SMILES
stringlengths 13
165
| Ki
float64 -4.93
1.6
|
|---|---|
c1cc2c(cc1OCCCN1CCCCC1)CCN(CC1CCCCC1)C2
| -0.004321
|
CCN1CCc2cc(OCCCN3CCCCC3)ccc2C1
| 0.267606
|
c1cc2c(c(OCCCN3CCCCC3)c1)CCN(CC1CCCCC1)C2
| -1.187521
|
CCN1CCc2c(cccc2OCCCN2CCCCC2)C1
| -1.924796
|
CN(C)Cc1ccc(-c2ccc(CN(C)C)cc2)cc1
| -0.200166
|
CCCCCNCc1ccc(-c2ccc(CNCCCCC)cc2)cc1
| -2.880001
|
c1cc(-c2ccc(CN3CCCCC3)cc2)ccc1CN1CCCCC1
| 0.495665
|
CC1CCN(Cc2ccc(-c3ccc(CN4CCC(C)CC4)cc3)cc2)CC1
| -0.790004
|
CC1CC(C)CN(Cc2ccc(-c3ccc(CN4CC(C)CC(C)C4)cc3)cc2)C1
| -2.600003
|
CC(=O)N1CCN(Cc2ccc(-c3ccc(CN4CCN(C(C)=O)CC4)cc3)cc2)CC1
| -3.150001
|
c1cc(-c2ccc(CN3CCOCC3)cc2)ccc1CN1CCOCC1
| -1.089905
|
c1cc(-c2ccc(CNC3CCCCC3)cc2)ccc1CNC1CCCCC1
| -2.749999
|
CN(Cc1ccc(-c2ccc(CN(C)C3CCCCC3)cc2)cc1)C1CCCCC1
| -1.569959
|
O=C1CCCCN1Cc1ccc(-c2ccc(CN3CCCCC3)cc2)cc1
| -1.669967
|
CC(=O)N1CCN(Cc2ccc(-c3ccc(CN4CCCCC4)cc3)cc2)CC1
| -0.800029
|
c1cc(-c2ccc(CN3CCCCC3)cc2)ccc1CNC1CCCCC1
| -0.229938
|
c1cc(-c2ccc(CCN3CCCCC3)cc2)ccc1CCN1CCCCC1
| -0.070038
|
c1cc(CN2CCCCC2)ccc1CN1CCCCC1
| -3.089953
|
NCc1ccc(-c2ccc(CN)cc2)cc1
| -3.65
|
O=C(/C=C/c1ccc(C(F)(F)F)cc1)N1CCC[C@H]1CN1CCCC1
| -0.767156
|
O=C(NCc1ccc(-c2ccccc2)cc1)N1CCC[C@H]1CN1CCCC1
| -1.939519
|
O=C(NCc1ccc(OC(F)(F)F)cc1)N1CCC[C@H]1CN1CCCC1
| -2.082785
|
O=C(NCc1ccc(Cl)cc1)N1CCC[C@H]1CN1CCCC1
| -2.217484
|
O=C(NCc1ccc(C(F)(F)F)cc1)N1CCC[C@H]1CN1CCCC1
| -2.209515
|
O=C(/C=C/c1ccc(-c2ccccc2)cc1)N1CCC[C@H]1CN1CCCC1
| -0.568202
|
O=C(/C=C/c1ccc(OC(F)(F)F)cc1)N1CCC[C@H]1CN1CCCC1
| -1.127105
|
O=C(/C=C/c1ccc(Cl)cc1)N1CCC[C@H]1CN1CCCC1
| -1.049218
|
O=C(NCc1ccccc1)N1CCC[C@H]1CN1CCCC1
| -2.292256
|
O=C(NC1Cc2ccccc2C1)N1CCC[C@H]1CN1CCCC1
| -1.716003
|
O=C(NCCc1ccccc1)N1CCC[C@H]1CN1CCCC1
| -2.354108
|
O=C(NCC1CCCCC1)N1CCC[C@H]1CN1CCCC1
| -2.660865
|
O=C(NCc1ccc(Cl)c(Cl)c1)N1CCC[C@H]1CN1CCCC1
| -1.672098
|
O=C(NCc1ccc(Oc2ccccc2)cc1)N1CCC[C@H]1CN1CCCC1
| -1.531479
|
NCc1ccc(CNC(=O)N2CCC[C@H]2CN2CCCC2)cc1
| -2.037426
|
NCc1cccc(CNC(=O)N2CCC[C@H]2CN2CCCC2)c1
| -1.892095
|
O=C(NCc1cccc(C(F)(F)F)c1)N1CCC[C@H]1CN1CCCC1
| -2.068186
|
COc1cccc(CNC(=O)N2CCC[C@H]2CN2CCCC2)c1
| -2.274158
|
