SMILES
stringlengths 16
156
| Ki
float64 -4.8
1.85
|
|---|---|
COc1cccc2c1O[C@@H](CN1C3C=C(c4cccc5ccccc45)CC1CC3)CO2
| -2.552668
|
COc1cccc2c1O[C@@H](CN1C3C=C(c4cccc5cccnc45)CC1CC3)CO2
| -2.48728
|
CCN(CC)CCc1c[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc12
| -1.431364
|
NCCc1c[nH]c2ccc(OCCCCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc12
| -1.201397
|
COc1cccc2c1O[C@@H](CN1[C@H]3CC[C@@H]1C[C@@](O)(c1ccccn1)C3)CO2
| -1.662758
|
CCOc1cccc2c1O[C@@H](CN1[C@H]3CC[C@@H]1C[C@@](O)(c1ccccn1)C3)CO2
| -1.789581
|
OC(CNCCCCCCNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)COc1cccc2ccccc12
| -2.592177
|
COc1ccc(CNC(=O)/C=C/c2ccc3[nH]cc(CCN(C)C)c3c2)cc1
| -0.113943
|
CS(=O)(=O)Nc1ccc(N2CCN(C(=O)COc3ccc4[nH]cc(CCN)c4c3)CC2)cc1
| -1.838219
|
CS(=O)(=O)Nc1ccc(N2CCN(C(=O)CCCCCOc3ccc4[nH]cc(CCN)c4c3)CC2)cc1
| -1.0086
|
N#Cc1ccccc1N1CCN(C(=O)COc2ccc3[nH]cc(CCN)c3c2)CC1
| -1.176091
|
O=C(NCCN1CCN(c2cccc3c2OCC(CO)O3)CC1)c1ccc(F)cc1
| -0.462398
|
NCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4ccccc4[N+](=O)[O-])CC3)cc12
| -0.716003
|
O=C(N[C@@H](Cc1ccccc1)CN1CCN(c2nsnc2Cl)CC1)C1CCCCC1
| 0.09691
|
CN(C(=O)C1CCCCC1)[C@H](Cc1ccccc1)CN1CCN(c2nsnc2Cl)CC1
| -0.653213
|
O=C(N[C@@H](Cc1ccccc1)CN1CCN(c2nsnc2Cl)CC1)c1ccncc1
| -2.628389
|
COc1nsnc1N1CCN(C[C@@H](Cc2ccccc2)N(C)C(=O)c2ccccc2)CC1
| -0.995635
|
CCCN1CC[C@H]2c3c(ccc4ccoc34)CC[C@H]21
| -0.591065
|
CCCN(CCC)C1CCc2c(ccc3ccoc23)C1
| -2.322219
|
CCCN(CCC)C1CCc2c(O)cccc2C1
| -2.536558
|
CCCN(CCC)C1CCc2ccc3occc3c2C1
| -0.892095
|
CCCN(CCC)C1CCc2ccc3ccoc3c2C1
| -0.78533
|
COc1nsnc1N1CCN(C[C@@H](Cc2ccccc2)N(C)C(=O)C2CCCCC2)CC1
| -0.176091
|
COc1nsnc1N1CCN(C[C@@H](Cc2cccnc2)NC(=O)C2(C)CCCCC2)CC1
| -0.477121
|
CCCN(CCC)C1CCc2ccc(O)cc2C1
| -1.672098
|
CCCN(CCC)[C@@H]1CCc2c(ccc3ccoc23)[C@@H]1C
| -2.079181
|
O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2s1
| -2.556303
|
COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1
| -1.908485
|
COc1ccccc1N1CCN(CCCCNC(=O)c2cccn3nccc23)CC1
| -1.041393
|
COc1ccccc1N1CCN(CCCCNC(=O)c2ccn3nccc3c2)CC1
| -1.176091
|
COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccnn3c2)CC1
| -1.278754
