smiles
stringlengths 6
366
| -logKd/Ki
float64 0.4
9.3
|
|---|---|
Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccccc1
| 6.05
|
O=C([O-])CCC(=O)C(=O)[O-]
| 6.05
|
O=C([O-])c1ccc(O)c(F)c1
| 6.05
|
O=C([O-])c1c(-c2ccccc2F)c2cc(Cl)ccc2n1Cc1ccccc1
| 6.05
|
CC[NH+]1CCCC1CNC(=O)c1cc([N+](=O)[O-])c(N(C)C)cc1OC
| 6.05
|
CCC(C)C(NC(=O)C(CO)NC(=O)C(NC(=O)C1CCCN1C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CO)C(C)O)C(=O)NC(CC(C)C)C(=O)[O-]
| 6.05
|
O=C1N=C(NCc2cccs2)SC1Cc1ccc2ncccc2c1
| 6.05
|
O=C1N=C(NCc2cccs2)SC1Cc1ccc2ncccc2c1
| 6.05
|
O=C1N=C(NCc2cccs2)SC1=Cc1ccc2ncccc2c1
| 6.05
|
O=C1N=C(NCc2cccs2)SC1=Cc1ccc2ncccc2c1
| 6.05
|
O=C1N=C(NCc2cccs2)SC1Cc1ccc2ncccc2c1
| 6.05
|
CCc1[nH]c2nc(Sc3cccnc3)nc(OC)c2c1C=O
| 6.05
|
COCCNC=C1C(=O)N(C)c2ccc(C(F)(F)F)cc2N(c2ccccc2)C1=O
| 6.05
|
NC(=O)CCC([NH3+])C(=O)[O-]
| 6.05
|
CCOc1ccc2cccc(-n3cc(NC(N)=O)c(C(N)=O)n3)c2c1
| 6.05
|
N#Cc1c(O)c2c(-c3ccc(Br)cc3)c(Br)sc2[nH]c1=O
| 6.05
|
Cc1nc(N)nc2c1C(=O)CC(c1ccccc1)C2
| 6.05
|
CC(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C(CC(=O)[O-])NC(=O)C1CCCN1C(=O)C(C)NC(=O)C([NH3+])CO)C(C)O)C(=O)[O-]
| 6.06
|
COc1c(F)c(F)c(C(=O)NC2C(O)C(CO)OC(OC3C(CO)OC(O)C(NC(C)=O)C3O)C2O)c(F)c1F
| 6.06
|
Cc1c(F)c(Oc2cccc(C(N)=[NH2+])c2)nc(Oc2cccc(C(N)=[NH2+])c2)c1F
| 6.06
|
C=C(CC(C)C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C(=O)C(CC)NC(=O)C(C(O)C(C)CC=CC)[NH+](C)OO)C(C)C
| 6.06
|
COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)N=C1CC(=O)C(OC)=CC1=O
| 6.06
|
COc1nccnc1CC(C)C
| 6.06
|
COc1cc(-c2cnc(N)c(N3CCC(C(=O)[O-])CC3)n2)cc(OC)c1OC
| 6.06
|
[NH3+]CC1CN(c2ncnc3[nH]c4cnccc4c23)CCO1
| 6.06
|
O=c1ccn(C2OC(CO)C(O)C2O)c(=S)[nH]1
| 6.06
|
CC([NH3+])(CCC[CH2]~B(O)(O)O)C(=O)[O-]
| 6.06
|
O=C1N=C(Nc2ccccc2)N=C1Cc1ccc2c(c1)OCO2
| 6.06
|
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)ccc12
| 6.06
|
[NH3+]C(CC(=O)[O-])C(=O)[O-]
| 6.06
|
CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C
| 6.07
|
CC(C)CC(CC(=O)[O-])C(=O)NC1Cc2cn(c3ccccc23)CCCCCCNC1=O
| 6.07
|
CC1CCCCC1Oc1cccc(-c2nc3cc(C(N)=[NH2+])c(F)cc3[nH]2)c1O
| 6.07
|
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12
| 6.07
|
CC(O)C(NC(=O)C(CO)NC(=O)C1CCCN1C(=O)CNC(=O)C(CCC(=O)[O-])NC(=O)CNC(=O)C1CCCN1C(=O)C([NH3+])CC(=O)[O-])C(=O)O
