Molecular Properties | |
SMILES: | COC(=O)CCC(=O)CNc1cnc(CCl)[nH]1 |
MW: | 259.07 |
Fraction sp3: | 0.5 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 7 |
TPSA: | 84.08 |
cLogP: | 1.08 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Ketones
Filter6_benzyl_halide
aliphatic ketone not ring and not di-carbonyl
Ketone
Ester
Long aliphatic chain
Alkyl Halide
MAR-TRE-87acfbcc-62
0.698
MAR-TRE-87acfbcc-86
0.686
MAR-TRE-87acfbcc-49
0.483
MAR-TRE-423310b6-14
0.476
MAR-TRE-87acfbcc-90
0.444
MAR-TRE-87acfbcc-12
0.441
MAR-TRE-87acfbcc-67
0.439
MAR-TRE-87acfbcc-61
0.414
MAR-TRE-87acfbcc-55
0.413
MAR-TRE-87acfbcc-58
0.403
MAR-TRE-87acfbcc-13
0.397
MAR-TRE-87acfbcc-33
0.379
MAR-TRE-87acfbcc-79
0.377
MAR-TRE-87acfbcc-24
0.377
MAR-TRE-87acfbcc-48
0.369
MAR-TRE-87acfbcc-4
0.369
MAR-TRE-87acfbcc-7
0.369
MAR-TRE-87acfbcc-95
0.366
MAR-TRE-87acfbcc-36
0.365
MAR-TRE-87acfbcc-41
0.365
MAR-TRE-87acfbcc-47
0.364
MAR-TRE-87acfbcc-94
0.361
MAR-TRE-87acfbcc-38
0.359
MAR-TRE-87acfbcc-68
0.358
MAR-TRE-87acfbcc-81
0.355
MAR-TRE-87acfbcc-45
0.348
MAR-TRE-87acfbcc-89
0.348
MAR-TRE-87acfbcc-15
0.348
MAR-TRE-87acfbcc-98
0.348
MAR-TRE-87acfbcc-20
0.348
MAR-TRE-87acfbcc-93
0.348
MAR-TRE-87acfbcc-34
0.347
MAR-TRE-87acfbcc-11
0.343
MAR-TRE-87acfbcc-54
0.343
MAR-TRE-87acfbcc-76
0.338
MAR-TRE-87acfbcc-87
0.338
MAR-TRE-87acfbcc-9
0.338
MAR-TRE-87acfbcc-99
0.338
MAR-TRE-87acfbcc-91
0.333
MAR-TRE-87acfbcc-46
0.333
MAR-TRE-87acfbcc-21
0.333
MAR-TRE-87acfbcc-73
0.329
MAR-TRE-87acfbcc-44
0.329
MAR-TRE-87acfbcc-16
0.329
MAR-TRE-87acfbcc-97
0.324
MAR-TRE-87acfbcc-25
0.324
MAR-TRE-87acfbcc-28
0.324
MAR-TRE-87acfbcc-1
0.321
MAR-TRE-87acfbcc-22
0.319
MAR-TRE-423310b6-40
0.319
MAR-TRE-87acfbcc-5
0.316
MAR-TRE-87acfbcc-35
0.315
MAR-TRE-87acfbcc-50
0.314
MAR-TRE-87acfbcc-65
0.309
MAR-TRE-87acfbcc-51
0.307
MAR-TRE-87acfbcc-2
0.306
MAR-TRE-87acfbcc-8
0.304
MAR-TRE-87acfbcc-59
0.299
MAR-TRE-87acfbcc-63
0.297
MAR-TRE-87acfbcc-19
0.293
MAR-TRE-8a25d817-57
0.290
MAR-TRE-aca67d11-64
0.290
MAR-TRE-87acfbcc-37
0.290
MAR-TRE-87acfbcc-82
0.288
MAR-TRE-87acfbcc-27
0.288
MAR-TRE-87acfbcc-53
0.286
MAR-TRE-423310b6-69
0.286
MAR-TRE-87acfbcc-72
0.284
MAR-TRE-87acfbcc-100
0.282
MAR-TRE-87acfbcc-26
0.281
MAR-TRE-87acfbcc-29
0.280
MAR-TRE-87acfbcc-10
0.280
MAR-TRE-87acfbcc-70
0.279
MAR-TRE-87acfbcc-69
0.279
MAR-TRE-87acfbcc-74
0.276
MAR-TRE-87acfbcc-92
0.275
MAR-TRE-87acfbcc-6
0.274
MAR-TRE-87acfbcc-14
0.270
MAR-TRE-87acfbcc-83
0.269
MAR-TRE-87acfbcc-71
0.268
MAR-TRE-36bf7dba-51
0.267
MAR-TRE-8a25d817-23
0.265
MAR-TRE-423310b6-56
0.263
MAR-TRE-87acfbcc-85
0.257
MAR-TRE-87acfbcc-23
0.256
MAR-TRE-be9ff7d2-36
0.253
MAR-TRE-87acfbcc-31
0.250
MAR-TRE-87acfbcc-3
0.247
MAR-TRE-87acfbcc-60
0.247
MAR-TRE-423310b6-64
0.247
MAR-TRE-8a25d817-47
0.247
MAR-TRE-87acfbcc-42
0.244
MAR-TRE-8a25d817-45
0.243
MAR-TRE-423310b6-26
0.243
MAR-TRE-a78003aa-44
0.240
MAR-TRE-87acfbcc-30
0.239
MAR-TRE-8a25d817-27
0.239
MAR-TRE-87acfbcc-84
0.239
MAR-TRE-87acfbcc-78
0.237
MAR-TRE-87acfbcc-57
0.237