SMILES
stringlengths 13
165
| Ki
float64 -4.93
1.6
|
|---|---|
CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1cccc(Cl)c1
| 0.045757
|
CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1cccc(OC)c1
| -0
|
CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1cccc(C#N)c1
| 0.154902
|
c1ccc(COc2ccc(CCN3CCCC3)cc2)cc1
| -0.69897
|
c1ccc2cc(CCN3CCCC3)ccc2c1
| -1.477121
|
Cc1oc(-c2ccccc2)nc1CCN1CCCC1
| -1.414973
|
COc1ccc2[nH]c(CCN3CCCC3)cc2c1
| -2.361728
|
c1ccc2[nH]c(CCN3CCCC3)cc2c1
| -2.340444
|
COc1ccc(CCN2CCCC2)cc1
| -1.612784
|
COc1cccc(CCN2CCCC2)c1
| -2.414973
|
COc1ccccc1CCN1CCCC1
| -2.531479
|
Cc1ccc(CCN2CCCC2)cc1
| -1.908485
|
Cc1cccc(CCN2CCCC2)c1
| -2.30103
|
Cc1cc(C)c(CCN2CCCC2)c(C)c1
| -2.60206
|
Oc1ccccc1CCN1CCCC1
| -2.431364
|
O=[N+]([O-])c1ccc(CCN2CCCC2)cc1
| -2.556303
|
c1cc(CCN2CCCC2)sn1
| -2.278754
|
CCc1ccc(CCN2CCCC2)nc1
| -2.361728
|
c1cc(CCN2CCCC2)ccn1
| -2.544068
|
C[C@@H]1CCCN1CCc1cccnc1
| -2.477121
|
C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C)CC[C@]5(C)[C@H]4CC[C@]23CN1C
| -0.724145
|
C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C(=O)OCC(Cl)(Cl)Cl)CC[C@]5(C)[C@H]4CC[C@]23CN1C
| -1.294466
|
CN1C[C@]23CC[C@H]4[C@@H](CC=C5C[C@@H](N(C)C)CC[C@@]54C)[C@@H]2CC[C@@H]3C1=O
| -2.7348
|
CN[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]24CN(C)C(=O)[C@H]2CC[C@@H]34)C1
| -1.579898
|
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]24CN(C)[C@@H](C)[C@H]2CC[C@@H]34)C1
| -0.06032
|
CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]24CN(C)[C@@H](C)[C@H]2CC[C@@H]34)C1
| -0.209783
|
CN[C@@H](C(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]24CN(C)[C@@H](C)[C@H]2CC[C@@H]34)C1)C(C)C
| 0.677781
|
C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)S(=O)(=O)c6ccc(C#N)cc6)CC[C@]5(C)[C@H]4CC[C@]23CN1C
| -1.279325
|
C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)S(=O)(=O)c6ccccc6)CC[C@]5(C)[C@H]4CC[C@]23CN1C
| -0.889918
|
CCS(=O)(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]24CN(C)[C@@H](C)[C@H]2CC[C@@H]34)C1
| -1.369587
|
C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)S(=O)(=O)N(C)C)CC[C@]5(C)[C@H]4CC[C@]23CN1C
| -1.489958
|