|
COc1ccccc1N1CCN(CCCCNC(=O)c2cnn3ccccc23)CC1
| -1.146128
|
COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3s2)CC1
| -1.612784
|
COc1ccccc1N1CCN(CCCCNC(=O)c2cccc3ccnn23)CC1
| -1.342423
|
COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccn3n2)CC1
| -1.380211
|
COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3o2)CC1
| -1.230449
|
NCCc1c[nH]c2ccc(OCCNC(=O)COc3ccc4[nH]cc(CCN)c4c3)cc12
| -0.342423
|
CCCN(CCC)[C@H]1CCc2c(F)ccc(O)c2C1
| -1.939519
|
O=C1c2ccccc2CCCN1CCN1CCC(n2c(O)nc3cc(F)ccc32)CC1
| -2.68
|
NCCc1c[nH]c2ccc(OCC(=O)N3CCC(C4CCN(C(=O)COc5ccc6[nH]cc(CCN)c6c5)CC4)CC3)cc12
| -0.60206
|
NCCc1c[nH]c2ccc(OCCCCCCOc3ccc4[nH]cc(CCN)c4c3)cc12
| -0.255273
|
CN1CCc2ccc3c4c2[C@H]1Cc1cccc(c1-4)C3
| -1.609594
|
NCCc1c[nH]c2ccc(OCCCCCCNS(=O)(=O)c3ccc(-c4ccc(S(=O)(=O)NCCCCCCOc5ccc6[nH]cc(CCN)c6c5)cc4)cc3)cc12
| -0.220108
|
CN1CCc2cccc3c2[C@H]1Cc1ccccc1-3
| -1.90309
|
NCCc1c[nH]c2ccc(OCC(=O)NCCCNC(=O)COc3ccc4[nH]cc(CCN)c4c3)cc12
| -0.934498
|
Cc1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
| -1.158362
|
NCCc1c[nH]c2ccc(OCC(=O)Nc3ccc(NC(=O)COc4ccc5[nH]cc(CCN)c5c4)cc3)cc12
| -0.608526
|
NCCc1c[nH]c2ccc(OCc3ccccc3COc3ccc4[nH]cc(CCN)c4c3)cc12
| -0.633468
|
NCCc1c[nH]c2ccc(OCCOc3ccc4[nH]cc(CCN)c4c3)cc12
| -1.155336
|
NCCc1c[nH]c2ccc(OCCN3CCN(C(=O)COc4ccc5[nH]cc(CCN)c5c4)CC3)cc12
| -0.977724
|
NCCc1c[nH]c2ccc(OCc3cccc(COc4ccc5[nH]cc(CCN)c5c4)c3)cc12
| -0
|
NCCc1c[nH]c2ccc(OCC(=O)N3CCN(C(=O)COc4ccc5[nH]cc(CCN)c5c4)CC3)cc12
| -1.30103
|
NCCc1c[nH]c2ccc(OCc3ccc(COc4ccc5[nH]cc(CCN)c5c4)cc3)cc12
| -0.20412
|
NCCc1c[nH]c2ccc(OCCNC(=O)NCCOc3ccc4[nH]cc(CCN)c4c3)cc12
| -0.342423
|
NCCc1c[nH]c2ccc(OCCN3CCN(CCOc4ccc5[nH]cc(CCN)c5c4)CC3)cc12
| -0.977724
|
NCCc1c[nH]c2ccc(OCC(=O)Nc3ccc(N4CCN(C(=O)COc5ccc6[nH]cc(CCN)c6c5)CC4)cc3)cc12
| -0.991226
|
[N-]=[N+]=Nc1cccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
| -0.30103
|
Nc1ccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1I
| -1.290035
|
CCN(CC)CCc1c[nH]c2ccccc12
| -1.672098
|
CCN(CC)CCc1c[nH]c2ccc(OC)cc12
| -0.230449
|
[N-]=[N+]=Nc1ccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1I
| -1.276462
|
