smiles
stringlengths 6
366
| -logKd/Ki
float64 0.4
9.3
|
|---|---|
CCCCN(Cc1cc(Cl)c(OC)c(OC)c1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
| 6.78
|
Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ncnc4ccc(N)cc34)c2)cc1
| 6.78
|
[NH3+]C(CNc1ncc(-c2ccc3c(c2)CC(=O)N3)s1)Cc1ccc(C(F)(F)F)cc1
| 6.78
|
C=C(C)C(O)C(CC(C)C)NC(=O)C(CCC(=O)N(C)C)NC(=O)C(NC(=O)CCCCC)C(C)C
| 6.78
|
CCN1CCN(C(=O)NC(C(=O)NC(C=O)C2[NH2+]C(C(=O)[O-])C(C)(C)S2)c2ccccc2)C(=O)C1=O
| 6.78
|
[NH3+]C(CO)C(=O)[O-]
| 6.79
|
CC(C)(C)OC(=O)NC1CCCCCC=CC2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(OC(=O)n3cc4cccc(F)c4c3)CN2C1=O
| 6.79
|
CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
| 6.79
|
COC(=O)c1ccc(-c2cc(=O)c3ccccc3o2)cc1
| 6.79
|
Cc1cnc(Nc2ccc(OCC[NH+]3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
| 6.79
|
Fc1ccc(-c2ncn(CC3CC3)c2-c2ccncc2)cc1
| 6.8
|
O=C([O-])CCCC(=O)Nc1ccc(C=Cc2ccccc2)cc1
| 6.8
|
COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F
| 6.8
|
CC(C=CC=C(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)=CC(=O)[O-]
| 6.8
|
CCCC(=O)NC(C)C(=O)NC(C(=O)NC1C(=O)NC(CC(C)C)C(=O)NC2CCC(O)N(C2=O)C(C(C)O)C(=O)NC(Cc2ccc(O)c(Cl)c2)C(=O)NC(C(C)C)C(=O)OC1C)C(C)O
| 6.8
|
C=C(C)C1C[NH2+]C(C(=O)[O-])C1CC(=O)[O-]
| 6.8
|
COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2)c(OC(C)C)c1
| 6.8
|
CCCCc1c(-c2ccc(O)cc2)[nH]c2nccnc12
| 6.8
|
CCOC(=O)c1c(C)nn(-c2ccc(N)cc2)c1C
| 6.8
|
OC[NH+](O)CCCc1ccccc1
| 6.8
|
Cc1cc(C2C(=O)Nc3ccc(Cl)cc3C2c2ccccc2)on1
| 6.8
|
Oc1ccccc1-c1nc(NC2CC[NH2+]C2)c2ccccc2n1
| 6.8
|
CC(Oc1cc(-n2cnc3ccc(OC4CC[N+](C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
| 6.8
|
N=CC1(NC(=O)C2CC(S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(Cl)s3)CC2)CC1
| 6.8
|
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F
| 6.8
|
NC(=[NH2+])NCCCC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)NC(CS)C(=O)O
| 6.8
|
C[NH+]1CC[NH+](C2CC(c3nc(-c4ccc5ccc(-c6ccccc6)nc5c4)c4c(N)nccn34)C2)CC1
| 6.8
|
c1ccc(CNc2ccc(OCC3CCC[NH2+]3)cc2)cc1
| 6.8
|
C=CC[NH+]1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1
| 6.8
|
O=C([O-])C(Cc1ccccc1)CC(O)(O)C[N+](=O)[O-]
| 6.8
|
CCCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(C)CC2OC)C(O)C(=O)N2CCCCC2C(=O)OC(C(C)=CC2CCC(O)C(OC)C2)C(C)C(O)CC1O
| 6.8
|
Nc1nccc(Nc2cc(-c3cc4ccccc4o3)c3[nH]ncc3c2)n1
| 6.8
|
OCC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
| 6.8
|
CCNc1cc(-c2ccc3c(N)[nH]nc3c2)nc(N)n1
| 6.8
|
