smiles
stringlengths 6
366
| -logKd/Ki
float64 0.4
9.3
|
|---|---|
Cc1c(N)nc(C(CC(N)=O)[NH2+]CC([NH3+])C(N)=O)nc1C(=O)NC(C(=O)NC(C)C(O)C(C)C(=O)NC(C(=O)NCCc1nc(-c2nc(C(=O)NCCC[S+](C)C)cs2)cs1)C(C)O)C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)c1cnc[nH]1
| 6.2
|
NC(=[NH2+])c1ccc2cc(C(=O)Nc3ccccc3)ccc2c1
| 6.2
|
COc1ccc2ccc(C(N)=[NH2+])cc2c1C1C[NH2+]N(S(C)(=O)=O)C1
| 6.2
|
CC(C)c1c(OC2CCCCC2)c2cc(Cl)ccc2[nH]c1=O
| 6.2
|
O=C(Nc1ccc2[nH]cc(CCc3ccncc3)c2c1)c1cc(F)cc(N2CCOCC2)c1
| 6.2
|
Cn1c(=O)c2c(nc(N3CC[NH2+]CC3)n2Cc2ccccc2)n(C)c1=O
| 6.2
|
CCCCn1c(=O)n(Cc2ccccc2F)c(=O)c2nc(Cc3ccc(NS(=O)(=O)c4cn(C)cn4)cc3)[nH]c21
| 6.2
|
Oc1ccccc1S
| 6.2
|
OCC1OC2(CC(c3ccc4ccccc4c3)=NO2)C(O)C(O)C1O
| 6.2
|
CCc1nn(CCO)c(CC)c1Oc1cc(C#N)cc(C#N)c1
| 6.2
|
Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(COc3cccnc3)[nH]n2)cc1
| 6.2
|
Cc1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3cccc4cn[nH]c34)CC1)O2
| 6.2
|
CSCCC(NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(N)=O
| 6.2
|
Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
| 6.2
|
OCC1C[NH2+]CC(OC2OC(CO)C(O)C(O)C2O)C1O
| 6.2
|
COc1ccc(C2(c3cccc(-c4cncnc4)c3)NC(=[NH2+])c3nc(C)sc32)cc1
| 6.2
|
COc1nc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(-c3ccccc3OC(F)(F)F)c12
| 6.2
|
Cc1nc2ccc(Br)cc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)[O-]
| 6.2
|
CC(C)CC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(CCC(=O)[O-])NC(=O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(=O)[O-])NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)O)C(=O)[O-]
| 6.2
|
COc1ccc(C(=O)Nc2ccc(Oc3ccc(N(C(=O)C4CCC(C)CC4)C(C)C)c(C(=O)[O-])c3)cc2)cc1
| 6.2
|
C=C(c1ccc(C(=O)[O-])cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
| 6.2
|
NC(=[NH2+])c1ccc(CC(O)C(=O)[O-])cc1
| 6.21
|
[NH3+]CCCCC([NH3+])C(=O)NC(CC1CCCCC1)C(=O)NC(CCCC[NH3+])C(=O)[O-]
| 6.21
|
O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl
| 6.21
|
N=C1NC(=O)C(=Cc2ccc(-c3ccc(S(N)(=O)=O)c(C(F)(F)F)c3)o2)S1
| 6.21
|
Nc1cc(C(=O)NC2c3ccccc3-c3c(-c4nc5ccncc5[nH]4)cccc32)ccn1
| 6.21
|
O=C1NC(=O)c2ccc(Br)cc2C1=CNc1ccc(C[NH+]2CCCC2)cc1
| 6.21
|
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)CC(O)C1O)C(O)CCCCCCCCCCCCCCC
| 6.21
|
CCCCC(C[NH2+]C(CCCC)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)NC(=O)C(NC(=O)C(NC(C)=O)C(C)O)C(C)CC
| 6.21
|
CNC(=O)C(NC(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)o1)C1CCCCC1
| 6.21
|
