SMILES
stringlengths 13
165
| Ki
float64 -4.93
1.6
|
|---|---|
CN1CCN(c2cc(-c3ccc(C#N)cc3)nc(N)n2)CC1
| -3.11
|
N#Cc1ccc(-c2cc(N3CCNCC3)nc(N)n2)cc1
| -2.969998
|
Nc1nc2c(c(N3CCNCC3)n1)CCC1=C2[C@@H]2CCCC[C@@H]2O1
| -2.969998
|
Clc1ccc(CCCOCCCN2CCCCC2)cc1
| -0.715126
|
FCc1ccc(OCCCN2CCCCC2)cc1
| -1.238046
|
FCCc1ccc(OCCCN2CCCCC2)cc1
| -1.633468
|
FC1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
| 1.026872
|
FC1CCN(Cc2ccc(OCCCN3CCCC3)cc2)CC1
| 0.585027
|
F[C@@H]1CCN(Cc2ccc(OCCCN3CCCC3)cc2)C1
| 0.508638
|
FC1CCN(CCCOc2ccc(CN3CCCC3)cc2)CC1
| 0.004365
|
FC1(F)CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
| 0.619789
|
BrC1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
| 0.69897
|
ClC1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
| 1.167491
|
CS(=O)(=O)OC1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
| 0.075721
|
COc1cccc(OCCOCCCN2CCCCCC2)c1
| -1.792392
|
COc1c(OCCF)cccc1C(=O)C1CCN(CCc2ccc(C)cc2)CC1
| -3.955832
|
C1=C(c2ccc(CCN3CCCC3)cc2)[C@@H]2CN(CC3CC3)C[C@@H]2C1
| 0.022276
|
C[C@@H]1CCCN1CCc1ccc(C2=CC[C@H]3CN(C(=O)C4CCOCC4)C[C@@H]23)cc1
| -0.477121
|
Cc1nc2cccc(F)c2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
| -0.832509
|
Cc1cccc2nc(C)n(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)c(=O)c12
| -0.230449
|
Cc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
| -0.556303
|
CCN(CC)Cc1ccc(-c2ccc(CN(CC)CC)cc2)cc1
| -0.449941
|
CCCN(CCC)Cc1ccc(-c2ccc(CN(CCC)CCC)cc2)cc1
| -0.970021
|
CN(Cc1ccc(-c2ccc(CN3CCCCC3)cc2)cc1)C1CCCCC1
| -0.439964
|
CC1CC(C)CN(Cc2ccc(-c3ccc(CN4CCCCC4)cc3)cc2)C1
| 0.059982
|
c1cc(-c2ccc(CN3CCOCC3)cc2)ccc1CN1CCCCC1
| -1.290035
|
N#Cc1ccc(OCc2ccc(-c3ccc(CN4CCCCC4)cc3)cc2)cc1
| -1.880013
|
CN(C)Cc1ccc(-c2ccc(CN3CCCCC3)cc2)cc1
| -0.340047
|
CCN(CC)Cc1ccc(-c2ccc(CN3CCCCC3)cc2)cc1
| -0.290035
|
CCCN(CCC)Cc1ccc(-c2ccc(CN3CCCCC3)cc2)cc1
| -0.24005
|
CC1CCN(Cc2ccc(-c3ccc(CN4CCCCC4)cc3)cc2)CC1
| -0.38003
|
CN(Cc1ccccc1)Cc1ccc(-c2ccc(CN3CCCCC3)cc2)cc1
| -0.830011
|
CN(C)CCc1ccc(-c2ccc(CCN(C)C)cc2)cc1
