smiles
stringlengths 6
366
| -logKd/Ki
float64 0.4
9.3
|
|---|---|
CCCCCN(CCCCC)C(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(C)=O
| 6.4
|
CC(C=CC(=O)NO)=CC(C)C(=O)c1ccc(N(C)C)cc1
| 6.4
|
C#CCC(CC(O)C(CC1CCCCC1)NC(=O)C(CSC)NC(=O)c1nc2ccccc2[nH]1)C(O)[NH2+]CC[NH+]1CCOCC1
| 6.4
|
[NH3+]CCCC[NH3+]
| 6.4
|
COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1[NH+]2C
| 6.4
|
[NH3+]C(Cc1ccc(I)cc1)C(=O)NO
| 6.4
|
CC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CO)CCCNC(N)=[NH2+]
| 6.4
|
CCN1c2cc([N+](=O)[O-])ccc2N(C)C(=O)c2cccnc21
| 6.4
|
CCC(C)C(NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)NC(=O)C(C)NC(=O)C[NH3+])C(=O)NC(CO[P+](O)(O)O)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)NC(C)C(=O)O)C(C)C
| 6.4
|
[NH3+]C(CC(=O)[O-])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-]
| 6.4
|
CC(C)CC([NH3+])C(=O)[O-]
| 6.4
|
c1ccc2[nH]c(-c3cscn3)nc2c1
| 6.4
|
CCC1(O)CC2C[NH+](CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CC[NH+]6CCC43C65)C2)C1
| 6.4
|
CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
| 6.4
|
OC[NH+](O)CCCc1ccccc1
| 6.4
|
O=S(=O)(NCC1CC(OCc2ccc(Cl)cc2)C[NH2+]1)c1cccc2cnccc12
| 6.4
|
CN(C)S(=O)(=O)c1ccc(-c2cc3c(c4c2CC[NH+](C)C4)NC(=O)C3=NOC(CCO)C(=O)[O-])cc1
| 6.4
|
OCC1[NH2+]CC(O)C1O
| 6.4
|
[NH3+]C(Cn1oc(=O)[nH]c1=O)C(=O)[O-]
| 6.4
|
NS(=O)(=O)c1ccc(CCC(=O)[O-])cc1
| 6.4
|
N#Cc1c(NC(=O)c2ccccc2F)sc2c1CCCC2
| 6.4
|
CC(C)CC(NC(=O)C(NC(=O)C(CCCC[N+](C)(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)O
| 6.4
|
COc1cc2ccnc(-c3cccc(Br)c3)c2cc1Cl
| 6.4
|
O=C(NCCO)C(CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)Cn1ccc(=O)[nH]c1=O
| 6.4
|
Cc1ccc(O)cc1Nc1ccnc2cc(-c3csc(C=O)n3)ccc12
| 6.4
|
NC(=[NH2+])c1ccc(CNC(=O)C2CCCN2C(=O)COC2CCCC2)cc1
| 6.4
|
CC(=O)C1(O)CC2=C(C(=O)C3=C(C(=O)c4ccccc4C3=O)C2O)C(OC2CC([NH3+])C(O)C(C)O2)C1
| 6.4
|
Cc1nc2c(N)ncnc2n1C1OC(C[NH+](C)CCC(N)=O)C(O)C1O
| 6.4
|
N#Cc1c(-c2ccc3c(c2)OCO3)[nH]c2[nH]c(=[NH2+])[nH]c(=O)c12
| 6.4
|
CC(C)CC(CC(=O)NO)C(=O)NC(C(=O)NC(C)C(=O)NCC[NH3+])C(C)(C)C
| 6.4
|
CCC(C)C(NC(=O)C(C)NC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])CCC(=O)[O-])C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C(C)O)C(C)O)C(C)CC)C(C)CC
| 6.4
|
N#Cc1ccc2[nH]cc(CCCC[N+]3CCC(NC(=O)c4cccc5c(C#N)c[nH]c45)CC3)c2c1
| 6.4
|
O=C(Cc1c[nH]c2ccc(Br)cc12)NO
| 6.4
|
CC(C)(C)OC(=O)NC(Cc1ccccc1)CN(O)C=O
| 6.4
|
NS(=O)(=O)c1nc2ccccc2[nH]1