COc1cc(O)c2c(c1C(=O)NCc1cccc3ccccc13)OC1=CC(O)=C(C(C)=O)C(=O)C12C
| 6.21
|
C[NH2+]CCCCC(NC(=O)C(CO)NC(=O)C(CCCC[NH3+])NC(=O)C(CO)NC(C)=O)C(=O)NC(CC(=O)[O-])C(=O)NC(CCC[NH3+])C(=O)NC(C)C(=O)[O-]
| 6.21
|
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
| 6.21
|
COC(C(=O)NCC(N)=O)C(O)C(O)C(O)C=CC(C)(C)C
| 6.21
|
CC(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)[O-]
| 6.21
|
OCC1C[NH2+]CC(O)C1OC1OC(CO)C(O)C(O)C1O
| 6.21
|
CCC1CC1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OC1CC1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1C=C1
| 6.21
|
c1ccc2c3c([nH]c2c1)-c1[nH]ncc1CCC3
| 6.21
|
Cc1cc(C(=O)NS(=O)(=O)c2ccc(NC(CC[NH+](C)C)CSc3ccccc3)c([N+](=O)[O-])c2)ccc1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)[O-])nn12
| 6.21
|
C[N+](C)(CCF)CCCC(=O)[O-]
| 6.21
|
C[N+](C)=c1ccn(Cc2ccc(-c3ccccc3)cc2)cc1
| 6.21
|
O=C1c2c(nnn2Cc2ccc3ncccc3c2)CCN1c1ccccc1
| 6.21
|
Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccncc2)cc1
| 6.21
|
O=c1cc(-c2cccc(O)c2)oc2cc(O)ccc12
| 6.21
|
CCC(C)C([NH3+])C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)NCC(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(CCC(N)=O)C(=O)[O-])C(C)O)C(C)CC)C(C)O
| 6.21
|
CCCc1cscc1CC(NC1=NC(C)(C)Cc2cc(Cl)ccc21)C(=O)[O-]
| 6.21
|
CCC(CO)N1C(=O)C(CC(=O)[O-])OC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1
| 6.21
|
CC(C)CC(NC(=O)C([NH3+])CO)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C[NH2+]C(Cc1ccc(O)cc1)C(=O)NC(C(=O)N1CCCC1C(=O)[O-])C(C)O)Cc1ccccc1
| 6.21
|
COc1ccc2c(c1)N(C(=O)OC(C)C)C(CSC)C(=S)N2
| 6.22
|
CC(C=CC1C(C)CCCC1(C)C)=CCCC(C)CCO
| 6.22
|
O=C([O-])C1CC2(C(=O)[O-])C=CC(O)C(C2)O1
| 6.22
|
NC(=[NH2+])c1ccc2[nH]c(-c3ccccc3O)cc2c1
| 6.22
|
CCC(C)C(NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)C
| 6.22
|
CCC(C)C(NC(C)=O)C(=O)NC(C)C(=O)NC(CO)Cc1ccccc1
| 6.22
|
O=C([O-])C(=O)Nc1sc2c(c1C(=O)[O-])CCOC2COC1=NS(=O)(=O)c2ccccc21
| 6.22
|
CC(C)CC(NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CO)C(=O)NC(CC(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(C(=O)O)C(C)O)C(C)O
| 6.22
|
CC(C)(C)Nc1nc(C(F)(F)F)nc2ccc(-c3cccc(N)c3)cc12
| 6.22
|
Cc1nc(-c2ccccn2)nc(NCCc2ccccc2)c1Cl
| 6.22
|
CC(C)COC(=O)NC(CCC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(CC(F)F)C(=O)NCCc1ccc(C(=O)[O-])cc1Cl
| 6.22
|
OCc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12
| 6.22
|
CCCOc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C(C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1
| 6.22
|
