smiles
stringlengths 6
366
| -logKd/Ki
float64 0.4
9.3
|
|---|---|
Cc1ncccc1-c1nc2c(Cl)cccc2cc1C(C)Nc1ncnc2nc[nH]c12
| 6.92
|
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)N1CCCC1C(=O)NC(CC(C)C)C(=O)[O-])C(C)O
| 6.93
|
NS(=O)(=O)c1cccc(F)c1
| 6.93
|
CNC(=O)c1cccc(C)c1Nc1nc(N2CCN(c3ccccc3Cl)CC2)nc(N2CSCC2C(=O)NC)n1
| 6.93
|
COc1cc(N2CCC([NH+]3CC[NH+](C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
| 6.93
|
CC(C)CC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CO)NC(=O)C[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-])C(C)C
| 6.94
|
CCS(=O)(=O)Nc1cccc(Cc2nn(C(C)C)c3ncnc(N)c23)c1
| 6.94
|
CN(C)c1cc(-c2ccncc2)c(-c2ccc3ccccc3c2)nn1
| 6.94
|
O=c1cc(-c2ccc(-c3nnn[nH]3)cc2)oc2ccccc12
| 6.94
|
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cccc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc([N+](=O)[O-])c1
| 6.94
|
NS(=O)(=O)c1ccc(OCCC[NH+]2CCC(C(O)(c3ccccn3)C3CCCC3)CC2)cc1
| 6.94
|
NC(=[NH2+])NCCCC(NC(=O)C[NH3+])C(=O)NCC(=O)NC(CC(=O)[O-])C(=O)NC(CO)C(=O)N1CCCC1C(=O)[O-]
| 6.94
|
COc1ccc(OC)c(C=Cc2cnc3nc(N)nc(N)c3c2C)c1
| 6.95
|
CC(C)C(NC(=O)C(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)c1ncc[nH]1
| 6.95
|
CCCC(CCC)S(=O)(=O)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cccc(OC)c1
| 6.95
|
CCCCCc1ccc(C(=O)N(Cc2ccc(N(C)c3ccncc3)cc2)C2CC[NH+](CCC(C)C)CC2)cc1
| 6.95
|
CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(C=Cc2cccc(C(=O)[O-])c2)c(Cl)c1
| 6.95
|
C=C1CC23C=CC(=O)C(C)(CCC(=O)NC4C(=O)CC=C(C(=O)[O-])C4=O)C2CC1CC3
| 6.95
|
CC(C)CC(NC(=O)C(C)[NH2+]C(O)CCC(=O)[O-])C(=O)N1CCCC1C(=O)NC(C)C(=O)Nc1ccc([N+](=O)[O-])cc1
| 6.95
|
CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
| 6.95
|
Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3cnc4c(N)ncnc43)cc2)cc1
| 6.95
|
CNc1nc2cc3c(=O)[nH]c(=[NH2+])[nH]c3cc2[nH]1
| 6.95
|
CC(=O)Nc1ccc2c(S(=O)(=O)[O-])cccc2c1S(=O)(=O)[O-]
| 6.96
|
[NH3+]C(CCCC[B-](O)(O)O)C(=O)[O-]
| 6.96
|
CC(C)COc1cccc(-c2nc3cc(F)c(C(N)=[NH2+])cc3[nH]2)c1O
| 6.96
|
CC(C)CC(NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)[O-]
| 6.96
|
Nc1nc2[nH]cc(CCc3ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc3)c2c(=O)[nH]1
| 6.96
|
OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O
| 6.96
|
CCOC(=O)CON=C(c1ccccn1)C1(c2ccc3c(c2)nc(CNc2ccc(C(N)=[NH2+])cc2)n3C)CC1
| 6.96
|
CC(C)SCCC([NH3+])C(O)C(=O)NNC(=O)c1cccc(Cl)c1
| 6.96
|
CC12CCC3C(CCC4CC(O)CCC43C)C1CCC2=O
| 6.96
|
Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2cccc(O)c2C)CSC1(C)C
