smiles
stringlengths 6
366
| -logKd/Ki
float64 0.4
9.3
|
|---|---|
CC(=O)Oc1ccc(C=CC(=O)NCCc2ccccc2)cc1OC(C)=O
| 5.9
|
COc1c(O)cc2c(O)c1CC(C)CC(OC)C(O)C(C)CC(C)C(OC(N)=O)C(OC)CCCC(C)C(O)N2
| 5.9
|
CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1[NH2+]C1C=C(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O
| 5.9
|
CCCCCCCCCCCCCCCCCCCC(=O)NCCO
| 5.9
|
Cc1noc(C)c1-c1ccc2c(Nc3ccccc3C(C)(C)C)c(C(=O)[O-])cnc2c1
| 5.9
|
CC1(C)NC(=[NH2+])NC(=[NH2+])N1c1ccc(Cl)cc1
| 5.9
|
CCCCCC=CCCCCCCCCCCC(=O)[O-]
| 5.9
|
COC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1NC(C)=O
| 5.91
|
COc1cc(-c2nn(C3CCC([NH+]4CCN(C(C)=O)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
| 5.91
|
Cc1nn(C)c2c1c(=O)c1cc(Cl)ccc1n2O
| 5.91
|
CCC(C)C(NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])CC(N)=O)C(C)O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)[O-]
| 5.91
|
C[NH+]1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1
| 5.91
|
Brc1ccc(C2Oc3ccccc3C3=C2C(c2ccc(Br)cc2)n2ncnc2N3)cc1
| 5.91
|
COC1OC(C)C(O)C(O)C1O
| 5.91
|
C=CCOc1c(CC=C)cc(Cl)cc1C[NH2+]CCCNC(=O)Nc1ccsc1
| 5.91
|
COC1=C2CC(C)CC(OC)C(O)C(C)C=C(C)C(OC(N)=O)C(OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O
| 5.92
|
CN(C)c1cccc2c(S(=O)(=O)NC(CCCNC(N)=[NH2+])C(=O)N3CCCCC3CCC(=O)c3nccs3)cccc12
| 5.92
|
COC1C(OC(N)=O)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C
| 5.92
|
CC(NC(=O)C(CS)Cc1ccccc1)C(=O)NCC(N)=O
| 5.92
|
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C
| 5.92
|
NC(=[NH2+])Nc1nc(-c2ccc(CNc3nc4ccccc4[nH]3)s2)cs1
| 5.92
|
O=c1occn1N=Cc1ccc([N+](=O)[O-])o1
| 5.92
|
CC(C)CC(NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)C)C(=O)[O-]
| 5.92
|
Cc1ccc(S(=O)(=O)NC(Cc2cccc(C(N)=[NH2+])c2)C(=O)N2CCCCC2)cc1
| 5.92
|
O=C(NCC(=O)N1C(C(=O)[O-])CCC1c1ccccc1)C(S)Cc1ccccc1
| 5.92
|
NC(=[NH2+])NCCCC(NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-]
| 5.92
|
CC(C)CC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(N)=O)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(C)[NH3+])C(=O)[O-]
| 5.92
|
CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1O
| 5.92
|
CC(=O)NC(Cc1ccc(Cl)cc1)B(O)O
| 5.92
|
C[NH2+]CCNS(=O)(=O)c1cccc2cnccc12
| 5.92
|
COC1=C2CC(C)CC(OC)C(O)C(C)C=C(C)C(OC(N)=O)C(OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O
| 5.92
|
CCOc1ccc2ccccc2c1C(=O)NCB(O)O
| 5.92
|
O=S(=O)([O-])c1cccc2cccc(Nc3ccccc3)c12
| 5.92
|
OCC1C[NH2+]CC(O)C1O
| 5.92
|
O=C1CCCC=CCCOC(=O)c2c(O)cc(O)c(Cl)c2C1
| 5.92
|
O=C([O-])c1ccc(Cc2ccccc2Cl)o1
| 5.92
|
Cc1cccc(Nc2ccccc2C(=O)[O-])c1C
| 5.92
|
OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O
| 5.92
|
O=C([O-])c1nc(Cc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1O
| 5.92
|
Nc1nc(N)c2nc(C3C=CC=CC3)c(N)nc2n1
| 5.92
|
O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12
| 5.92
|
CCC(C)C(NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(C)C)NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])CCCC[NH3+])C(=O)[O-]
| 5.92
|
Cc1cc(OCC(=O)[O-])cc(C)c1Cc1ccc(O)c(Cc2ccccc2)c1
| 5.92
|
Cc1cn(C2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3N)C2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O
| 5.92
|
CC(C)CC(NC(=O)C(C)[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(N)=O)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)[O-])C(C)C
| 5.92
|
COc1ccccc1-c1cc(Cl)nc(N)n1
| 5.92
|
O=S(=O)(NCC[NH2+]CC=Cc1ccc(Br)cc1)c1cccc2cnccc12
| 5.92
|
CN1C(=[NH2+])NC(C)(c2cccc(NC(=O)c3ccc(OCC(F)(F)F)cn3)c2)CC1=O
| 5.92
|
CC12CC[NH2+]C1Nc1ccc(O)cc12
| 5.92
|
[B+2]CNC(=O)c1c(OC)cccc1OC
| 5.92
|