| 6.4
|
O=C(CCCC(F)(F)F)N1CCC(c2nc(-c3nccs3)no2)CC1
| 6.4
|
O=C([O-])c1cccc(O)c1O
| 6.4
|
Nc1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O
| 6.4
|
CCc1c(C)c2n3c1[CH]c1c(C)c(CC)c4n1[Fe+5]31n3c(c(C)c(CCC(=O)[O-])c3[CH]c3c(CCC(=O)[O-])c(CSc5nc(=O)c6nc[nH]c6n5CCOC)c(n31)[CH]2)[CH]4
| 6.4
|
COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1
| 6.4
|
CNC(=O)c1ccccc1Nc1ncnc(Nc2cc(OC)c(OC)c(OC)c2)n1
| 6.4
|
N#Cc1c(O)nc2scc(-c3ccc(-c4ccccc4O)cc3)c2c1O
| 6.4
|
C[N+](C)=c1ccn(Cc2ccc(CCc3ccccc3)cc2)cc1
| 6.4
|
CC(C)c1cccc(C[NH2+]CC(O)C2COCC=CCC(c3ccccc3)NC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1
| 6.4
|
Oc1c(C(Nc2ccccn2)c2ccco2)cc(Cl)c2cccnc12
| 6.4
|
COc1ccccc1CNc1ncc(C(=O)NCCCN2CCCC2=O)c(NC2CCCC2)n1
| 6.4
|
CCC(=O)N1CCCC(n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)cc4)c3)c3c(N)ncnc32)C1
| 6.4
|
CCCCCC(CC(=O)NO)C(=O)NC(C(=O)N1CCCC1CO)C(C)C
| 6.4
|
CC(=O)NC(Cc1cccnc1)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(=O)NC(CCC(C)C)C(=O)NC(CC(=O)[O-])C(C)=O)CC(C)C
| 6.4
|
Cc1nc(-c2ccc(C(=O)NCCC(F)(F)F)cc2)cs1
| 6.4
|
C=CCNC(=O)Nc1nc2cc(-c3cccnc3)c(OCC[NH+]3CCOCC3)nc2s1
| 6.4
|
CC(=O)NC1C[NH2+]CC(O)C(O)C1O
| 6.4
|
CCC(C)C([NH3+])C(=O)NC(C(=O)NCC(=O)NCC(=O)NC1CSSCC(C(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(=O)[O-])NC(=O)C(CCSC)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C2CCCN2C1=O)C(C)CC
| 6.4
|
Cc1nc2c(O)cccc2c(=O)[nH]1
| 6.4
|
O=C(Nc1ccc(OC(F)(F)F)cc1)N(Cc1cccc(-c2nccs2)c1)C1CC1
| 6.4
|
O=C(Nc1ccc2n[nH]c(-c3ccncc3)c2c1)C1CC[NH+](CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1
| 6.4
|
[NH3+]C1CCC(Nc2nccc(-c3cccnc3Oc3ccc(NS(=O)(=O)c4ccccc4)c4ccccc34)n2)CC1
| 6.4
|
O=c1[nH]cnc2cc[nH]c12
| 6.41
|
Nc1[nH]c2ccc(C(=O)c3c(F)cccc3F)c[n+]2c1C(=O)c1ccccc1
| 6.41
|
[NH3+]C(Cn1c2c(c(=O)[nH]c1=O)CCC2)C(=O)[O-]
| 6.41
|
COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F
| 6.41
|
O=C1CCCCC=CCCOC(=O)c2c(O)cc(O)c(Cl)c2C1
| 6.41
|
Cc1cc(-n2ccnc2)cc2[nH]c(C3C(=O)N=CC=C3NCc3ccccn3)nc12
| 6.41
|
CCC(C)C([NH3+])C(=O)NC(CS)C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CS)C(=O)NC(C(=O)O)C(C)O)C(C)C
| 6.41
|
O=S(=O)(c1ccccc1)N(Cc1ccc(I)cc1)C1C[NH2+]CC1N(Cc1ccc(I)cc1)S(=O)(=O)c1ccccc1
| 6.41
|
[NH3+]CC1CN(c2c(Br)cnc3[nH]ncc23)CCO1
| 6.41
|
CCC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(NC(=O)C([NH3+])CO)C(C)C)C(=O)N1CCCC1C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(CCC(=O)[O-])C(=O)NCC(=O)NC(C)C(=O)NC(CO)C(=O)NC(C(=O)NC(CO)C(=O)NCC(=O)NC(CCSC)C(=O)[O-])C(C)O)C(C)C