CC([NH3+])C(=O)NC1CSCc2cc3cc(c2)CSCC(NC(=O)C(CC(=O)[O-])NC(=O)C(C(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC1=O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)NC(CO)C(=O)NC(C)C(=O)NC(C(=O)[O-])CSC3
| 6.8
|
[NH3+]C(Cn1c(=O)n(Cc2ccsc2C(=O)[O-])c(=O)c2cscc21)C(=O)[O-]
| 6.8
|
Cc1ccc(CNC(=O)C(CCc2ccccc2)NC(=O)C(Cc2nc(C(C)(C)C)no2)NC(=O)c2cc(C)on2)cc1
| 6.8
|
COc1ccc(Br)cc1CC1SC(=O)N(Cc2ccc(C)cc2)C1=O
| 6.8
|
C[S+](O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
| 6.8
|
CCC(C)C(NC(=O)C(CCCC[NH3+])NC(=O)C1CCCN1C(=O)C(CCC(=O)[O-])NC(=O)C(CO)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C(CS)NC(=O)C[NH3+])C(=O)NC(CC(C)C)C(=O)NC(C(=O)[O-])C(C)O
| 6.8
|
CSCCC(NC(=O)CNC(=O)C([NH3+])C(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NCC(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)[O-])C(C)O)C(C)O
| 6.8
|
O=c1[nH]cc(Br)c2sc(-c3ccncc3)cc12
| 6.8
|
O=S(=O)([O-])OC1C(OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C1OS(=O)(=O)[O-]
| 6.8
|
CCC(C)C(NC(=O)C([NH2+]CC(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC[NH2+]1)C(C)C)C(=O)NC(Cc1cnc[nH]1)C(N)=O
| 6.8
|
Cc1ccc(O)cc1N1C(O)=C2CCCCC2c2c(N)ncnc21
| 6.8
|
Cc1ccc(S(=O)(=O)Nc2cc(Oc3ccccc3)ccc2C(=O)[O-])cc1
| 6.8
|
O=C(NC1(c2ccc(F)cc2)CC1)c1ccc2nc(NC3CCC(O)CC3)c3nccn3c2c1
| 6.8
|
CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(OC3(C(=O)[O-])CC(O)C(NC(C)=O)C(C(O)C(O)CO)O3)C2O)C1O
| 6.8
|
CC(=O)OCC1OC(OCCCOc2cccc(OCc3cc(-c4ccc(Cl)s4)on3)c2NC(=O)C2CC[NH+](C(C)C)CC2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
| 6.8
|
CCCCNC(=O)C(NC(=O)C(C)CC(O)C1CSCC=CCSCC(NC(=O)OC(C)(C)C)C(=O)NC(C)C(=O)N1)C(C)C
| 6.81
|
CC(C(=O)N1CCOCC1)N1CCC(NS(=O)(=O)CCc2ccc(Cl)s2)C1=O
| 6.81
|
NC(=[NH2+])NC=CCC(NC(=O)C(CSCc1ccccc1)NC(=O)Cc1ccc(C2C=CCCC2)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCCc1ccccc1
| 6.81
|
COc1cc2nc(NCCC[N+](C)C)nc(NC3CC[N+](Cc4ccccc4)CC3)c2cc1OC
| 6.81
|
Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
| 6.81
|
CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)[O-]
| 6.81
|
C[NH2+]CCC=C1c2ccccc2CCc2ccccc21
| 6.81
|
Cc1c(CC(N)=O)c2cc(OCCCC(=O)[O-])ccc2n1Cc1ccccc1
| 6.82
|
OC1COC(O)C(O)C1O
| 6.82
|
OC1COC(OC2Cn3ccnc3C(O)C2O)C(O)C1O
| 6.82
|
Cc1onc(-c2ccccc2Cl)c1C(=O)NCB(O)O
| 6.82
|
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-]
| 6.82
|
[NH3+]CCCCC([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)[O-]
| 6.82
|
COc1cc(C)c(S(=O)(=O)NC(CC(=O)[O-])C(=O)NC(Cc2ccc(C(N)=[NH2+])cc2)C(=O)N2CCCCC2)c(C)c1C
| 6.82
|