| -0.710033
|
CC1CCN(CCc2ccc(-c3ccc(CCN4CCC(C)CC4)cc3)cc2)CC1
| -1.220108
|
c1cc(-c2ccc(CN3CCCCC3)cc2)ccc1CCN1CCCCC1
| -0.300487
|
CCCN(CCC)Cc1ccc(-c2ccc(CC(=O)N3CCCCC3)cc2)cc1
| -2.400002
|
CCCN(CCC)C(=O)Cc1ccc(-c2ccc(CN3CCCCC3)cc2)cc1
| -0.929981
|
CCCN(CCC)Cc1ccc(-c2ccc(CCN3CCCCC3)cc2)cc1
| -0.58995
|
C(CCCCN1CCCCC1)CCCCN1CCCCC1
| -0.650016
|
c1cc(Sc2ccc([C@H]3CC[C@H]4CCCCN43)cc2)ccn1
| -1.079181
|
CN(C)CCCSc1ncc(C(=O)c2ccc(Cl)cc2)n1C
| -0.69897
|
CN(C)CCCSc1ncc(/C(=N\O)c2ccc(Cl)cc2)n1C
| -0.30103
|
CN(C)CCCSc1ncc(C(O)c2ccc(Cl)cc2)n1C
| -1.255273
|
CN(C)CCCSc1ncc(Cc2ccc(Cl)cc2)n1C
| -1.30103
|
Cn1c(C(=O)c2ccc(Cl)cc2)cnc1SCCCN1CCCCC1
| -0.778151
|
CC(C)N1CCC(Sc2ncc(C(=O)c3ccc(Cl)cc3)n2C)CC1
| -0.30103
|
CN(C)CCSc1ncc(Cc2ccc(Cl)cc2)n1C
| -1.851258
|
Cn1c(C(=O)c2ccc(Cl)cc2)cnc1SCCCCN1CCCCC1
| -1.69897
|
Cn1c(C(=O)c2ccc(Cl)cc2)cnc1OCCCN1CCCCC1
| -1.146128
|
Cn1c(C(=O)c2ccc(Cl)cc2)cnc1NCCCN1CCCCC1
| -1.69897
|
Cn1c(C(=O)c2ccc(Cl)cc2)cnc1CCCCN1CCCCC1
| -1.380211
|
CC(C)N1CCC(Oc2ncc(C(=O)c3ccc(Cl)cc3)n2C)CC1
| -1
|
CC(C)N1CCC(COc2ncc(C(=O)c3ccc(Cl)cc3)n2C)CC1
| -0.477121
|
CC(C)N1CCC(CCOc2ncc(C(=O)c3ccc(Cl)cc3)n2C)CC1
| -1.845098
|
CC(C)N1CCC(COc2ncc(C(=O)c3ccccc3)n2C)CC1
| -0
|
CC(C)N1CCC(COc2ncc(C(=O)c3ccccc3Cl)n2C)CC1
| -0
|
CC(C)N1CCC(COc2ncc(C(=O)c3cccc(Cl)c3)n2C)CC1
| -0.69897
|
CC(C)N1CCC(COc2ncc(C(=O)c3cc(Cl)cc(Cl)c3)n2C)CC1
| -0.60206
|
CC(C)N1CCC(COc2ncc(C(=O)c3ccc(Br)cc3)n2C)CC1
| -0.477121
|
CC(C)N1CCC(COc2ncc(C(=O)c3ccc(C(F)(F)F)cc3)n2C)CC1
| -0.60206
|
CC(C)N1CCC(COc2ncc(C(=O)c3ccc([N+](=O)[O-])cc3)n2C)CC1
| -0.60206
|
CC(C)N1CCC(COc2ncc(C(=O)c3ccc(F)cc3)n2C)CC1
| -0.477121
|
CC(C)c1ccc(C(=O)c2cnc(OCC3CCN(C(C)C)CC3)n2C)cc1
| -0.954243
|
Cc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
| -0.517518
|
CC(C)N1CCC(Oc2ccc3cc(C(=O)NC4CCCCC4)ccc3c2)CC1
| -1.939519
|
CC(C)N1CCC(Oc2ccc3cc(C(=O)N4CCCC4)ccc3c2)CC1
| -1.755875
|
O=C(c1ccc2cc(OCCCN3CCCCC3)ccc2c1)N1CCCC1
| -0.60206
|
c1ccc(CCCOCCCN2CCCCC2)cc1
| -0.495683
|
CCCC1CCN(CCCOCCCc2ccccc2)CC1
| -2.396199
