SMILES
stringlengths 13
165
| Ki
float64 -4.93
1.6
|
|---|---|
CCOC(=O)CCN1CCN(c2ccc3c(c2)CN(C(=O)OCc2ccccc2)C3)CC1
| -2.552668
|
CC(C)(C)c1ccc(OCCCN2CCN(c3ncccn3)CC2)cc1
| -3.582858
|
CC(C)(C)c1ccc(OCCCN2CCN(c3ccncc3)CC2)cc1
| -1.20412
|
CC(C)(C)c1ccc(OCCCN2CCN(c3cccnc3)CC2)cc1
| -3.911477
|
CC(C)(C)c1ccc(OCCCN2CCN(c3cnccn3)CC2)cc1
| -3.941511
|
CC(C)(C)c1ccc(OCCCCN2CCN(c3ccccn3)CC2)cc1
| -3.470851
|
CC(C)(C)c1ccc(OCCCCN2CCN(c3cccnc3)CC2)cc1
| -3.534026
|
CC(C)(C)c1ccc(OCCCCN2CCN(c3ccncc3)CC2)cc1
| -1.577492
|
CC(C)(C)c1ccc(OCCCCN2CCN(c3ncccn3)CC2)cc1
| -2.945961
|
CC(C)(C)c1ccc(OCCCCN2CCN(c3cnccn3)CC2)cc1
| -3.738543
|
CCC(C)(C)c1ccc(OCCCN2CCN(c3ccccn3)CC2)cc1
| -3.715669
|
CCC(C)(C)c1ccc(OCCCN2CCN(c3cccnc3)CC2)cc1
| -3.562769
|
CCC(C)(C)c1ccc(OCCCN2CCN(c3ccncc3)CC2)cc1
| -1.485721
|
CCC(C)(C)c1ccc(OCCCN2CCN(c3ncccn3)CC2)cc1
| -3.732796
|
CCC(C)(C)c1ccc(OCCCN2CCN(c3cnccn3)CC2)cc1
| -3.793231
|
CCC(C)(C)c1ccc(OCCCCN2CCN(c3ccccn3)CC2)cc1
| -2.683047
|
CCC(C)(C)c1ccc(OCCCCN2CCN(c3ccncc3)CC2)cc1
| -2.079181
|
CCC(C)(C)c1ccc(OCCCCN2CCN(c3ncccn3)CC2)cc1
| -3.354876
|
CCC(C)(C)c1ccc(OCCCCN2CCN(c3cnccn3)CC2)cc1
| -2.834421
|
CC(C)(C)OC(=O)NCCCCCCn1cc(CCCCN2CCC(c3ccc(-c4cc(C(=O)O)cc5cc(-c6ccc(C(F)(F)F)cc6)ccc45)cc3)CC2)nn1
| -3.44248
|
O=C1/C(=C/c2ccc(OCCCN3CCCCC3)cc2)Cc2cc(OCc3ccc(Br)cc3)ccc21
| -0.812913
|
O=C1/C(=C/c2ccc(OCCCN3CCCCC3)cc2)Cc2ccc(OCc3ccc(Br)cc3)cc21
| -1.50515
|
O=C1/C(=C/c2ccc(OCCCN3CCCCC3)cc2)Cc2cc(F)ccc21
| -0.342423
|
COc1ccc2c(c1)C/C(=C\c1ccc(OCCCN3CCCCC3)cc1)C2=O
| -1.518514
|
COc1ccc2c(c1)C(=O)/C(=C/c1ccc(OCCCN3CCCCC3)cc1)C2
| -1.041393
|
O=C1/C(=C/c2ccc(OCCCN3CCCCC3)cc2)Cc2ccccc21
| -0.322219
|
O=C1/C(=C/c2ccccc2)Cc2cc(OCCCN3CCCCC3)ccc21
| -0.591065
|
O=C1/C(=C/c2ccccc2)Cc2ccc(OCCCN3CCCCC3)cc21
| -1.591065
|
O=C1/C(=C/c2ccccc2)Cc2ccc(OCCN3CCCCC3)cc21
| -2.842609
|
O=C1CCc2cc(OCCCN3CCCCC3)ccc21
| -2.201397
|
O=C1CCc2cc(OCCN3CCCCC3)ccc21
| -2.311754
|
O=C1CCc2cc(OCCN3CCCC3)ccc21
