SMILES
stringlengths 13
165
| Ki
float64 -4.93
1.6
|
|---|---|
CC(=O)c1ccc(OCCCc2c[nH]cn2)cc1
| -1.939519
|
c1ccc(COCCCc2c[nH]cn2)cc1
| -0.415974
|
CC(=O)c1ccc(SCCc2c[nH]cn2)cc1
| -0.041393
|
c1ccc(OCCCc2c[nH]cn2)cc1
| -1.431364
|
CC(=O)c1ccc(SCCCc2c[nH]cn2)cc1
| -1.255273
|
Ic1ccc(COCCCc2c[nH]cn2)cc1
| 0.199971
|
c1ccc(CCCCc2c[nH]cn2)cc1
| -0.322219
|
N=C(NCc1ccc(Cl)cc1)SCCCc1c[nH]cn1
| -0.202069
|
CC(=O)c1ccc(OCCCCc2c[nH]cn2)cc1
| -1.278754
|
COc1ccc(OCCCc2c[nH]cn2)cc1
| -1.672098
|
CC(=O)c1ccc(OCCc2c[nH]cn2)cc1
| -1.623249
|
NCCCCCCc1c[nH]cn1
| -1
|
C=C(c1c[nH]cn1)C1CCNCC1
| -0.599992
|
c1nc(CCC2CCNCC2)c[nH]1
| -1.299943
|
c1nc(CCCC2CCCNC2)c[nH]1
| -1.920019
|
c1nc(CCCC2CCCCN2)c[nH]1
| -1.970021
|
NCCCc1c[nH]cn1
| -1.695044
|
NCCc1c[nH]cn1
| -1.018807
|
C(=C1CCNCC1)c1c[nH]cn1
| -0.785259
|
NCCCCc1c[nH]cn1
| -0.610873
|
O=C(c1c[nH]cn1)C1CCNCC1
| -3.59
|
NCCCCCc1c[nH]cn1
| -0.700011
|
c1nc(CC2CCCCN2)c[nH]1
| -3.059999
|
C1=C(c2c[nH]cn2)CCNC1
| -3.63
|
c1nc(C2CCNCC2)c[nH]1
| -2.939998
|
c1nc(CC2CCCNC2)c[nH]1
| -1.830011
|
c1nc(CCC2CCCNC2)c[nH]1
| -2.26
|
c1nc(CCC2CCCCN2)c[nH]1
| -3.45
|
c1nc(CC2CCNCC2)c[nH]1
| 0.357997
|
NCC1CC1c1c[nH]cn1
| -1.549984
|
c1nc(CCCC2CCNCC2)c[nH]1
| -0.650016
|
CC1CCCC(C)N1CCCOc1ccc(-c2ccc(C#N)cc2)cc1
| -0.330008
|
Cc1cccn2cc(-c3ccc(OCCCN4CCOCC4)cc3)nc12
| -1.90309
|
N#Cc1ccc(-c2ccc(OCCCN3CCCC(O)C3)cc2)cc1
| -1.480007
|
Cc1ccn2cc(-c3ccc(OCCCN4CCCCC4)cc3C)nc2c1
| -0.30103
|
N#Cc1ccc(-c2ccc(OCCCN3CCOCC3)cc2)cc1
| -1.560026
|
CC1CCCCN1CCCOc1ccc(-c2ccc(C#N)cc2)cc1
| -0.849972
|
CCCCN(CCCC)CCCOc1ccc(-c2cn3cc(Br)ccc3n2)cc1
| -3.462398
|
CCCCN(CCCC)CCCOc1ccc(-c2cn3cccc(O)c3n2)cc1
| -3.176091
|
Cc1cccn2cc(-c3ccc(OCCCN(C)C)cc3)nc12
| -1.113943
|
N#Cc1ccc(-c2ccc(OCCCN3CC4CNCC4C3)cc2)cc1
| -1.180126
|
CCOC(=O)N1CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)CC1
| -3
|
CC1CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)CC1
| -1.139879
|
CCCCN(CCCC)CCCOc1ccc(-c2cn3cccc([N+](=O)[O-])c3n2)cc1
| -4.041393
|
CCCN(CCC)CCCOc1ccc(-c2cn3cccc(C)c3n2)cc1
| -1.633468
|
Cc1ccn2cc(-c3ccc(OCCCN4CCCCC4)cc3)nc2c1
| -0.30103
|
Cc1ccn2cc(-c3ccc(CCCCN4CCCCC4)cc3)nc2c1
| -1.230449
|
Cc1cccn2cc(-c3ccc(OCCCN4CCCCC4)cc3)nc12
| -0.477121
|
CC1CCCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1
| -0.229938
|
CCCCN(CCCC)CCCOc1ccc(-c2cn3cccc(C)c3n2)cc1OC
| -3.230449
|
CN[C@@H]1CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1
| -0.929981
|
CCCCN(CCCC)CCCOc1c(OC)cc(-c2cn3cccc(C)c3n2)cc1OC
| -3.518514
|
Cc1ccn2cc(-c3ccc(/C=C/CCN4CCCCC4)cc3)nc2c1
| -1.342423
|
c1ccn2cc(-c3ccc(OCCCN4CCCCC4)cc3)nc2c1
| -0.778151
|
CCCCN(CCCC)CCCOc1ccc(-c2nc3c(C)cccn3c2C)cc1