COc1ccc(CNC(=O)N2CCC[C@H]2CN2CCCC2)cc1
| -2.469822
|
CC(C)N1CCN(C(=O)NCc2ccc(Cl)c(Cl)c2)CC1
| -1.30103
|
O=C(NCc1ccc(Cl)c(Cl)c1)N1CCN(C2CCCC2)CC1
| -1.176091
|
CC(C)N1CCN(C(=O)NCc2ccc(Oc3ccccc3)cc2)CC1
| -1.531479
|
O=C(NCc1ccc(Oc2ccccc2)cc1)N1CCN(C2CCCC2)CC1
| -1.579784
|
CCN1CCN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)CC1
| -1.60206
|
CCN1CCN(C(=O)NC2Cc3ccccc3C2)CC1
| -1.643453
|
CC(C)N1CCN(C(=O)NC2Cc3ccccc3C2)CC1
| -1.477121
|
O=C(NC1Cc2ccccc2C1)N1CCN(C2CCCC2)CC1
| -1.462398
|
O=C(NCc1ccccc1)N1CCN(C2CCCC2)CC1
| -1.973128
|
CC(C)N1CCN(C(=O)N2CC=C(c3ccccc3)CC2)CC1
| -1.431364
|
CC(C)N1CCN(C(=O)N2CCC(c3ccccc3)CC2)CC1
| -1.934498
|
COc1cc2c(cc1OC)CN(C(=O)N1CCN(C(C)C)CC1)CC2
| -1.20412
|
CC(C)N1CCN(C(=O)N2CCc3ccccc3C2)CC1
| -1.863323
|
CC(C)N1CCN(C(=O)N2CCC(C(C)(C)C)CC2)CC1
| -1.672098
|
CC(C)N1CCN(C(=O)N2CCC(Cc3ccccc3)CC2)CC1
| -1.146128
|
CC(C)N1CCN(C(=O)N2CCC(C(=O)OC(C)(C)C)CC2)CC1
| -1.39794
|
CC(C)N1CCN(C(=O)N2CCC(C(=O)N3CC4CCC(CC4)C3)CC2)CC1
| -1.146128
|
CC(C)N1CCN(C(=O)N2CCC(NC(=O)C3CCCC3)CC2)CC1
| -1.230449
|
O=C(N1CCN(C2CCCC2)CC1)N1Cc2ccccc2C1
| -1.361728
|
O=C(N1CCN(C2CC2)CC1)N1Cc2ccccc2C1
| -1.653213
|
CC(C)N1CCN(C(=O)N2Cc3ccccc3C2)CC1
| -1.770852
|
O=C(N1Cc2ccccc2C1)N1CCC[C@H]1CN1CCCC1
| -1.973128
|
CC(C)N1CCN(C(=O)N(C)Cc2ccc(-c3ccccc3)cc2)CC1
| -1.568202
|
CN(Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1CN1CCCC1
| -2.448706
|
CN(C)CCCOc1ccc(Nc2ncnc3ccccc23)c(CN(C)C)c1
| -1.255273
|
COc1ccccc1COc1ccc(OCCCN2CCCCC2)cc1C(=O)N(C)C
| -1.079181
|
COc1ccccc1COc1ccc(OCCCN2CCOCC2)cc1C(=O)N(C)C
| -3.143951
|
CN(C)C(=O)c1cc(OCCC2CCCN2C)ccc1OCc1ccccc1Cl
| -3.257679
|
CN(C)C(=O)c1cc(OCCCN2CCOCC2)ccc1OCc1ccccc1Cl
| -3.041393
|
CN(C)C(=O)c1cc(OCCCN2CCCCC2)ccc1OCc1ccccc1Cl
| -1.672098
|
CN(C)Cc1cc(OCCCN2CCCCC2)ccc1OCc1ccccc1Cl
| -0.380211
|
CN(C)CCCOc1ccc(OCc2ccccc2Cl)c(CN(C)C)c1
| -2.130334
|
CC(C)N1CCC(Oc2ccc(OCc3ccccc3Cl)c(CN(C)C)c2)C1
| -1.944483
|
CN(C)Cc1cc(OCC2CCCN(C)C2)ccc1OCc1ccccc1Cl
| -2.176091
|
CN(C)CCCOc1ccc(Oc2ncnc3ccccc23)c(C(=O)N(C)C)c1
| -3.009026
|
CN(C)Cc1cc(OCCCN2CCCCC2)ccc1Nc1ncnc2ccccc12
| 0.522879
|
CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