| 6.07
|
CC(C)CCC(=O)NC(C(=O)NC(CCCNC(N)=[NH2+])C(O)c1nccs1)C(C)C
| 6.07
|
[NH3+]C(CCC(=O)NC(CSC1c2ccccc2-c2ccccc2C1O)C(=O)NCC(=O)[O-])C(=O)[O-]
| 6.07
|
CCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C([NH3+])CCSC)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)O
| 6.07
|
CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC(C)(C)C)CC2)cc1
| 6.07
|
CC(=O)Nc1cn[nH]c1C(=O)Nc1ccc(F)cc1
| 6.07
|
[NH3+]CC1CN(c2c(-c3ccccc3)cnc3[nH]ncc23)CCO1
| 6.07
|
Cc1ccc(S(=O)(=O)c2cc(C)nc(N)n2)cc1
| 6.07
|
CSCCC(NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)O
| 6.07
|
O=C(CO)CC(Cc1ccccc1)C(=O)[O-]
| 6.07
|
Cc1ccc2cc(CC3CCN(C(=O)c4cc(-c5ccccc5)nc5ccccc45)CC3)ccc2n1
| 6.07
|
COc1ccc2c(c1)cc(CNC(=O)c1cc3ccccc3o1)n2CC(=O)[O-]
| 6.07
|
Cc1c2cc[nH]c(=O)c2c(C)c2c1[nH]c1ccc(O)cc12
| 6.07
|
Oc1cc(CCl)ccc1Oc1ccc(Cl)cc1Cl
| 6.07
|
[NH3+]Cc1ccc2ccccc2c1-c1ccc(C(=O)NCC[N+]2CCOCC2)cc1
| 6.07
|
O=C([O-])c1ccc(-c2cc(=O)c3ccccc3o2)cc1
| 6.07
|
CC(Nc1ncnc2nc[nH]c12)c1cc2ccc(F)cc2nc1-c1ccccn1
| 6.07
|
CC(=O)OC1CCC2(C)C3CCC4(C)C(C(CO)CC(=O)C=C(C)C)C(O)CC4(C)C3=CCC2C1(C)C(=O)[O-]
| 6.08
|
COC1OC(C)C(NC(=O)C(O)CCO)C(O)C1OC1OC(C)C(NC(=O)C(O)CCO)C(O)C1OC
| 6.08
|
CCOc1cc2ncnc(Nc3cccc(-c4csc(CO)n4)c3)c2cc1OCC
| 6.08
|
CC#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(N(C)C)cc3)CC21C
| 6.08
|
Cc1cc(N=Nc2ccccc2C(=O)[O-])cc(C)c1O
| 6.08
|
CCC(C)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)CNC(=O)C1CCCN1C(=O)C([NH3+])C(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)NC(C=O)CCCC[NH3+]
| 6.08
|
OCC1C[NH+](CCCc2ccccc2)CC(O)C1O
| 6.08
|
OCC1C[NH+](CCCc2ccccc2)CC(O)C1O
| 6.08
|
CC(=O)NC1C(OC2C(O)C(CO)OC(O)C2OC2OC(C)C(O)C(O)C2O)OC(CO)C(O)C1O
| 6.08
|
CCCCCCCCN=C1OCC2C(O)C(O)C(O)C(O)N12
| 6.08
|
NS(=O)(=O)c1ccccc1
| 6.08
|
COc1ccc2c(c1OC)NC(=[NH+]C(=O)c1cccnc1)N1CC[NH2+]C21
| 6.08
|
O=C(CCC(O)(O)C(Cc1ccccc1)NC(=O)c1ccccc1)NC(Cc1ccccc1)C(=O)[O-]
| 6.08
|
O=C(CSc1cn(CCNC(=O)c2cccc(C(F)(F)F)c2)c2ccccc12)Nc1ccc2c(c1)OCCO2
| 6.08
|
O=C(NC(Cc1nc2ccccc2[nH]1)C(=O)[O-])c1cc2ccccc2s1
| 6.08
|
Nc1ncc2c(n1)-c1ccccc1C(c1ccccc1)C2
| 6.08
|
CCCC(NC(=O)C1C2CCCC2CN1C(=O)C(NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(O)C(=O)NC1CC1