| -2.939519
|
COc1cc(-c2cn3ccc(C)cc3n2)ccc1OCCCN1CCCCC1
| -1.838849
|
Cc1ccn2cc(-c3ccc(C#CCCN4CCCCC4)cc3)nc2c1
| -0.845098
|
N#Cc1ccc(-c2ccc(OCCCN3CCCNCC3)cc2)cc1
| -0.920019
|
CCCCN(CCCC)CCCOc1ccc(-c2cn3c(C)cc(C)cc3n2)cc1
| -3.30103
|
Cc1cccn2cc(-c3ccc(OCCCNCc4ccccc4)cc3)nc12
| -3.732394
|
Cc1cccn2cc(-c3ccc(OCCCN(C(C)c4ccccc4)C(C)c4ccccc4)cc3)nc12
| -3.60206
|
Cc1cccn2cc(-c3ccc(OCCCn4ccnc4)cc3)nc12
| -3
|
Cc1cc(-c2cn3ccccc3n2)ccc1OCCCN1CCCCC1
| -1.447158
|
N#Cc1ccc(-c2ccc(OCCCN3CCNCC3)cc2)cc1
| -2.070001
|
N#Cc1ccc(-c2ccc(OCCCN3CCC(O)CC3)cc2)cc1
| -2.090011
|
C[C@@]1(O)CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1
| -0.610021
|
CCCCN(CCCC)CCCOc1ccc(-c2cn3cccc(C)c3n2)c(C)c1
| -3.623249
|
CCCCN(CCCC)CCCOc1ccc(-c2cn3cc(C)ccc3n2)cc1
| -3.278754
|
Cc1cccn2cc(-c3ccc(NS(=O)(=O)CCCN4CCCCC4)cc3)nc12
| -2.69897
|
N#Cc1ccc(-c2ccc(OCCCN3CC[C@@H](N)C3)cc2)cc1
| -0.790004
|
CCCCN(CCCC)CCCOc1ccc(-c2cn3ccccc3n2)cc1
| -3.113943
|
Cc1cccn2cc(-c3ccc(NCCCN4CCCCC4)cc3)nc12
| -1.176091
|
CCOC(=O)N1CCN(CCCOc2ccc(-c3cc[nH]c3)cc2)CC1
| -3
|
CCCCCN(CCCCC)CCCOc1ccc(-c2cn3cccc(C)c3n2)cc1
| -3.897627
|
N#Cc1ccc(-c2ccc(OCCCN3CCC(N)CC3)cc2)cc1
| -2.300008
|
CCCCN(CCCC)CCCOc1ccc(-c2cn3ccc(C)cc3n2)cc1
| -3.041393
|
Cc1ccn2cc(-c3ccc(OCCCN4CCCCC4)cc3F)nc2c1
| -1
|
Cc1cccn2cc(-c3ccc(NC(=O)CCN4CCCCC4)cc3)nc12
| -2.477121
|
CCCCN(CCCC)CCCOc1ccc(-c2cn3cc(Br)cc(Br)c3n2)cc1
| -3.681241
|
CCCCN(CCCC)CCCOc1ccc(-c2cn3cccc(OCc4ccccc4)c3n2)cc1
| -3.380211
|
Cc1ccn2cc(-c3ccc(OCCCN4CCCCCC4)cc3)nc2c1
| -0.778151
|
CN(C)[C@@H]1CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1
| -0.528531
|
C[C@@H]1CC[C@@H](C)N1CCCOc1ccc(-c2ccc(C#N)cc2)cc1
| 0.169989
|
CCCCN(CCCC)CCCOc1ccc(-c2cn3cccc(C)c3n2)cc1C
| -3.90309
|
Cc1ccn2cc(-c3ccc(OCCCN4CCCC4)cc3)nc2c1
| -0.69897
|
N#Cc1ccc(-c2ccc(OCCCN3CCCC3)cc2)cc1
| -0.859978
|
CCN(CC)CCCOc1ccc(CN2CCCCC2)cc1
| -0.089905
|
c1ccc(CC2CCN(Cc3ccc(OCCCN4CCCCC4)cc3)CC2)cc1
| -0.180126
|
c1ccc(NCc2ccc(OCCCN3CCCCC3)cc2)cc1
| -0.920019
|
CN1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
| -0.130012
|
c1ccc2c(c1)CCC2NCc1ccc(OCCCN2CCCCC2)cc1
| 0.079981
|
c1cc(OCCCN2CCOCC2)ccc1CN1CCCCC1
| -0.360025
|
c1cc(OCCCC2CCCCC2)ccc1CN1CCCCC1
| -2.800002
|
c1ccc2c(c1)CCN(Cc1ccc(OCCCN3CCCCC3)cc1)C2
| -0.229938
|
NC(=O)C1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
| 0.019997
|
CN1CCN(CCCOc2ccc(CN3CCCCC3)cc2)CC1
| -1.130012
|
c1cc(OCCCN2CCCCC2)ccc1CNC1CCCCC1
| 0.289967
|
c1cc(OCCN2CCCCC2)ccc1CN1CCCCC1
| -0.950024
|
CN(C)CCOc1ccc(CN2CCCCC2)cc1
| -0.58995
|
CN(C)Cc1ccc(OCCCN2CCCCC2)cc1
| 0.029979
|
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