SMILES
stringlengths 18
150
| Ki
float64 -4.86
1.89
|
|---|---|
C/C(=C\c1ccccc1)CN1CCN(C[C@@H]2ON=C3c4ccc(OC(=O)c5ccncc5)cc4OC[C@H]32)CC1
| -1.113943
|
CN(C)Cc1ccccc1Oc1ccc(I)cc1CO
| 0.920819
|
CN(C)Cc1ccccc1Oc1ccc(I)cc1N
| 0.567833
|
CN(C)Cc1ccccc1Cc1ccc(I)cc1N
| -1.686636
|
Cc1ccc(Sc2ccccc2CN(C)C)c(N)c1
| -0.09691
|
CN(C)Cc1ccccc1Sc1ccccc1N
| -0.201397
|
C=Cc1ccc(Sc2ccccc2CN(C)C)c(N)c1
| -0.049218
|
CCc1ccc(Sc2ccccc2CN(C)C)c(N)c1
| 0.309804
|
CN(C)Cc1ccccc1Sc1ccc(CO)cc1N
| 0.244125
|
CN(C)Cc1ccccc1Sc1ccc(CCO)cc1N
| -1.703979
|
CN(C)Cc1ccccc1Sc1ccc(CCF)cc1N
| -0.71307
|
CN(C)Cc1ccccc1Sc1ccc(CCCO)cc1N
| -1.965013
|
CN(C)Cc1ccccc1Sc1ccc(CCCF)cc1N
| -0.782831
|
CNC(=O)c1ccccc1Sc1ccccc1[N+](=O)[O-]
| -1.921322
|
CNC(=O)c1ccccc1Sc1ccc(C)cc1[N+](=O)[O-]
| -0.287802
|
CCc1ccc(Sc2ccccc2CNC)c(N)c1
| -0.30963
|
CNCc1ccccc1Sc1ccc(CO)cc1N
| -1.179264
|
Cc1cc(N)c(Sc2ccccc2CN(C)C)cc1F
| -2.25358
|
CN(C)Cc1ccccc1Sc1ccc(F)cc1N
| -0.164353
|
CN(C)Cc1ccccc1Sc1ccc(CF)cc1N
| -0.017033
|
Cc1ccc(Sc2ccccc2CN)c(N)c1
| -1.477121
|
CCNCc1ccccc1Sc1ccc(C)cc1N
| -1.846337
|
Cc1ccc(Sc2ccccc2CNCCF)c(N)c1
| -1.85309
|
CCCNCc1ccccc1Sc1ccc(C)cc1N
| -3.337858
|
Cc1ccc(Sc2ccccc2CNCCCF)c(N)c1
| -2.71433
|
C=CCNCc1ccccc1Sc1ccc(C)cc1N
| -1.907949
|
CN(C)CCCc1c[nH]c2ccc(C#N)cc12
| -0.30103
|
CN(C)CCCc1c[nH]c2ccc(F)cc12
| -0.60206
|
CN(C)C[C@H]1C[C@@H]1c1c[nH]c2c(C#N)cccc12
| 0.236572
|
CN(C)C[C@H]1C[C@@H]1c1c[nH]c2cc(C#N)ccc12
| -0.869232
|
CN(C)C[C@H]1C[C@@H]1c1c[nH]c2c(F)cccc12
| -1
|
CN(C)C[C@H]1C[C@@H]1c1c[nH]c2cc(F)ccc12
| -1.579784
|
CN(C)C[C@H]1C[C@@H]1c1c[nH]c2cccc(F)c12
| -1.770852
|
CN(C)C[C@H]1C[C@@H]1c1cn(C)c2ccc(C#N)cc12
| -0.812913
|
CCn1cc([C@H]2C[C@@H]2CN(C)C)c2cc(C#N)ccc21
| -0.255273
|
O=C(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(c1ccc(F)cc1)C1CCNCC1
| -2.400002
|
Cc1cc(C)cc(OCC(=O)N(c2ccc(Cl)c(Cl)c2)C2CCNCC2)c1
| -1.499962
|
OC(CCc1ccccc1)CN1CCC2(CC1)OCc1c2ccc2ccccc12
| -1
|
CCCC1(CCCNC)Cc2ccccc2N(c2ccc(C)cc2)C1=O
| -2.20412
|
CCC1(CCCNC)Cc2cc(Cl)ccc2N(c2ccc(C)cc2)C1=O
| -2.10721
|