| 6.96
|
O=C1CC(c2ccc(CC(NC(=O)C(F)(F)F)c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)S(=O)(=O)N1
| 6.96
|
CC1=C(C(=O)c2ccccc2)C(c2cccc(O)c2)NC(=S)N1C
| 6.96
|
[NH3+]C(COc1cncc(-c2cc3c[nH]nc3cn2)c1)Cc1c[nH]c2ccccc12
| 6.96
|
CCN=C1OCC2C(O)C(O)C(O)C(O)N12
| 6.96
|
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(N)(=O)=O)sc3OCC)nc12
| 6.96
|
Nc1cc(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)ccn1
| 6.96
|
CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C([NH3+])CCC(=O)[O-])C(C)O)C(=O)NC(CO)C(=O)[O-]
| 6.96
|
CCOC(=O)C1=C(O)N(O)c2ncccc2C1O
| 6.96
|
CCC(CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1
| 6.96
|
CC(C)(C)c1cc(C(=O)N2CCS(=O)(=O)CC2)c(NC(=O)Nc2ccc3ccccc3c2)s1
| 6.96
|
CCCCSc1nc(N)c2ncn(C3OC(CO)C(O)C3O)c2n1
| 6.96
|
Cc1c2c(n3c1CCC[NH2+]CC(C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
| 6.96
|
CC(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)C
| 6.96
|
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc(N)c(Br)c2)c1F
| 6.96
|
CN(c1ccc(Cl)cc1)C1C=CN(Cc2ccc(CCCCc3ccc(Cn4ccc(=[N+](C)C)cc4)cc3)cc2)C=C1
| 6.96
|
[NH2+]=C1NC(=O)C2C(=O)C(CC(=O)[O-])=NN=C2N1
| 6.96
|
NC(=[NH2+])NCC1Cc2ccccc2C1NC(=O)C(=O)Nc1ccc(Cl)c(F)c1
| 6.96
|
[NH2+]=C1NC2(CO1)c1cc(-c3cncc(Cl)c3)ccc1OC1COCCC12
| 6.96
|
Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
| 6.96
|
CNC(=O)C(NC(=O)C(CC(C)C)C(O)C(=O)NO)C(C)(C)C
| 6.97
|
CN(C(=O)c1cc2c(s1)-c1ccccc1OC2)c1ccccc1Cl
| 6.97
|
CC(=O)OC1C(COS(N)(=O)=O)OC(O)C(O)C1O
| 6.97
|
O=C(CCc1ccccc1)N(Cc1nc2ccccc2c(=O)[nH]1)Cc1cccs1
| 6.97
|
COCCN1CCCCC(NC(=O)C(CC(C)C)C(CCCO)C(=O)NO)C1=O
| 6.98
|
[NH3+]C(Cn1cc(I)c(=O)[nH]c1=O)C(=O)[O-]
| 6.98
|
Cc1ccc2c(c1C)CN(C(=O)N(C)C)CC2c1cccc(O)c1
| 6.98
|
Nc1nc2ncc(CO)nc2c(=O)[nH]1
| 6.98
|
CCC(=O)OC1C(=O)OC(COS(N)(=O)=O)C(OC(=O)CC)C1OC(=O)CC
| 6.98
|
COc1ccc(C#CCOC2OC(CO)C(O)C(O)C2O)cc1
| 6.98
|
COc1ccc(C#CCOC2OC(CO)C(O)C(O)C2O)cc1
| 6.98
|
CC[NH+]1CC[NH+](Cc2ccc(C(=O)Nc3ccc(C)c(Oc4ccc5c(c4)CC(=O)N5)c3)cc2C(F)(F)F)CC1
| 6.98
|
O=C(NC(CCCCNC(=O)c1ccc(I)cc1)C(=O)[O-])NC(Cc1ccncc1)C(=O)[O-]
| 6.98
|
NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
| 6.99
|
CCC(C)C(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(C(=O)NC(C(=O)NC(C)C(=O)NCC(=O)NC(C(=O)NC(C)C(=O)NCC(=O)NC(CC(C)C)C(=O)[O-])C(C)C)C(C)CC)C(C)O)C(C)O
| 6.99
|
CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C(O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(C)NC(=O)OCc1ccccc1)C(C)C)C(C)C
