O)(=O)Nc1cccc(S(=O)(=O)NC(=O)c2c(C3=CCC=NC3=O)c3cc(Cl)ccc3n2Cc2ccnc(N)c2)c1
| 7.41
|
O=C([O-])c1ccc(Nc2nccc(Nc3ccccc3)n2)cc1
| 7.41
|
C[NH+]1CCC(CNC(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)(c2nc(-c3ccccc3)cs2)CC1
| 7.41
|
Cc1cc(=O)[nH]c2cc(-c3ccc(N)cc3Cl)ccc12
| 7.41
|
CCCC(COc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1)n1c(-c2ccccc2)nc2ccccc21
| 7.41
|
O=C(NCCC[NH2+]Cc1cc(Cl)cc(Cl)c1)Nc1ccccc1O
| 7.41
|
NC(=O)c1c(N)n(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2nc3ccccc3nc12
| 7.41
|
Cc1cc(Oc2cccc(O)c2)cc(-c2ccccc2)n1
| 7.41
|
CC(=O)Nc1nc2ccc(-c3cccnc3)cc2s1
| 7.41
|
COc1ncc(-c2ccc3c(Nc4cccc(C(=O)[O-])c4)c(S(N)(=O)=O)cnc3c2)c(OC)n1
| 7.41
|
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