Fc1cc2c(c(OCCNCCCc3c[nH]c4ccc(F)cc34)c1)OCCC2
| 0.30103
|
CC(COc1ccc2c(c1)NC(=O)CO2)NCC(O)COc1cccc2[nH]ccc12
| -1.700011
|
Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
| -0.800029
|
O=C1COc2ccc(OCCNCCCOc3cccc4[nH]ccc34)cc2N1
| -1.899985
|
COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N2C
| -1.079181
|
CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC(=O)NCCOC(=O)[C@@H]4C5CCC(C[C@@H]4c4ccc(Cl)c(Cl)c4)N5C)cc3S(=O)(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1
| -3.173186
|
CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NC[C@H]4CC[C@H](C(=O)NCCN5C6CCC5[C@@H](C(=O)OC)[C@@H](c5ccc(Cl)c(Cl)c5)C6)CC4)cc3S(=O)(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1
| -2.848189
|
CN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
| -3.513218
|
Fc1ccc(C(N[C@@H]2C[C@@H]3CC[C@H](C2)N3CCc2c[nH]c3ccccc23)c2ccc(F)cc2)cc1
| -2.540329
|
NCCN1[C@H]2CC[C@@H]1C[C@H](NC(c1ccc(F)cc1)c1ccc(F)cc1)C2
| -4.037426
|
O=C(CCN1[C@H]2CC[C@@H]1C[C@H](NC(c1ccc(F)cc1)c1ccc(F)cc1)C2)Nc1ccccc1
| -2.783904
|
Fc1ccc(C(N[C@@H]2C[C@@H]3CC[C@H](C2)N3CCCCc2ccccc2)c2ccc(F)cc2)cc1
| -2.700704
|
CCCCN1[C@H]2CC[C@@H]1C[C@H](NC(c1ccc(F)cc1)c1ccc(F)cc1)C2
| -3.421604
|
C=CCN1[C@H]2CC[C@@H]1C[C@H](NC(c1ccc(F)cc1)c1ccc(F)cc1)C2
| -3.593286
|
Fc1ccc(C(N[C@@H]2C[C@@H]3CC[C@H](C2)N3)c2ccc(F)cc2)cc1
| -3.618048
|
CN(C(c1ccc(F)cc1)c1ccc(F)cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2C
| -4.235528
|
CN1[C@H]2CC[C@@H]1C[C@H](NC(c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1)C2
| -3.478566
|
CN1[C@H]2CC[C@@H]1C[C@H](NC(c1ccccc1)c1ccc(Cl)cc1)C2
| -4.133539
|
CN1[C@H]2CC[C@@H]1C[C@H](NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C2
| -3.621176
|
Cn1c(=O)cnn(CCCCN2CCN(c3cccc4ccc(O[11CH3])cc34)CC2)c1=O
| -3.788451
|
CCCC(C(=O)c1ccc(Cl)c(Cl)c1)N1CCCCC1
| -3.390935
|
CCCCNC(CCC)C(=O)c1ccc(Cl)c(Cl)c1
| -3.705864
|
C=CCC(C(=O)c1ccc(Cl)c(Cl)c1)N1CCCC1
| -3.025306
|
Cc1ccc(C(=O)C(CC(C)C)N2CCCC2)cc1
| -3.457882
|
CCC(C(=O)c1ccc(Cl)c(Cl)c1)N1CCCC1
| -2.908485
|