| -3.863323
|
COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C(=O)c5ccncc5)CC4)ccc32)cc1
| -3.453318
|
COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C(=O)c5cccn5C)CC4)ccc32)cc1
| -3.415974
|
COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C(=O)C(C)C)CC4)ccc32)cc1
| -2.706718
|
COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C(C)=O)CC4)ccc32)cc1
| -2.426511
|
COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(c5ccc(C(F)(F)F)cc5)CC4)ccc32)cc1
| -3.158362
|
COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(c5ccncc5)CC4)ccc32)cc1
| -0.518514
|
COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(c5nccs5)CC4)ccc32)cc1
| -2.428135
|
COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(c5ccc(C#N)cc5)CC4)ccc32)cc1
| -2.158362
|
COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(c5ccccc5O)CC4)ccc32)cc1
| -3.04454
|
COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C5CC5)CC4)ccc32)cc1
| -1.477121
|
COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C(C)C)CC4)ccc32)cc1
| -0.986772
|
CCN1CCN(CCCOc2ccc3c(c2)CN(C)CC3c2ccc(OC)cc2)CC1
| -1.079181
|
COc1ccc(C2CN(C)Cc3cc(OCCCN(C4CC4)C4CC4)ccc32)cc1
| -0.869232
|
COc1ccc(C2CN(C)Cc3cc(OCCCNC4CC4)ccc32)cc1
| -1.579784
|
CCN(CC)CCCOc1ccc2c(c1)CN(C)CC2c1ccc(OC)cc1
| -0.230449
|
CCNCCCOc1ccc2c(c1)CN(C)CC2c1ccc(OC)cc1
| -1.672098
|
COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(F)(F)C4)ccc32)cc1
| -0.977724
|
COc1ccc(C2CN(C)Cc3cc(OCCCN4CC(F)(F)C4)ccc32)cc1
| -1.838849
|
COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC4)ccc32)cc1
| -0.60206
|
COc1ccc(C2CN(C)Cc3cc(OCCCN4CCS(=O)(=O)CC4)ccc32)cc1
| -2.025306
|
COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(C(F)(F)F)CC4)ccc32)cc1
| -1.60206
|
COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(C#N)CC4)ccc32)cc1
| -0.869232
|
COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(CO)CC4)ccc32)cc1
| -0.977724
|
COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(O)CC4)ccc32)cc1
| -1.041393
|
COc1ccc(C2CN(C)Cc3cc(OCCCN4CCCC(F)(F)C4)ccc32)cc1
| -1.146128
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.