| 6.08
|
NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1Cl
| 6.08
|
CC(C)CC(NC(=O)C(NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(C(=O)[O-])C(C)C
| 6.08
|
[NH3+]C(CCC(=O)[O-])C(=O)[O-]
| 6.09
|
NC(=[NH2+])c1cc2nc(-c3cccc(-c4ccccc4)c3O)[nH]c2cc1Cl
| 6.09
|
CC12CCc3c(ccc4cc(O)ccc34)C1CCC2=O
| 6.09
|
CC(=O)NC(=[NH2+])NCCCC1NC(=O)C(CCCC(=O)[O-])NC(=O)C(Cc2c[nH]cn2)N2C(=O)C(CC2O)NC(=O)C2CCCN2C1=O
| 6.09
|
[NH3+]C(CCSCC1OC(n2cnc3c(NCc4cccc(Cl)c4)ncnc32)C(O)C1O)C(=O)[O-]
| 6.09
|
COc1cc(-c2ccc(NNc3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c4c3O)c(OC)c2)ccc1N=Nc1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2c1O
| 6.09
|
O=C([O-])CCC(=O)NNC(=O)c1cnccc1Cc1ccccc1
| 6.09
|
COc1cccc(OC)c1-c1cnnc(NCc2nc3cc(OCC(=O)[O-])ccc3s2)n1
| 6.09
|
COc1cccc(OC)c1-c1cnnc(NCc2nc3cc(OCC(=O)[O-])ccc3s2)n1
| 6.09
|
CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(CO)CC1CCNC1=O
| 6.09
|
[NH3+]C(CCC(=O)[O-])C(=O)[O-]
| 6.09
|
COc1cc2c(cc1Nc1nc(Nc3ccsc3C(N)=O)c3cc[nH]c3n1)N(C(=O)C[NH+](C)C)CCC2(C)C
| 6.09
|
CC(=O)Nc1nnc(S(N)(=O)=O)s1
| 6.1
|
CCCCCCCCCCCCCCCC(=O)[O-]
| 6.1
|
COc1nccnc1CC(C)C
| 6.1
|
CCC(C)CCCC(C)(C)O
| 6.1
|
OC(c1ccccc1)c1ccccc1
| 6.1
|
Oc1cccc(-c2ccccc2Cl)c1O
| 6.1
|
O=c1c2c(O)cccc2oc2c([N+](=O)[O-])ccc(O)c12
| 6.1
|
O=C1N(Cc2ccc(CO)cc2)C(Cc2ccccc2)C(O)C(O)C(Cc2ccccc2)N1Cc1ccc(CO)cc1
| 6.1
|
CCC(NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(CCC(N)=O)NC(=O)C(CCC(=O)[O-])NC(=O)C(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C([NH3+])CC(C)C)C(C)O)C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)O
| 6.1
|
CCC(C)C(NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCC[NH3+])C(=O)[O-]
| 6.1
|
O=C([O-])CCN1C(=O)C(=Cc2ccc(-c3ccc(Cl)cc3)o2)SC1=S
| 6.1
|
c1ccc(C(OC2CC[NH+](CCCc3nnn[nH]3)CC2)c2ccccc2)cc1
| 6.1
|
CN1c2c(nc(N)[nH]c2=O)NCC1CNc1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1
| 6.1
|
CC(CS)C(=O)N1CC(Sc2ccccc2)CC1C(=O)[O-]
| 6.1
|
NC(=O)NCc1cccc(-c2cccc(-c3cc4cnccc4[nH]3)c2O)c1
| 6.1
|
O=C1c2c(O)ccc(O)c2C(=O)c2c(NCC[NH2+]CCO)ccc(NCC[NH2+]CCO)c21
| 6.1
|
Cc1cc(O)ccc1Cl
| 6.1
|
NC(=O)c1c(NC(=O)C2CC2)sc2c1CCCC2
| 6.1
|
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