C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C(=O)N(C)C)CC[C@]5(C)[C@H]4CC[C@]23CN1C
| -1.699924
|
COC(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]24CN(C)[C@@H](C)[C@H]2CC[C@@H]34)C1
| -1.780173
|
C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)c6ccc(C#N)cc6)CC[C@]5(C)[C@H]4CC[C@]23CN1C
| -0.220108
|
C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C(=O)Cc6cccs6)CC[C@]5(C)[C@H]4CC[C@]23CN1C
| -0.519894
|
C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C(=O)c6ccncc6)CC[C@]5(C)[C@H]4CC[C@]23CN1C
| -1.209783
|
C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C(=O)c6ccc(C#N)cc6)CC[C@]5(C)[C@H]4CC[C@]23CN1C
| -1.599938
|
C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C(=O)c6ccccc6)CC[C@]5(C)[C@H]4CC[C@]23CN1C
| -1.089905
|
C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C(=O)C6CC6)CC[C@]5(C)[C@H]4CC[C@]23CN1C
| -1.780173
|
CC(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]24CN(C)[C@@H](C)[C@H]2CC[C@@H]34)C1
| -2.040701
|
CCN1CCOC(COc2ccc(CN3CCOCC3)cc2)C1
| -2.217484
|
c1cc(OCC2CN(C3CC3)CCO2)ccc1CN1CCOCC1
| -2.025306
|
CN1CCOC(COc2ccc(CN3CCOCC3)cc2)C1
| -3.322219
|
CC(C)N1CCOC(COc2ccc(CN3CCOCC3)cc2)C1
| -1.690196
|
c1cc(OCC2CN(C3CCC3)CCO2)ccc1CN1CCOCC1
| -1.255273
|
c1cc(CN2CCOCC2)cc(OCC2CN(C3CC3)CCO2)c1
| -2.752816
|
CC(C)N1CCOC(COc2cccc(CN3CCOCC3)c2)C1
| -2.0086
|
c1cc(CN2CCOCC2)cc(OCC2CN(C3CCC3)CCO2)c1
| -1.568202
|
CC(C)N1CCOC(COc2ccccc2)C1
| -3.681241
|
CCOc1ccccc1OCC1CN(C(C)C)CCO1
| -3.954243
|
CCOc1ccccc1OCC1CN(C2CCC2)CCO1
| -3.851258
|
CCOc1ccccc1OCC1CN(C2CCCC2)CCO1
| -3.724276
|
c1cc(OCC2CN(C3CCCC3)CCO2)ccc1CN1CCCC1
| -0.342423
|
c1cc(OCC2CN(C3CCCC3)CCO2)ccc1CN1CCCCC1
| -0.39794
|
Fc1ccc2c(c1)nc(-c1ccccn1)n2-c1ccc(OCCCN2CCCCC2)cc1
| 0.187087
|
CC1CC(C)CN(CCCOc2ccc(-n3c(-c4ccccn4)nc4cc(F)ccc43)cc2)C1
| -1.041393
|
Fc1ccc2c(c1)nc(-c1ccccn1)n2-c1ccc(OCCCN2CCOCC2)cc1
| -0.531479
|
Fc1ccc2c(c1)nc(-c1ccccn1)n2-c1ccc(OCCCN2CCC(Cc3ccccc3)CC2)cc1
| -0.30103
|
CN1CCN(CCCOc2ccc(-n3c(-c4ccccn4)nc4cc(F)ccc43)cc2)CC1
| -1.113943
|
Fc1ccc2c(c1)nc(-c1ccccn1)n2-c1ccc(OCCCN2CCCC2)cc1
| -0.079181
|
C[C@@H]1CC[C@@H](C)N1CCCOc1ccc(-n2c(-c3ccccn3)nc3cc(F)ccc32)cc1
| -0.70757
|
