smiles
stringlengths 6
366
| -logKd/Ki
float64 0.4
9.3
|
|---|---|
CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])CC(=O)[O-])C(=O)N1CCCC1C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)[O-]
| 6.89
|
CCCS(=O)(=O)NC(C(=O)NC(CCSC)C(=O)NCc1ccc(C(N)=[NH2+])cc1)C(C)O
| 6.89
|
OC1COC(O)C(O)C1O
| 6.89
|
Cc1cn(CC([NH3+])C(=O)[O-])c(=O)n(Cc2ccsc2C(=O)[O-])c1=O
| 6.89
|
O=C1NS(=O)(=O)Nc2nc[nH]c21
| 6.89
|
COc1ccc(S(=O)(=O)N(CC(=O)N=O)CC(C)C)cc1
| 6.89
|
Nc1ccc(S(=O)(=O)N(Cc2ccccc2)C2C[NH2+]CC2N(Cc2ccccc2)S(=O)(=O)c2ccc(N)cc2)cc1
| 6.89
|
OC=C(O)C1OC(O)C(O)=C1O
| 6.89
|
Cc1ccc2sc(COC3=CC(O)(C(=O)[O-])CC(O)C3O)cc2c1
| 6.89
|
Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)nc2cccc(C)c2c1=O
| 6.89
|
Cc1ccc(C2(C(=O)N3CC(S(=O)(=O)c4ccccc4Cl)CC3C(=O)NC3(C=N)CC3)CC2)cc1
| 6.89
|
O=C(OC1CC2CCC(C1)[N+]2CCc1ccccc1)c1ccccc1
| 6.89
|
CC=C(C)C=CC=CC(OC)C(C)C(OC)C(C)CCc1oc2c(O)c(OC)cc(OC)c2c(=O)c1C
| 6.89
|
N#Cc1cnc(Nc2cc(NCC3CC[NH2+]CC3)ncn2)cn1
| 6.89
|
NC(=[NH2+])NC1CCC(CNC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)Cc2ccc(Cl)c(Cl)c2)CC1
| 6.89
|
CC(C=CC(=O)NO)=CC(C)C(=O)c1ccc(N(C)C)cc1
| 6.89
|
[NH3+]C(CC1(C(=O)[O-])CC2OCCCC2O1)C(=O)[O-]
| 6.89
|
O=c1[nH]cnc2c1sc1c(Cl)ccc(Cl)c12
| 6.89
|
O=C([O-])c1ccc2[nH]c(C3C(=O)Nc4c(Br)cccc43)c(NO)c2c1
| 6.89
|
O=S(=O)([O-])OC(C(O)C[S+]1CC(O)C(O)C1CO)C(O)C(O)C(O)CO
| 6.89
|
O=C(CC(Cc1ccc(-c2ccc3c(c2)OCO3)cc1)C(=O)NC1c2ccccc2CC1O)NO
| 6.89
|
CCC(NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(C)=O)C(C)O)C(=O)[O-]
| 6.89
|
COc1ccc2c(c1)C(=Cc1c[nH]cn1)C(=O)N2
| 6.89
|
COc1ccc2c(c1)C(=Cc1c[nH]cn1)C(=O)N2
| 6.89
|
O=C([O-])c1nc(Cc2c(-c3ccccc3)[nH]c3ccccc23)nc(O)c1O
| 6.89
|
Cc1cc(-c2c(Cl)cccc2OCCCC(F)(F)F)nc(N)n1
| 6.89
|
Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(O)c1ccccc1
| 6.89
|
COC(C(O)COC=O)C1OC(C(=O)[O-])CC(NC(N)=[NH2+])C1NC(C)=O
| 6.89
|
COCCCOc1ccccc1N1CC[N+](CC([NH3+])C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)CC1=O
| 6.89
|
O=c1[nH]ccc2oc(-c3ccncc3)cc12
| 6.89
|
O=c1[nH]cc(-c2ccc(O)cc2)c2sc(-c3ccncc3)cc12
| 6.89
|
Cc1nc2ccc(NC(=O)CCNC(=O)NCCOc3ccc(CC(C(=O)[O-])C(=O)[O-])cc3)cc2s1
| 6.89
|
O=C([O-])C(=O)CC(=O)C1(Cc2ccc(Cl)cc2)CCCN(S(=O)(=O)Cc2ccccc2)C1
| 6.89
|
COc1ccccc1NC(=O)N1CCCc2ccccc21
| 6.89
|
CC=CCCCC(C(=O)N1CCCC1C(=O)OC)N(C)C(=O)C(C)NC(=O)C(CC(C)C)NC(=O)CC(O)C(Cc1ccccc1)NC(=O)c1cc(NS(C)(=O)=O)cc(C(=O)NC(C)c2ccccc2)c1
| 6.89
|
NC(=O)CCC([NH3+])C(=O)[O-]
