SMILES
stringlengths 19
95
| Ki
float64 -5
1.31
|
|---|---|
CCOC(=O)N(O)CCC#Cc1ccc(OCCCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
| -0.770115
|
CC(C)OC(=O)N(O)CCC#Cc1ccc(OCCCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
| -0.980003
|
NC(=O)N(O)CCC#Cc1ccc(OCCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1
| -1.278754
|
NC(=O)N(O)CCC#Cc1ccc(OCCCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1
| -1.146128
|
NC(=O)N(O)CCC#Cc1ccc(OCCCCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1
| -1.69897
|
Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1
| -0.092721
|
NC(=O)N(O)CCC#Cc1ccc(OCCN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1
| -2.4843
|
NC(=O)N(O)CCC#Cc1ccc(OCCCN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1
| -0.954243
|
NC(=O)N(O)CCC#Cc1ccc(OCCCCN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1
| -1.477121
|
NC(=O)N(O)CCC#Cc1ccc(OCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
| -2.469822
|
NC(=O)N(O)CCC#Cc1ccc(OCCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
| -2.037426
|
CN1CCN2c3ncccc3Cc3ccccc3C2C1
| -0.20412
|
CN1CCN2c3ccccc3Cc3ccccc3C2C1
| 0.028029
|
CN(C)C[C@H]1CC2c3ccccc3Oc3ccc(Br)cc3[C@H]2O1
| -1.623249
|
CN(C)C/C=C1\c2ccccc2COc2ccc(CC(=O)O)cc21
| -1.041393
|
O=C(O)Cc1ccc2c(c1)/C(=C\CN1CCC(Cc3ccccc3)CC1)c1ccccc1CO2
| -1.30103
|
CN(CCCCc1c[nH]cn1)CCC(c1ccc(Cl)cc1)c1ccccn1
| -0.845098
|
Cn1c(=O)cnn(CCCCN2CCN(c3cccc4ccc(O[11CH3])cc34)CC2)c1=O
| -2.176091
|
COc1cccc(N2CCN(CCCCn3ncc(=O)n(C)c3=O)CC2)c1
| -2.923762
|
O=C(CCCN1C2CCC1CC(O)(c1ccc(Cl)cc1)C2)c1ccc(F)cc1
| -3.943495
|
CN1CCN(C2=Nc3ccc(Cl)cc3Oc3ccccc32)CC1
| -0.889974
|
COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4ccc(F)cc4)CC3)[C@@H]1CO2
| -1.869232
|
CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1OC
| -2.795185
|
CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)ccc1Cl
| -2.431364
|
O=C(c1ccc(F)cc1F)N1CCN(c2ccc(OCCCN3CCCC3)cc2)C(=O)C1
| -3.299999
|
CC1NC(N)=Nc2cccc(Cl)c21
| -3.041393
|
CC1NC(N)=Nc2ccc(Cl)c(Cl)c21
| -0.90309
|
N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3ccnc4ccccc34)CC1)C2
| -2.800002
|
Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc6oc(-c7cc(C)nn7C)nc6c5CC4)n3C)cccc2n1
| -3
|
Cc1nc(C)c(-c2nnc(SCCCN3CCc4ccc5oc(C(F)(F)F)nc5c4CC3)n2C)s1
| -3
|
Cn1c(SCCCN2CCc3ccc4oc(C(F)(F)F)nc4c3CC2)nnc1-c1ccccc1
| -3.100002
|
Cc1ccc(-c2nnc(SCCCN3CCc4ccc5oc(C(F)(F)F)nc5c4CC3)n2C)cn1
| -3.299999
|
Cc1cnc(-c2nnc(SCCCN3CCc4ccc5oc(C(F)(F)F)nc5c4CC3)n2C)cn1
| -3.199999
|
Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc6oc(C(F)(F)C(F)(F)F)nc6c5CC4)n3C)cccc2n1
| -3.299999
|
Cc1ncoc1-c1nnc(SCCCN2CCc3ccc4oc(C(C)(F)F)nc4c3CC2)n1C
| -3.199999
|
Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc6oc(C(F)(F)F)nc6c5CC4)n3C)cccc2n1
| -2.700002
|
CCc1nc2c3c(ccc2o1)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
| -2.700002
|
Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc(-c6cc(C)nn6C)cc5CC4)n3C)cccc2n1
| -2.900001
|
Cc1ccc2c(-c3nnc(SCCCN4CCc5nc6cc(C(F)(F)F)ccn6c5CC4)n3C)cccc2n1
| -2.900001
|
Cc1ccc2c(-c3nnc(SCCCN4CCc5nc6ccccn6c5CC4)n3C)cccc2n1
| -3.299999
|
Cc1ccc2c(-c3nnc(SCCCN4CCc5nc6ccc(Cl)cn6c5CC4)n3C)cccc2n1
| -3
|
CCc1nc2ccc3c(c2s1)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
| -2.600003
|
Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc6nc(C)sc6c5CC4)n3C)cccc2n1
| -2.400002
|
Cc1cnc(-c2nnc(SCCCN3CCc4ccc5c(C)noc5c4CC3)n2C)cn1
| -3.400001
|
Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc6nc(C(C)(F)F)oc6c5CC4)n3C)cccc2n1
| -3.199999
|
Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc6nc(C(F)(F)F)oc6c5CC4)n3C)cccc2n1
| -3.6
|
Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6c(cc5CC4)OCC(=O)N6)n3C)cccc2n1
| -2.200002
|
CC(=O)N1CCOc2cc3c(cc21)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