CCCC(CN1CCCC1)C(=O)c1ccc(Cl)c(Cl)c1
| -2.799341
|
CCCC(CN1CCCC1)C(=O)c1ccc(C)cc1
| -3.612784
|
CCC(CC(=O)c1ccc(Cl)c(Cl)c1)N1CCCC1
| -3.591065
|
CCCC(C(=O)c1ccc(-c2cccs2)cc1)N1CCCC1
| -3.521138
|
CCCC(C(=O)c1ccc(-c2ccco2)cc1)N1CCCC1
| -3.522444
|
CCCC(C(=O)c1ccc(OC)c(OC)c1)N1CCCC1
| -3.872739
|
CCCC(C(=O)c1ccc(Cl)c(Cl)c1)N1CCCC1
| -2.298853
|
CCCC(C(=O)c1ccc2ccccc2c1)N1CCCC1
| -1.519828
|
CCCC(C(=O)c1cccc(C)c1)N1CCCC1
| -3.770852
|
CCCC(C(=O)c1ccccc1C)N1CCCC1
| -3.570543
|
CC#Cc1ccc(C(=O)C(CCC)N2CCCC2)cc1
| -3.826075
|
CCCC(C(=O)c1ccc(C(F)(F)F)cc1)N1CCCC1
| -2.981819
|
CCCC(C(=O)c1ccc(C(=O)OC)cc1)N1CCCC1
| -3.562293
|
CCCC(C(=O)c1ccc(OC)cc1)N1CCCC1
| -3.61066
|
CCCC(C(=O)c1ccc([N+](=O)[O-])cc1)N1CCCC1
| -3.390935
|
CCCC(C(=O)c1cccc(I)c1)N1CCCC1
| -3.146128
|
CCCC(C(=O)c1ccc(I)cc1)N1CCCC1
| -2.478566
|
CCCC(C(=O)c1ccc(Br)cc1)N1CCCC1
| -2.919078
|
Cc1ccc(Nc2ccccc2CN(C)C)c(N)c1
| -1.011993
|
Cc1ccc(Oc2ccccc2CN(C)C)c(N)c1
| 0.275724
|
Cc1ccc([S+](O)c2ccccc2CN(C)C)c(N)c1
| -0.618048
|
Cc1cc2c(OC[C@@H](O)CN3CC[C@@H](c4cc5cc(F)ccc5s4)C[C@@H]3C)cccc2[nH]1
| 0.619789
|
COc1ccc2cc([C@@H]3CCN(C[C@H](O)COc4cccc5[nH]ccc45)[C@@H](C)C3)sc2c1
| -0.041393
|
Cc1cccc2sc([C@@H]3CCN(C[C@H](O)COc4cccc5[nH]ccc45)[C@@H](C)C3)cc12
| 0.356547
|
C[C@H]1C[C@H](c2cc3cc(Cl)ccc3s2)CCN1C[C@H](O)COc1cccc2[nH]ccc12
| 0.236572
|
C[C@H]1C[C@H](c2cc3ccc(F)cc3s2)CCN1C[C@H](O)COc1cccc2[nH]ccc12
| 0.508638
|
C[C@H]1C[C@H](c2cc3ccccc3s2)CCN1C[C@H](O)COc1cccc2[nH]ccc12
| 0.29243
|
O[C@H](COc1cccc2[nH]ccc12)CN1CCC(c2cc3ccc(F)cc3s2)CC1
| -0.298853
|
COc1cccc2sc(C3CCN(C[C@H](O)COc4cccc5[nH]c(C)cc45)CC3)cc12
| -1.708931
|
COc1cccc2sc(C3CCN(C[C@H](O)COc4cccc5[nH]ccc45)CC3)cc12
| -1.101403
|
CC(C)CN(Cc1ccccc1)C1CCNCC1
| -0.924279
|
Cc1ccc(CN(CC(C)C)C2CCNCC2)cc1
| 0.004365
|
COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2ccc(C)cc2)CC1
| -2.30103
|
COc1nc(NCCCN2CCOCC2)nc(OC)c1NC(=O)c1ccc(Oc2cc3c(cc2C)CCC3(C)C)o1
| -3.155336
|
CN1C2CCC1C1COC(=O)CCSCCC(=O)Nc3ccc(cc3)C1C2
| -3.217484
|
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