| -2.537819
|
O=C1CCc2ccc(OCCCN3CCCCC3)cc21
| -2.482874
|
O=C1CCc2ccc(OCCN3CCCC3)cc21
| -3.786609
|
O=C(c1ccc(OCCCN2CCCCC2)cc1)C1CC1
| -0.799341
|
c1ccc(Nc2nnc(CCN3CCCCC3)o2)cc1
| -3.30103
|
c1ccc(Nc2nnc(CCCN3CCCCC3)o2)cc1
| -3.113943
|
CN(C)CCCc1nnc(Nc2ccc(Cl)cc2)o1
| -3.755875
|
Clc1ccc(Nc2nnc(CCN3CCCCC3)o2)cc1
| -3.20412
|
COc1ccc(Nc2nnc(CCN3CCCCC3)o2)cc1
| -3.20412
|
FC(F)(F)Oc1ccc(Nc2nnc(CCN3CCCCC3)o2)cc1
| -3.113943
|
COc1cc(Nc2nnc(CCN3CCCCC3)o2)cc(OC)c1
| -3.041393
|
Cc1sc(-c2ccccc2)nc1OCCCN(C)C
| -3.612784
|
Cc1sc(-c2ccccc2)nc1OCCN1CCCC1
| -1.672098
|
Cc1sc(-c2ccccc2)nc1OCCN1CCCCC1
| -2.30103
|
Cc1sc(-c2ccccc2)nc1OCCCN1CCCC1
| -2.716003
|
Cc1sc(-c2ccccc2)nc1OCCCN1CCCCC1
| -2.939519
|
Cc1sc(-c2ccccc2)nc1OCC1CCN(C)CC1
| -2.342423
|
Cc1sc(-c2ccccc2)nc1OC(=O)N1CCN(C)CC1
| -3.763428
|
Cc1sc(-c2ccccc2)nc1OC(=O)N1CCC(N2CCCCC2)CC1
| -0.732394
|
Cc1sc(-c2ccc(Cl)cc2)nc1OCCCN(C)C
| -2.447158
|
Cc1sc(-c2ccc(Cl)cc2)nc1OCCN1CCCC1
| -1.342423
|
Cc1sc(-c2ccc(Cl)cc2)nc1OCCN1CCCCC1
| -1.643453
|
Cc1sc(-c2ccc(Cl)cc2)nc1OCCCN1CCCC1
| -2.653213
|
Cc1sc(-c2ccc(Cl)cc2)nc1OCCCN1CCCCC1
| -2.968483
|
Cc1sc(-c2ccc(Cl)cc2)nc1OC(=O)N1CCC(N2CCCCC2)CC1
| -1.732394
|
Cc1sc(-c2ccc(C#N)cc2)nc1OCCN1CCCC1
| -0.623249
|
Cc1sc(-c2ccc(C#N)cc2)nc1OCCCN1CCCCC1
| -1.322219
|
Cc1sc(-c2ccc(C#N)cc2)nc1OC(=O)N1CCC(N2CCCCC2)CC1
| -1.623249
|
Cc1sc(-c2cccc(Cl)c2)nc1OCCN1CCCCC1
| -2.778151
|
Cc1sc(-c2cccc(Cl)c2)nc1OCCCN1CCCC1
| -2.633468
|
Cc1sc(-c2cccc(Cl)c2)nc1OCCCN1CCCCC1
| -2.477121
|
Cc1sc(-c2cccc(Cl)c2)nc1OC(=O)N1CCC(N2CCCCC2)CC1
| -1.991226
|
Cc1sc(-c2ccncc2)nc1OCCCN(C)C
| -2.041393
|
Cc1sc(-c2ccncc2)nc1OCCN1CCCC1
| -2
|
Cc1sc(-c2ccncc2)nc1OCCN1CCCCC1
| -1.755875
|
Cc1sc(-c2ccncc2)nc1OCCCN1CCCC1
| -2.612784
|
Cc1sc(-c2ccncc2)nc1OCCCN1CCCCC1
| -2.113943
|
Cc1sc(-c2cnccn2)nc1OCCCN(C)C
| -3.770852
|
Cc1sc(-c2cnccn2)nc1OCCN1CCCC1
| -3.322219
|
Cc1sc(-c2cnccn2)nc1OCCCN1CCCCC1
| -3.041393
|
Cc1sc(-c2ccc3c(c2)COC3=O)nc1OCCCN1CCCCC1
| -1.939519
|