| 6.89
|
CCC(CC)OC1CC(C(=O)[O-])=CC(n2cc(C(C)(C)O)nn2)C1NC(C)=O
| 6.89
|
Cc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
| 6.89
|
CC(O)(c1cnc(-c2ccc(S(=O)(=O)c3ccc(N)nc3)s2)c(Cl)c1)C(F)(F)F
| 6.89
|
NC(=[NH2+])c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CC[NH2+]CC2)c1
| 6.9
|
CCC(=O)Nc1ccc2ncnc(Nc3ccccc3)c2c1
| 6.9
|
O=C1NCCc2[nH]c(-c3ccnc(-c4ccccc4F)c3)cc21
| 6.9
|
Nc1ncc(C(=O)N(Cc2ccccc2)Cc2ccccc2)o1
| 6.9
|
CC(C)(C)C(O)C(=O)NS(=O)(=O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
| 6.9
|
O=C(Nc1ccccc1C(=O)[O-])c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
| 6.9
|
[NH3+]C(CC1(C(=O)[O-])CC2OCCCC2O1)C(=O)[O-]
| 6.9
|
CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)[O-]
| 6.9
|
CC1CCCN1c1cccc(Nc2cc(-c3ccccc3)nn3ccnc23)n1
| 6.9
|
CCc1ccccc1NC(=O)CSc1nc2cccnc2[nH]1
| 6.9
|
CC(=O)NC(BO)Cc1cccc2ccccc12
| 6.9
|
CC(c1nc(-c2ccc(S(C)(=O)=O)cc2)no1)C([NH3+])C(=O)n1cccc1
| 6.91
|
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCC[NH+]1CCOCC1
| 6.91
|
COC(c1ccccc1)C1NC(=O)C(C)NC(=O)C(CC(C)CO)N(C)C(=O)C(C(O)c2cn(C(C)(C)C(C)O)c3ccccc23)NC(=O)C(C(C)C=C(C)C)NC(=O)C(CC(C)C)N(C)C(=O)C(C(C)C)NC1=O
| 6.91
|
CNc1nc(C)c(-c2nc(Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)ncc2C#N)s1
| 6.91
|
[NH3+]C1CCC(Nc2nc3c(c(Nc4cccc(C(F)(F)F)c4)n2)C(=O)N=CC3)CC1
| 6.91
|
CC(=O)NC(CC1CCCCC1)C(O)CC(C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)C(C)C
| 6.92
|
CC(C)CC(NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])Cc1c[nH]cn1)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CC(=O)[O-])C(=O)O
| 6.92
|
CC(c1ccccc1)C(CC(O)C[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1C(=O)NC(C)(C)C)C(=O)NC1c2ccccc2CC1O
| 6.92
|
CC(C)COc1cccc(-c2nc3cc(C(N)=[NH2+])ccc3[nH]2)c1O
| 6.92
|
CC(C)COc1cccc(-c2nc3cc(C(N)=[NH2+])ccc3[nH]2)c1O
| 6.92
|
CC(=O)NC(Cc1ccc(C(=O)[O-])c(CO)c1)C(=O)NC1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O
| 6.92
|
COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)[O-])c2ccccc2C(=O)[O-])cc1)NC(=O)[O-]
| 6.92
|
O=C([O-])CCCCC1SCC2NC(=O)NC21
| 6.92
|
O=C(Nc1ccc(I)cc1)NC1CCCCC1
| 6.92
|
CC1(C(=O)[O-])OCC(OC(=O)N2CCN(C(=O)OC3COC(C)(C(=O)[O-])OC3)CC2)CO1
| 6.92
|
Cc1ccccc1S(=O)(=O)Nc1cc(-c2ccc(C#N)cc2)sc1C(=O)[O-]
| 6.92
|
CC(C=CC=C(C)CCC1=C(C)CCCC1(C)C)=CC(=O)[O-]
| 6.92
|
CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=O
| 6.92
|
CC(=O)C1=C(O)N2C(C1=O)C1c3c[nH]c4cccc(c34)CC1C2(C)C