CN(C)CCc1c[nH]c2cc(F)cc(O)c12
| -2.056905
|
CCN(CC)CCc1c[nH]c2cc(F)ccc12
| -2.40824
|
COc1cc2c(CCN(C)C)c[nH]c2cc1F
| -1.926857
|
Nc1cccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
| -0.653213
|
CCN(CC)CCc1c[nH]c2cccc(O)c12
| -1.690196
|
CN(C)CCc1c[nH]c2c(F)ccc(O)c12
| -2.079181
|
N#Cc1cc(CN2CCN(c3ccccc3)CC2)c[nH]1
| -2.70757
|
CCc1ccc2[nH]cc(CCN(C)C)c2c1
| -1.176091
|
CCCCCOc1ccc2[nH]cc(CCN)c2c1
| -1.623249
|
CCCCCCCCCOc1ccc2[nH]cc(CCN(C)C)c2c1
| -2.759668
|
CCCCCCCCCOc1ccc2[nH]cc(CCNCCCC)c2c1
| -3.190332
|
C#Cc1c[nH]c(CN2CCN(c3ccccc3)CC2)c1
| -2.431364
|
CCCOc1ccc2[nH]cc(CCN)c2c1
| -1.944483
|
c1ccc(-c2c[nH]c(CN3CCN(c4ccccc4)CC3)c2)cc1
| -2.897627
|
COc1ccc2[nH]cc(CCN)c2c1
| -0.50515
|
CC(C)(C)CCCCCCCOc1ccc2[nH]cc(CCN)c2c1
| -1.799341
|
CC(C)(C)CCCCCCOc1ccc2[nH]cc(CCN)c2c1
| -2.963788
|
O=C1Nc2cccc3c2C1(CCCCN1CCc2sccc2C1)CCC3
| -2.709999
|
NCCc1c[nH]c2ccc(OCCCCC3CCCCC3)cc12
| -2.90309
|
CCCCCCCCC(=O)Oc1ccc2[nH]cc(CCN(C)C)c2c1
| -0.968483
|
CCCCCCCOc1ccc2[nH]cc(CCN)c2c1
| -1.579784
|
CC(C)CCCCCCOc1ccc2[nH]cc(CCN)c2c1
| -3.071882
|
CCC(=O)Oc1ccc2[nH]cc(CCN(C)C)c2c1
| -2.607455
|
CCCCCCCCCCc1ccc2[nH]cc(CCN)c2c1
| -3.361728
|
N#Cc1c[nH]c(CN2CCN(c3ccccc3)CC2)c1
| -2.653213
|
CN1C(=O)C2(CCCCN3CCc4sccc4C3)CCCc3cccc1c32
| -2.890002
|
CCc1ccc2[nH]cc(CCN)c2c1
| -1.30103
|
CC(=O)c1ccc2[nH]cc(CCN)c2c1
| -0.113943
|
O=C1CC2(CCCC2)CC(=O)N1CCN1CCCN(c2ccccc2Cl)CC1
| 0.468521
|
NCCc1c[nH]c2ccc(C(N)=O)cc12
| 0.313811
|
CN(CCN1C(=O)CC2(CCCC2)CC1=O)CCN(C)c1cc(Cl)ccc1Cl
| -2.636187
|
CC1CN(c2ccccc2[N+](=O)[O-])CCN1CCN1C(=O)CC2(CCCC2)CC1=O
| -1.935759
|
COc1ccc2[nH]cc(CC(C)N)c2c1
| -0.662758
|
O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccccc2Br)CC1
| -0.11059
|
CC1CN(c2ccccc2[N+](=O)[O-])CC(C)N1CCN1C(=O)CC2(CCCC2)CC1=O
| -2.601191
|
COc1ccccc1N1CCN(CCN2C=CC3(CCCC3)CC2=O)CC1
| -0.584331
|
O=C1CC2(CCCC2)CC(=O)N1CCN1CCC(c2ccccc2)CC1
| -1.4133
|
O=C1CC2(CCCC2)CCN1CCN1CCN(c2ccccc2Cl)CC1
| -0.025306
|
CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccccc2)[C@]2(O)O[C@@](C)(NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)C(=O)N12
| 1.199971
|
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