| 6.99
|
CCCCCCC(O)C(CCCCCC)C(=O)[O-]
| 6.99
|
CC(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(Cc1ccccc1)C(N)=O
| 6.99
|
O=C([O-])CCCCC1SCC2NC(=O)NC21
| 6.99
|
CC(NC(=O)C(CS)NC(=O)C[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)NC(CCC(=O)[O-])C(=O)NCC(=O)[O-]
| 6.99
|
COc1ccc(NC(=S)NCCCn2ccnc2)cc1OC
| 6.99
|
COc1ccc(NC(S)=NCCCn2ccnc2)cc1OC
| 6.99
|
CC1(C)COC(=O)CCCCCCCCCCCOC(=O)C2CCCCN2C(=O)C1=O
| 7
|
CCC1CCN(C(=O)C(CCCNC(N)=[NH2+])NS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
| 7
|
NC(=[NH2+])c1cc2cc(-c3cccc(-c4ccccc4)c3O)[nH]c2cc1Cl
| 7
|
Cc1ccc(NC(=O)c2ccc(C[NH+]3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
| 7
|
CC(C)CC(NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])Cc1c[nH]cn1)C(=O)NC(CC(=O)[O-])C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)[O-]
| 7
|
CC(C)CC(NC(=O)C([NH3+])CCC(N)=O)C(=O)NC(CC(=O)[O-])C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)[O-]
| 7
|
COc1cc(C(=O)NC(Cc2ccccc2)C(O)CN(CCc2ccc3c(c2)OCO3)C(=O)CCN2C(=O)c3ccccc3C2=O)cc(OC)c1OCc1ccccc1
| 7
|
O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
| 7
|
CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)[O-]
| 7
|
O=NC1=c2ccccc2=NC1=C1C(=O)Nc2ccccc21
| 7
|
CC(=O)c1ccc(C)cc1NC(C(N)=O)c1c(Cl)cccc1Cl
| 7
|
CCC(C)C(NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(C)NC(=O)C([NH3+])CO)C(C)C)C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)O
| 7
|
O=C([O-])C(=Cc1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1
| 7
|
OCC1OC(OC2C(OC3C(OC4C(O)C(O)OC(CO)C4O)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O
| 7
|
OCC1OC(OC2C(OCC3OC(O)C(O)C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O
| 7
|
CN1CCn2c1nc1c(Br)c(Br)c(Br)c(Br)c12
| 7
|
C=C(C)C1CCC2(C)OC2C1
| 7
|
NC(=O)C1Cc2ccccc2CN1C(=O)CC([NH3+])Cc1ccccc1F
| 7
|
Cc1ccc(C(=O)N(CCC[NH3+])C(c2nn3ccc(Cl)c3c(=O)n2Cc2ccccc2)C2CC2)cc1
| 7
|
O=C(NO)C(O)C(O)CO
| 7
|
O=C([O-])Cc1cn2c(n1)C(O)C(O)C(O)C2CO
| 7
|
Cc1c(Br)c(=O)oc2c(Br)c(O)ccc12
| 7
|
Brc1cnn2c(NCc3cncnc3)cc(-c3ccccc3)cc12
| 7
|
Brc1cnc2c(NCc3cncnc3)cc(-c3ccccc3)cn12
| 7
|
CC(C)C(=O)c1ccc(OCc2ccc(-c3ccc(S(=O)(=O)NC(C(=O)[O-])C(C)C)cc3)cc2)cc1
| 7
|
O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c3nc(-c4ccccc4)c[nH]3)cc2)S(=O)(=O)N1
| 7
|
CC(C)CC(NC(=O)C(NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)C(=O)NC(CCC(=O)C1CC1)CC1CCNC1=O
| 7
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.