| 6.41
|
[NH3+]C(CCC(=O)[O-])C(=O)[O-]
| 6.41
|
[NH3+]C(CCC(=O)[O-])C(=O)[O-]
| 6.41
|
NC(=[NH2+])c1ccc(CNC(=O)C2CCCN2C(=O)COC2CCCCC2)cc1
| 6.41
|
NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)c(F)c1
| 6.41
|
Cc1cccc(S(=O)(=O)N(C)C2C(=N)N(Cc3ccccc3)C(=O)NC2=O)c1
| 6.41
|
Cc1noc(C)c1-c1cc(O)cc(C(O)c2ccccc2)c1
| 6.41
|
OCC(Nc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12)c1ccccc1
| 6.41
|
O=C(C=Cc1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1
| 6.41
|
CC(C)CC(NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C(CCC(=O)[O-])NC(=O)C(NC(=O)C(C)NC(=O)C(NC(=O)C([NH3+])Cc1c[nH]cn1)C(C)C)C(C)C)C(=O)[O-]
| 6.41
|
NC(=[NH2+])c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)cc2c1
| 6.42
|
CC(NC(=O)C[NH3+])C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)O
| 6.42
|
O=C([O-])C(CCc1ccccc1)CC1(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)[O-])CCCC1
| 6.42
|
CCCc1c(S(=O)C2CCCCC2)c2cc(Cl)ccc2[nH]c1=O
| 6.42
|
COc1cc(CNc2ccc(C(N)=[NH2+])cc2)c(NS(C)(=O)=O)cc1OCc1ccccc1
| 6.42
|
CCCCCCCCCCCCCCNC(=O)NC(CC(=O)[O-])C[N+](C)(C)C
| 6.42
|
OCC1NC(=NO)C(O)C(O)C1O
| 6.42
|
Cc1[nH]nc2ccc(F)c(Oc3cc(C#N)cc(C#N)c3)c12
| 6.42
|
CCC(C)C(NC(=O)CNC(=O)C1CCCN1C(=O)C(NC(=O)C(C)NC(=O)C(NC(=O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)C([NH3+])CC(=O)[O-])C(C)O)C(C)O)C(C)CC)C(N)=O
| 6.42
|
COC(=O)CCCC=C(c1cc(C#N)c(OC)c(C(=O)OC)c1)c1cc(C#N)c(OC)c(C(=O)OC)c1
| 6.42
|
Nc1nc(NC2CCCCC2)sc1C(=O)c1cccnc1
| 6.42
|
CCC1C(=O)N(C)c2cnc(-c3ccc[nH]3)nc2N1C1CCCC1
| 6.42
|
CC(NC(=O)c1ccc(C#N)n1C)c1c(F)cccc1Cl
| 6.42
|
Cc1noc(C)c1-c1cc(O)cc(C(O)c2ccccc2)c1
| 6.42
|
O=C1N=C(c2ccccc2)C=CC1O
| 6.42
|
ON=C1NCC(OC2OCC(O)C(O)C2O)C(O)C1O
| 6.43
|
Ic1ccc2c(c1)C[NH2+]CC2
| 6.43
|
CC(C)c1cc(Oc2c(Cl)cc(CC(=O)[O-])cc2Cl)ccc1O
| 6.43
|
Cc1ccc(NC(=O)c2ccc(C[NH+]3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
| 6.43
|
O=C([O-])COc1c(C(=O)[O-])sc2c1sc1cc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)ccc12
| 6.43
|
[NH3+]C(CCSCC(O)C(O)C(=O)NO)C(=O)[O-]
| 6.43
|
COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CC[NH+](C)CC1
| 6.43
|
O=C([O-])c1ccc(-c2ccccc2OC(F)(F)F)o1
| 6.43
|
NC(=O)c1nn(CC2CC[NH2+]CC2)c2c1ccc1cnc(Nc3ccccc3)nc12
| 6.43
|
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