O=C([O-])Cc1cccc2ccccc12
| 6.82
|
CC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)C([NH3+])C(C)O)C(C)O)C(=O)[O-]
| 6.82
|
Oc1ccc2cc(Oc3ccc(Cl)cc3O)ccc2c1
| 6.82
|
NC(=[NH2+])c1ccc2[nH]c(-c3cc(CC[NH3+])cc(-c4ccccc4)c3O)nc2c1
| 6.82
|
NC(=[NH2+])c1ccc2[nH]c(-c3cc(CC[NH3+])cc(-c4ccccc4)c3O)nc2c1
| 6.82
|
O=C1c2ccccc2-c2n[nH]c3cccc1c23
| 6.82
|
[NH3+]C(Cn1oc(=O)[nH]c1=O)C(=O)[O-]
| 6.82
|
CCCCOC1OC(CO)C(O)C(O)C1O
| 6.82
|
CCCCOC1OC(CO)C(O)C(O)C1O
| 6.82
|
CC1(C)CCCN(c2ccc(O)c(C(=O)c3ccc(C(=O)NC4CCC[NH2+]CC4NC(=O)c4ccncc4)cc3)c2)C1
| 6.82
|
CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)[O-])c2)ccc2c(C(F)(F)F)noc12
| 6.82
|
CC(=O)c1ccc(-c2cc(NS(=O)(=O)c3ccc(C)cc3C)c(C(=O)[O-])s2)s1
| 6.82
|
O=c1[nH]ccc2c(S(=O)(=O)N3CCC[NH2+]CC3)cccc12
| 6.82
|
CC([NH3+])C1CCC(C(=O)Nc2ccncc2)CC1
| 6.82
|
O=C(C=Cc1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1
| 6.82
|
CC(C)CC(NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)N1CCCC1C(=O)[O-]
| 6.82
|
O=c1[nH]c2c(Br)c(Br)c(Br)c(Br)c2[nH]1
| 6.82
|
Cc1c(O)cccc1C(=O)NC(CSc1ccccc1)C(O)C[NH+]1CC2CCCCC2CC1C(=O)NC(C)(C)C
| 6.82
|
CC(C)(C)NS(=O)(=O)c1ccc(C2C[NH2+]C3CCCC([NH2+]C4CCCC[NH2+]4)C3C2)cc1
| 6.82
|
O=C([O-])C(Cc1ccccc1)C[N+](=O)[O-]
| 6.82
|
Nc1ncc2cc(-c3ccccc3)c(N3CCCC3)nc2n1
| 6.82
|
CC(=S)NC1C(OC2C(CO)OC(OC3C(CO)OC4SC(C)=NC4C3O)C(NC(C)=S)C2O)OC(CO)C(O)C1O
| 6.82
|
C[NH+](C)CCOc1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1
| 6.82
|
CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1[NH2+]C1C=C(CO)C(O)C(O)C1O
| 6.82
|
Cc1nc(-c2ccccc2Nc2ncnc3[nH]ccc23)n[nH]1
| 6.82
|
CC(C)CC(NC(=O)C([NH3+])Cc1ccc(O)cc1)C(=O)NC(C)C(=O)[O-]
| 6.82
|
C[S+](O)C1C([NH3+])C(O)C(O)C1O
| 6.82
|
O=C([O-])c1ccccc1Nc1cc(Cl)c(OCCCCCCCOc2c(Cl)cc(Nc3ccccc3C(=O)[O-])cc2Cl)c(Cl)c1
| 6.82
|
CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)[O-]
| 6.82
|
CC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)n4cccc4)c3)nn2CC(O)C[N+]2CCC(C(C)(C)O)CC2)C1
| 6.82
|
COc1ncnc(NCCc2ccc(S(N)(=O)=O)cc2)c1[N+](=O)[O-]
| 6.82
|
CC(C)CC([NH3+])C(=O)NC(CO)C(=O)NC(CS)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-]
| 6.82
|
CC(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc21
| 6.82
|
CCCN1C(=O)OCC1Cc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)C)c3)C2O)ccc1O
| 6.82
|
NS(=O)(=O)c1ccco1
| 6.82
|
Cc1cc(C)nc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)n1
| 6.82
|
COC(=O)C(CS)NC(=O)C(CO)NC(=O)C([NH3+])CO
| 6.82
|
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