|
CCCCC1CCN(CCCOCCCc2ccccc2)CC1
| -2.437751
|
c1ccc(CCCOCCCN2CCC(Cc3ccccc3)CC2)cc1
| -2.513218
|
c1ccc(CCCOCCCN2CCC3CCCCC3C2)cc1
| -2.594393
|
c1ccc(CCCOCCCN2CCc3ccccc3C2)cc1
| -2.748188
|
Clc1cccc(OCCN2CCC(N3CCCCC3)CC2)c1
| -2.371068
|
COc1cccc(OCCN2CCC(N3CCCCC3)CC2)c1
| -2.120574
|
FC(F)(F)c1cccc(OCCN2CCC(N3CCCCC3)CC2)c1
| -2.214844
|
Cc1ccc(OCCN2CCC(N3CCCCC3)CC2)cc1
| -2.477121
|
Clc1ccc(OCCN2CCC(N3CCCCC3)CC2)cc1
| -2.245513
|
Clc1ccc(OCCCN2CCC(N3CCCCC3)CC2)cc1
| -2.217484
|
CC(C)(C)c1ccc(OCCCN2CCC(N3CCCCC3)CC2)cc1
| -2
|
CN(CCC=C1c2ccccc2CCc2ccccc21)C(=O)Cc1ccc(OCCCN2CCCCC2)cc1
| -0.690196
|
CN(CCC=C1c2ccccc2CCc2ccccc21)C(=O)c1ccc(OCCCN2CCCCC2)cc1
| -0.544068
|
CN(CCC=C1c2ccccc2CCc2ccccc21)Cc1ccc(OCCCN2CCCCC2)cc1
| 0.54806
|
CN(CCCC12CCC(c3ccccc31)c1ccccc12)Cc1ccc(OCCCN2CCCCC2)cc1
| 0.446117
|
CN(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(OCCCN2CCCCC2)cc1
| -0.082785
|
CN(CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(OCCCN2CCCCC2)cc1
| -0.187521
|
Clc1ccc2c(c1)N=C(N1CCN(Cc3ccc(OCCCN4CCCCC4)cc3)CC1)c1ccccc1N2
| -0.514548
|
O=C(OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1)c1ccc(OCCCN2CCCCC2)cc1
| 1.376751
|
CN(C)[C@@H]1CCN(CCCOc2c(F)cc(-c3ccc(C#N)cc3)cc2F)C1
| -0.30103
|
CNC(=O)c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1
| 0.741403
|
O=C(c1cc2cc(OCCCN3CCCCC3)ccc2[nH]1)N1CCOCC1
| -1.851258
|
O=C(c1cc2cc(OC3CCN(C4CC4)CC3)ccc2[nH]1)N1CCOCC1
| -0.30103
|
CC(C)(C)N1CCC(Oc2ccc3[nH]c(C(=O)N4CCOCC4)cc3c2)CC1
| -0.60206
|
CC(C)N1CCC(Oc2ccc3[nH]c(C(=O)N4CCOCC4)cc3c2)CC1
| -0.69897
|
CC(C)N1CCC(Oc2ccc3[nH]c(C(=O)N4CCCCCC4)cc3c2)CC1
| -0.778151
|
COC1CCN(C(=O)c2cc3cc(OC4CCN(C(C)C)CC4)ccc3[nH]2)CC1
| -0.954243
|
CC(C)N1CCC(Oc2ccc3[nH]c(C(=O)N4CCC(O)C4)cc3c2)CC1
| -0.90309
|
CC(C)N1CCC(Oc2ccc3[nH]c(C(=O)N4CCCC(F)(F)C4)cc3c2)CC1
| -0.30103
|
CC(C)N1CCC(Oc2ccc3[nH]c(C(=O)N4CCC(F)(F)CC4)cc3c2)CC1
| -0.30103
|
CC(C)N1CCC(Oc2ccc3[nH]c(C(=O)N4CCS(=O)(=O)CC4)cc3c2)CC1
| -0.845098
|
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