| -3
|
Cc1ncoc1-c1nnc(SCCCN2CCc3cc4c(cc3CC2)N(C)C(=O)CO4)n1C
| -3.299999
|
Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6c(cc5CC4)N(C)C(=O)CO6)n3C)cccc2n1
| -2.400002
|
Cc1ncoc1-c1nnc(SCCCN2CCc3cc4c(cc3CC2)OCC(=O)N4)n1C
| -3.299999
|
Cc1noc2cc3c(cc12)CCN(CCCSc1nnc(-c2ccc(C(F)(F)F)cc2)n1C)CC3
| -2.800002
|
CCc1noc2cc3c(cc12)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
| -2.099991
|
Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6onc(C)c6cc5CC4)n3C)cccc2n1
| -2
|
Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6ncoc6cc5CC4)n3C)cccc2n1
| -3.400001
|
Cc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2ocnc2C)n1C)CC3
| -3.400001
|
Cc1ccc2c(-c3nnc(SCCC(C)N4CCc5cc6nc(C)oc6c(Br)c5CC4)n3C)cccc2n1
| -3
|
Cc1ccc2c(-c3nnc(SCCCCN4CCc5cc6nc(C(F)(F)F)oc6c(C)c5CC4)n3C)cccc2n1
| -3.400001
|
Cc1ccc2c(-c3nnc(SCCCCN4CCc5cc6nc(C(F)(F)F)oc6c(Br)c5CC4)n3C)cccc2n1
| -3.100002
|
CCc1nc2cc3c(c(Br)c2o1)CCN(CCCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
| -3.299999
|
Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(C(C)(C)C)oc6c(C)c5CC4)n3C)cccc2n1
| -3.199999
|
Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(C(C)(C)C)oc6c(Br)c5CC4)n3C)cccc2n1
| -3
|
Cc1nc2cc3c(cc2s1)CCN(CCCSc1nnc(-c2ocnc2C)n1C)CC3
| -3.199999
|
Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(C)sc6cc5CC4)n3C)cccc2n1
| -3
|
CCc1nn(C)c2cc3c(cc12)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
| -2.800002
|
Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6c(cc5CC4)C(=O)N(C)C6)n3C)cccc2n1
| -3.5
|
Cc1cc2c(-c3nnc(SCCCN4CCc5ccc(-c6cc(C)nn6C)cc5CC4)n3C)cccc2cn1
| -2.900001
|
CN1CCN(c2nc3ccccc3nc2Cc2ccccc2)CC1
| -2.87
|
COc1cc(Cl)ccc1O[C@H](c1ccccc1)[C@H]1CNCCO1
| -1.414973
|
COc1cc(F)ccc1O[C@H](c1ccccc1)[C@H]1CNCCO1
| -1
|
c1ccc([C@@H](Oc2cccc3c2OCC3)[C@H]2CNCCO2)cc1
| -1
|
Fc1cccc(O[C@H](c2ccccc2)[C@H]2CNCCO2)c1F
| -1
|
Cc1cc(F)ccc1O[C@H](c1ccccc1)[C@H]1CNCCO1
| -1
|
Fc1ccc(O[C@H](c2ccccc2)[C@H]2CNCCO2)c(Cl)c1
| -1
|
[3H]C([3H])([3H])Oc1cc(I)c(OC)cc1CCNCc1ccccc1OC([3H])([3H])[3H]
| -2.276462
|
CNC(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
| -0.623249
|
COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
| -0.147505
|
Nc1nc2c(c(N3CCNCC3)n1)CCC1=C2[C@@H]2CCCC[C@@H]2O1
| -3.55
|
COc1c(OCCF)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
| -2.974972
|
COc1c(OCCF)cccc1C(O)C1CCN(CCc2ccc(C)cc2)CC1
| -2.642465
|
COc1c(OCCF)cccc1C(=O)C1CCN(CCc2ccc(C)cc2)CC1
| -2.822822
|
Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1
| -0.20412
|
O=C(CCCN1C2CCC1CN(c1ccc(Cl)cc1)CC2)c1ccc(F)cc1
| -3.006038
|
O=C(CCCN1CCCN(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
| -2.275542
|
O=C(CCCN1CCN(c2ncccn2)CC1)c1ccc(F)cc1
| -2.959947
|
O=C(CCCN1C2CCC1CC(c1ccccc1)C2)c1ccc(F)cc1
| -2.988336
|
O=C(CCCN1C2CCC1CC(O)(c1ccccc1)C2)c1ccc(F)cc1
| -2.803047
|
O=C(CCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
| -2.197556
|
CN1CCN(c2nc(NCc3ccoc3)c3cc(Cl)ccc3n2)CC1
| -1.989983
|
CN(C)CCC=C1c2ccccc2CCc2ccccc21
| 0.077015
|
CN(CCC=C1c2ccccc2CCc2ccccc21)C(=O)Cc1ccc(OCCCN2CCCCC2)cc1
| -2.747412
|
CN(CCC=C1c2ccccc2CCc2ccccc21)C(=O)c1ccc(OCCCN2CCCCC2)cc1
| -2.836324
|
CN(CCC=C1c2ccccc2CCc2ccccc21)Cc1ccc(OCCCN2CCCCC2)cc1
| -1.897627
|
CNCCCC12CCC(c3ccccc31)c1ccccc12
| -0.128884
|
CN(CCCC12CCC(c3ccccc31)c1ccccc12)Cc1ccc(OCCCN2CCCCC2)cc1
| -1.60206
|
CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
| -0.491852
|
CN(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(OCCCN2CCCCC2)cc1
| -2.311754
|
CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21
| -0.574031
|
CN(CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(OCCCN2CCCCC2)cc1
| -2.469822
|
Clc1ccc2c(c1)N=C(N1CCN(Cc3ccc(OCCCN4CCCCC4)cc3)CC1)c1ccccc1N2
| -2.278754
|
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