O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
| 5.92
|
Nc1ccc2c(NCCc3ccccc3)nc(-c3ccccc3)nc2c1
| 5.92
|
Cc1ccc(S(=O)(=O)NC2C[NH2+]CC(C(=O)NCC(c3ccccc3)c3ccccc3)C2)cc1
| 5.92
|
COc1ccc(-c2cc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)[nH]n2)c(C)c1
| 5.92
|
CCc1[nH]c2nc(Sc3cccnc3)nc(OC)c2c1C=O
| 5.92
|
O=C([O-])Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12
| 5.92
|
Nc1ncc(-c2cnn(C3CC[NH2+]CC3)c2)c2cc(-c3cccc4ccsc34)oc12
| 5.92
|
CC(=O)NC1C(O)CC(OCC2OC(O)C(O)C(O)C2O)(C(=O)[O-])OC1C(O)C(O)CO
| 5.92
|
CC(C)CC([NH2+]C(C(=O)NCc1ccccc1)c1c(C(=O)NO)[nH]c2cc(Cl)ccc12)C(=O)NO
| 5.92
|
CS(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3cn4ccnc4c(Nc4ccc(C(=O)N5CCOCC5)cc4)n3)c2)cc1
| 5.92
|
CC(C)C1=CC2=C(C(O)C1=O)C1(C)CCCC(C)(C)C1C(=O)C2
| 5.92
|
CC(C)C1=CC2=CC(=O)C3C(C)(C)CCCC3(C)C2=C(O)C1=O
| 5.92
|
CC([NH3+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)[O-]
| 5.92
|
O=C([O-])c1ccc(-c2cncc(-c3cccc(O)c3)n2)cc1
| 5.92
|
CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
| 5.92
|
O=C1NC(c2ccc(O)cc2)c2c1n[nH]c2-c1ccccc1
| 5.92
|
Cc1ccc([N+](=O)[O-])c(Oc2ccc(CC([NH3+])C([NH3+])O)cc2)c1
| 5.92
|
COc1c(O)ccc2c1cc([N+](=O)[O-])c1c(C(=O)[O-])cc3c(c12)OCO3
| 5.93
|
Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1
| 5.93
|
CC(SC(COCc1ccccc1C(F)(F)F)C(N)=O)n1cnc2ccc(OC3CC[N+](C)CC3)cc21
| 5.93
|
CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(C)C)NC(=O)C([NH3+])C(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(C)C(=O)[O-]
| 5.93
|
CCN1c2cc(N)ccc2-c2ccc(N)cc2C1c1ccccc1
| 5.93
|
CCC1C(=O)N(C)c2cncnc2N1C1CCCC1
| 5.93
|
CC(O)(c1ccc(-c2ccc(S(=O)(=O)c3ccc(N)nc3)cc2)cc1)C(F)(F)F
| 5.93
|
Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cl)cc1
| 5.94
|
CC(=O)N1Cc2[nH]nc(NC(=O)c3ccccc3)c2C1
| 5.94
|
N=NC(=O)c1ccc(-c2ccccc2Cl)o1
| 5.94
|
O=C([O-])CC(O)CCc1ccc2c(c1)Cc1ccccc1-2
| 5.94
|
[NH3+]C(CCC(=O)[O-])C(=O)[O-]
| 5.94
|
CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CN(C(=O)c3ccccc3)CC[NH2+]2)c1
| 5.94
|
O=S(=O)(NCc1ccccn1)c1ccc(Br)c2ccccc12
| 5.94
|
O=S(=O)(NCc1ccccn1)c1ccc(Br)c2ccccc12
| 5.94
|
COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(O)c(C)c3)nc2c1
| 5.94
|
COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCO)c(C)c3)nc2c1
| 5.94
|
CCC(C)C(NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)[NH3+])C(C)O)C(=O)NC(CS)C(=O)NC(C)C(=O)NCC(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)N1CCCC1C(=O)[O-])C(C)O)C(C)O
| 5.94
|
NS(=O)(=O)c1ccccc1Cl
| 5.95
|
O=CCC(NC(=O)Oc1ccccc1)c1ccccc1
| 5.95
|
O=CCC(NC(=O)Oc1ccccc1)c1ccccc1
| 5.95
|
CC(C)CC(NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-]
| 5.96
|
Nc1ncc(C2CCC(NC(=O)C3C=CCn4c(=O)n(CCS(=O)(=O)c5ccccc5)c(=O)n43)CC2)[nH]1
| 5.96
|
CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)[O-])c2ccccc2C(=O)[O-])c2ccccc12)NC(C)=O
| 5.96
|
NC(=[NH2+])c1ccc2[nH]c(-c3cc(C(CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4[N+](=O)[O-])c3O)nc2c1
| 5.96
|
CCCCC(NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)[NH3+])B(O)O
| 5.96
|
Cc1cncc2cccc(S(=O)(=O)N3CCC[NH2+]CC3C)c12
| 5.96
|
CC12CCC3C(CCC4CC(=O)CCC43C)C1CCC2O
| 5.96
|
O=S(=O)(Nc1nc2cc(Cl)ccc2o1)c1cc(Cl)ccc1Cl
| 5.96
|
OCC1NC(=NO)C(O)C(O)C1O
| 5.96
|
CCC(C)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)[O-])C(C)C
| 5.96
|
CC(C)CC(NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)C(CC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CC(=O)[O-])C(C)O)C(=O)[O-]
| 5.96
|
O=C1C=C(O)Cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c21
| 5.96
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.