Cc1sc(-c2ccc(C#N)cc2)nc1OCc1ccc(CN2CCCCC2)cc1
| -2.653213
|
Cc1sc(-c2ccc(C#N)cc2)nc1OCc1ccc(CN2CCCC2)cc1
| -2.278754
|
Cc1sc(-c2cnccn2)nc1OCc1ccc(CN2CCCCC2)cc1
| -0.845098
|
Cc1sc(-c2cnccn2)nc1OCc1ccc(CN2CCCC2)cc1
| -1.857332
|
CCc1sc(-c2ccccc2)nc1OCCCN1CCCCC1
| -2.579784
|
CCc1sc(-c2ccc(Cl)cc2)nc1OCCCN1CCCC1
| -2.230449
|
CCc1sc(-c2ccc(Cl)cc2)nc1OCCCN1CCCCC1
| -2.30103
|
Cc1nc(-c2ccc(OCCCN3CCC[C@H]3C)cc2)sc1C(=O)N1CCOCC1
| -0.39794
|
CCCN1CCN(c2ncc(CCN(C)CCCc3ccccc3)s2)CC1
| -0.50515
|
Clc1nc(N2CCC(N3CCCCC3)CC2)c2ccn(Cc3ccc4ccccc4c3)c2n1
| -2.099991
|
Clc1nc(N2CCC(N3CCCCC3)CC2)c2ccn(Cc3cccc4ccccc34)c2n1
| -2.169998
|
Clc1nc(N2CCC(N3CCOCC3)CC2)c2ccn(Cc3ccccc3)c2n1
| -3.03
|
Clc1nc(N2CCC(N3CCCCC3)CC2)c2ccn(Cc3ccccc3)c2n1
| -2.690001
|
CC[C@H]1c2ccccc2N(c2ccccc2)C[C@@]1(C)N
| -3.6
|
Cc1nn(CCOCCOCCNC(=O)OC(C)(C)C)cc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
| -0.176091
|
Cc1nn(CCOCCOCCN)cc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
| 0.154902
|
Cc1nn(CCOCCOCCNC(=O)CCCCCC2(C)C(/C=C/C=C/C=C3/N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)=[N+](CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc32)cc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
| -0.278754
|
Cc1nn(CCOCCOCCNC(=O)CS(=O)(=O)O)cc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
| -0.748188
|
Cc1nn(CCOCCOCCNC(=O)C2C(C(=O)O)C(C(=O)O)C2C(=O)O)cc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
| -1.404834
|
c1ccc2[nH]c(CNCC[C@@H]3C[C@H]3c3c[nH]cn3)nc2c1
| -1.716003
|
c1ccc2[nH]c(C[C@@H]3C[C@H]3c3c[nH]cn3)nc2c1
| -2.269513
|
CCC(C)(C)c1ccc(OCCCN2CCCC2)cc1
| -1.799341
|
CCC(C)(C)c1ccc(OCCCN2CCCCC2C)cc1
| -2.640481
|
CCC(C)(C)c1ccc(OCCCN2C(C)CCCC2C)cc1
| -2.146128
|
CCC(C)(C)c1ccc(OCCCN2CCCC(C)C2)cc1
| -2
|
CCC(C)(C)c1ccc(OCCCN2CC(C)CC(C)C2)cc1
| -2.876795
|
CCC(C)(C)c1ccc(OCCCN2CCC(C)CC2)cc1
| -2.167317
|
CCC(C)(C)c1ccc(OCCCN2CCCCCC2)cc1
| -2.474216
|
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