O=C([O-])C1(O)CC(O)C(O)c2sc(CCC3CC3)cc21
| 6.22
|
CC(NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C1CCC[NH2+]1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-]
| 6.22
|
O=S(=O)(Nc1ccc(O)c(-c2c(O)ccc3ccccc23)c1)c1cccs1
| 6.22
|
NC(=[NH2+])NC(=O)Cn1c(-c2ccccc2)ccc1-c1ccc(NC(=O)c2cccc(Br)c2)cc1
| 6.22
|
Cc1ccc(S(=O)(=O)N[S+](C)c2ccc(OCc3ccccc3)cc2)cc1
| 6.22
|
CCC(C)C(NC(=O)C(NC(=O)C(CCSC)NC(=O)C1CCCN1C(=O)C(NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)C[NH3+])C(C)C)C(C)C)C(=O)NC(C)C(=O)[O-]
| 6.22
|
Cc1nc2c(N)ncnc2n1C1OC(C[NH+](C)C)C(O)C1O
| 6.22
|
Fc1ccc(-c2[nH]ncc2-c2ccncc2)cc1
| 6.22
|
CC([NH3+])C(=O)[O-]
| 6.22
|
CC([NH3+])C(=O)[O-]
| 6.22
|
CN1C(=[NH2+])NC(CCC2CCCCC2)(CC2CCCCC2)C1=O
| 6.22
|
O=S(=O)([O-])OC(C(O)C[S+]1CC(O)C(O)C1CO)C(O)C(O)C(O)CO
| 6.22
|
Nc1nc(Nc2ccc(Cl)cc2)sc1C(=O)c1cccc([N+](=O)[O-])c1
| 6.22
|
Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O
| 6.22
|
Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O
| 6.22
|
O=C([O-])C1Cc2c(o[nH]c2=O)C[NH2+]1
| 6.22
|
[NH3+]CC[NH+]1CCCC(NC(=O)N2CCC(NS(=O)(=O)[O-])C2CO)CC1
| 6.22
|
O=C([O-])C(=O)C=C(O)c1ccccc1Br
| 6.22
|
CC(Oc1cc(-c2cnn(C3CC[NH2+]CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
| 6.22
|
COc1cccc(COC(=O)c2oc3cccc(OC4CC[NH2+]CC4)c3c2C)c1
| 6.22
|
Oc1cc(O)cc(Oc2ccc(Cl)c(Cl)c2)c1
| 6.22
|
COC(=O)C(Cc1c[nH]cn1)NC(=O)C[NH+](CCCc1ccccc1)CC(=O)[O-]
| 6.22
|
COc1ccc2nc(-c3ccccc3F)sc2c1
| 6.22
|
Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)C(C)CO1
| 6.22
|
CC(C)(C)NC(=O)C1(c2c(C(=O)[O-])[nH]c3cc(Cl)ccc23)N2C(=O)C21c1ccc(OCc2ccc(Cl)cc2)cc1
| 6.22
|
CNC(=O)Nc1cc(Br)cc(NC(=O)NS(=O)(=O)c2cc(C)c(CCOC)s2)n1
| 6.22
|
COC1OC(CO)C(O)C(OC2CC(OC3OC(C)C(O)C(O)C3O)C(O)C(C)O2)C1NC(C)=O
| 6.23
|
Oc1ccc(-c2cnc3ccc4ccncc4c3c2)cc1
| 6.23
|
CCCOc1ccc(-c2csc(-c3ccccc3Cl)c2CC(=O)NC(N)=[NH2+])cc1
| 6.23
|
CCCCNC(=O)C(C)CC(O)C1CC(C)CCCCCCCC(=O)NC(C)C(=O)N1
| 6.23
|
O=C([O-])c1cccc2c3ccccc3n(Cc3ccccc3)c12
| 6.23
|
CCc1cc2c(cc1OS(N)(=O)=O)CCC1C2CCC2(C)C(=O)CCC12
| 6.23
|
CCc1nn(-c2ccccc2)c2cc(N3CC4C[NH2+]CC4C3)ccc12
| 6.23
|
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
| 6.23
|
Cc1nc(-c2ccccn2)nc(N2CC[NH+](CCO)CC2)c1Cl
| 6.23
|
O=c1cc(-c2ccccc2)oc2ccc(Cl)cc12
| 6.23
|
CC(=O)NC(CC(C)C)C(=O)NC(C(=O)N1CC(O)CC1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
| 6.23
|
NS(=O)(=O)c1ccc2c(c1)C[NH2+]CC2
| 6.24
|
O=C([O-])CCCn1c2ccccc2c2ccccc21
| 6.24
|
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