| 6.92
|
CC(=O)C1=C(O)N2C(C1=O)C1c3c[nH]c4cccc(c34)CC1C2(C)C
| 6.92
|
COC(=O)NC(C(=O)NN(Cc1ccc(Br)cc1)C(=O)CCC(O)(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O)C(C)(C)C
| 6.92
|
CNS(=O)(=O)c1ccc(-c2ccc(C=C3SC(=N)NC3=O)o2)cc1
| 6.92
|
CC(C)(C)C(NC(=O)OC1CCCC1)C(=O)N1CC(Oc2nccc3ccccc23)CC1C(=O)NC(CCO)B(O)O
| 6.92
|
CN(C)c1nnc(CS(N)(=O)=O)s1
| 6.92
|
CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])CO)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)O)C(C)C
| 6.92
|
Oc1ccc(Cc2nnc3ccc(-c4ccccc4)nn23)cc1
| 6.92
|
O=C(Nc1cccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1)c1ccco1
| 6.92
|
c1cnn2ncc(-c3ccnc(NC4CC4)n3)c2c1
| 6.92
|
N=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1F
| 6.92
|
O=Cc1c[nH]c2c1ccc1c3ccccc3[nH]c12
| 6.92
|
CCC(C)C(NC(=O)C(NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCC[NH3+])NC(=O)C(CO)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CCCC[NH3+])NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCCC[NH3+])C(C)CC)C(C)C)C(C)C)C(=O)[O-]
| 6.92
|
NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)CCc1cc(-c2ccccc2)no1
| 6.92
|
CCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
| 6.92
|
CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2C[NH+](Cc3ccccc3)CC[NH2+]2)c1
| 6.92
|
[NH3+]C1CCC(Nc2cncc(-c3ccc4oc(C(=O)[O-])cc4c3)n2)CC1
| 6.92
|
CC(C)c1ccc(N=Nc2ccc(O)cc2)cc1
| 6.92
|
CC(C)CC(NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C(C)NC(=O)C(NC(=O)C1C=CCN1C(=O)CNC(=O)C(C)[NH3+])C(C)O)C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(N)=O)C(=O)[O-])C(C)O
| 6.92
|
CC(C)C(=O)C(=O)[O-]
| 6.92
|
CCCCCCCCCCCCCCCCCC(=O)[O-]
| 6.92
|
CC1OC(=O)C(c2ccc(F)cc2)=C1c1ccc2c(c1)NC(=O)CO2
| 6.92
|
N#Cc1ccc(-c2ccc(OCC(=O)[O-])cc2C[NH+]2CCN(c3ccccn3)CC2)cc1
| 6.92
|
Nc1nc(-c2ccccc2)cn1NC(=O)Nc1ccccc1F
| 6.92
|
Cc1cn(C2CCC[N+](Cc3ccc(C(=O)[O-])c(Oc4cccc(C(F)(F)F)c4)c3)C2)c(=O)[nH]c1=O
| 6.92
|
Cn1cnc2nc(N)[nH]c(=O)c21
| 6.92
|
CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C=O)CCC(=O)N(C)C
| 6.92
|
N#CC(Cc1cccc(C(=O)c2c[nH]c3ncccc23)c1)C(N)=O
| 6.92
|
COc1ccc2cc(C(C)C(=O)[O-])ccc2c1
| 6.92
|
CCC(C)C(NC(=O)C(CO)NC(C)=O)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)CC)C(C)O
| 6.92
|
O=C([O-])c1sc(-c2ccccc2)cc1N1C(=O)CCC1C1CCCCC1
| 6.92
|
Cc1[nH]c2ccccc2c1CC(=O)NC(Cc1ccccc1)C(=O)N(C)c1ccccc1
| 6.92
|
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