SMILES
stringlengths 13
526
| Ki
float64 -6.39
2
|
|---|---|
NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)c1cc(C(O)c2cccnc2)c[nH]1
| -1.113943
|
NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)c1cc(C(=O)c2ccccn2)c[nH]1
| -1.230449
|
NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)c1cc(C(O)c2ccccn2)c[nH]1
| -0.986772
|
NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)c1cc(-c2ccncc2)c[nH]1
| -0.531479
|
NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)c1cc(-c2cccnc2)c[nH]1
| -1.342423
|
NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)c1cc(-c2ccccn2)c[nH]1
| -1.342423
|
CC(C)(C)[C@@H](O)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CO
| -3.544068
|
NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)CCc2ncccc21
| -1.690196
|
NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)CCc2cccnc21
| -0.886491
|
NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1OCc2ccccc21
| -1.176091
|
NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1c2ccccc2CS1(=O)=O
| -2.60206
|
NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1COc2ccccc21
| -0.963788
|
NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1CNc2ccccc21
| -1.770852
|
NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCN1C(=O)C1(O)CCc2ncccc21
| -2.511883
|
NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)CCc2cnccc21
| -1.30103
|
NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)CCc2ccncc21
| -1.20412
|
NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)CCCc2ncccc21
| -1.041393
|
NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)CCCc2cnccc21
| -0.681241
|
NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)CCCc2cccnc21
| -0.591065
|
NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCN1C(=O)C1OCc2ccccc21
| -1.591065
|
NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCN1C(=O)C1NCc2ccccc21
| -0.39794
|
NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCN1C(=O)C1CNc2ccccc21
| -2.041393
|
O=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1CCCN1C(=O)C1(O)CCc2cccnc21
| -0.39794
|
NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCO1
| -2
|
NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)c1ncccn1
| -2.414973
|
C[C@@]1(C(=O)NCc2cc(Cl)ccc2CN)CCCN1C(=O)[C@H]1CCC(=O)N1
| -2.720986
|
C[C@@]1(C(=O)NCc2cc(Cl)ccc2CN)CCCN1C(=O)c1ccc(Cl)[nH]1
| -2.017033
|
Cc1ccc(C(=O)N2CCC[C@@]2(C)C(=O)NCc2cc(Cl)ccc2CN)[nH]1
| -1.968483
|
CC1(C)CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC(CCO)CC2)C1
| -1.477121
|
CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC(CCO)CC2)C1
| -1.60206
|
COC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c(Cl)nn2)cc1
| -4.025306
|
CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C
| -2.426836
|
CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=N\O)cc1)C1CCCCC1
| -0.303196
|
N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)CC2CCCCC2)cc1
| 0.823909
|
N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CO
| -0.963788
|
NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1
| 1.154902
|
O=C(NCc1cc(Cl)ccc1CO)[C@@H]1CCCN1C(=O)CNS(=O)(=O)Cc1ccccc1
| -2.684513
|
CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccc(C(=O)NCc3ccc(C(=O)O)cc3)cc2s1
| -3.208979
|
CC[C@H](NC(C)=O)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccc(C(=O)NC3CCNCC3)cc2s1
| -3.469527
|
N=C(N)c1ccc(NC(C(=O)NCc2ccccc2)c2ccccc2)cc1
| -1.69897
|
N=C(N)c1ccc(CNC(=O)[C@H](Cc2cccc(CN)c2)NC(=O)[C@@H](CCCc2ccccc2)NS(=O)(=O)Cc2cccc(C(=O)O)c2)cc1
| -3.230449
|
CC1=C(CC(=O)NCc2cc(Cl)ccc2CN)C(=O)N(NCc2ccccc2)CC1
| 0.30103
|
CC1=C(CC(=O)NCc2cc(Cl)ccc2CN)C(=O)N(NCc2cccc(C(=O)O)c2)CC1
| -0.662758
|
CC1=C2CC(=O)NCc3cc(Cl)ccc3CNC(=O)OCOC(=O)c3cccc(c3)CNN(CC1)C2=O
| -2.30103
|
N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2CCCc2ccccc2)cc1
| -4.079181
|
CC(C)CCCN1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
| -4.342423
|
CC(C)CCN1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
| -4.681241
|
CCCCN1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
| -4.732394
|
CCCN1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
| -4.799341
|
N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)Cc2ccccc2)cc1
| -2.30103
|
CC(C)CCC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
| -3
|
CC(C)CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
| -3.60206
|
CCCC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
| -3.69897
|
CCC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
| -4.146128
|
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