CC(C)[C@@H]1CCN(CCCOc2ccc(-n3c(-c4ccccn4)nc4cc(F)ccc43)cc2)C1
| -0.681241
|
Fc1ccc2c(c1)nc(-c1ccccn1)n2-c1ccc(OCCCN2CCSC2)cc1
| -1.30103
|
Fc1ccc2c(c1)nc(-c1ccccn1)n2-c1ccc(OCCCN2CCCCCC2)cc1
| -0.724276
|
CN1CCCN(CCCOc2ccc(-n3c(-c4ccccn4)nc4cc(F)ccc43)cc2)CC1
| -0.556303
|
Fc1ccc2c(c1)nc(-c1ccccn1)n2-c1ccc(OCCCN2CCc3ccccc3C2)cc1
| -2.029384
|
Fc1ccc2c(c1)nc(-c1ccccn1)n2-c1ccc(OCCCN2Cc3cccc4cccc(c34)C2)cc1
| -2.85309
|
OC1CCN(CCCOc2ccc(-n3c(-c4ccccn4)nc4cc(F)ccc43)cc2)CC1
| -0.255273
|
COC(=O)C1CCN(CCCOc2ccc(-n3c(-c4ccccn4)nc4cc(F)ccc43)cc2)CC1
| -1.20412
|
NC(=O)C1CCN(CCCOc2ccc(-n3c(-c4ccccn4)nc4cc(F)ccc43)cc2)CC1
| -1.30103
|
NC(=O)C1CCCN(CCCOc2ccc(-n3c(-c4ccccn4)nc4cc(F)ccc43)cc2)C1
| -1.041393
|
CNCCCOc1ccc(-n2c(-c3ccccn3)nc3cc(F)ccc32)cc1
| -2.004321
|
O=c1[nH]c2cc(F)ccc2n1-c1ccc(OCCCN2CCCCC2)cc1
| -0.939519
|
Fc1ccc2c(c1)[nH]c(=S)n2-c1ccc(OCCCN2CCCCC2)cc1
| -0.90309
|
CCSC1Nc2cc(F)ccc2N1c1ccc(OCCCN2CCCCC2)cc1
| -0.414973
|
CCOC1Nc2cc(F)ccc2N1c1ccc(OCCCN2CCCCC2)cc1
| -1.176091
|
CCCCc1c[nH]cn1
| -1.40002
|
CC1(C)COC(c2cccc(Cc3c[nH]cn3)c2)=N1
| -0.599992
|
Nc1ccc(Cc2c[nH]cn2)cc1
| -2.410001
|
CC(C)(C)C#Cc1ccc(Cc2c[nH]cn2)cc1
| -2.729999
|
Brc1ccc(Cc2c[nH]cn2)cc1
| -2.620001
|
N#Cc1ccc(Cc2c[nH]cn2)cc1
| -2.91
|
CC1(C)COC(c2ccc(Cc3c[nH]cn3)cc2)=N1
| -3.400001
|
CCCC#Cc1cccc(Cc2c[nH]cn2)c1
| -0.499962
|
C(#Cc1cccc2ccccc12)c1cccc(Cc2c[nH]cn2)c1
| -3.24
|
C(#Cc1cccc(Cc2c[nH]cn2)c1)c1ccccc1
| -0.260071
|
CC(C)(C)C#Cc1cccc(Cc2c[nH]cn2)c1
| -0.650016
|
CC(C)(C)CC(=O)c1cccc(Cc2c[nH]cn2)c1
| -1.510009
|
c1cc(Cc2c[nH]cn2)cc(-c2ccncc2)c1
| -2.63
|
c1ccc(-c2cccc(Cc3c[nH]cn3)c2)nc1
| -1.610021
|
c1ccc(-c2cccc(Cc3c[nH]cn3)c2)cc1
| -1.519959
|
c1ccc(Cc2c[nH]cn2)cc1
| -2.209997
|
N#Cc1cccc(Cc2c[nH]cn2)c1
| -2.189995
|
CC1(C)CN=C(c2cccc(Cc3c[nH]cn3)c2)OC1
| -3.400001
|
c1ccc(C[C@@H]2COC(c3cccc(Cc4c[nH]cn4)c3)=N2)cc1
| -1.950024
|
c1cc(Cc2c[nH]cn2)cc(C2=NC(CC3CCCCC3)CO2)c1
| -2.850003
|
c1cc(Cc2c[nH]cn2)cc(C2=NCC3(CCCCC3)O2)c1
| -1.749968
|
c1cc(Cc2c[nH]cn2)cc(C2=NC3(CCCC3)CO2)c1
| -1.599992
|
CC1CC(C)(C)N=C(c2cccc(Cc3c[nH]cn3)c2)O1
| -0.100026
|
CNC(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
| -0.968483
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.