Molecular Properties | |
SMILES: | CC(=O)c1cc(C#N)c(SCCC(C)C)nc1C |
MW: | 262.11 |
Fraction sp3: | 0.5 |
HBA: | 4 |
HBD: | 0 |
Rotatable Bonds: | 5 |
TPSA: | 53.75 |
cLogP: | 3.6 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-4752121780 |
MolPort: | MolPort-002-273-075 |
Ketone
MAR-TRE-14ce9fd6-86
0.696
MAR-TRE-6c5ef77a-48
0.632
MAR-TRE-6c5ef77a-31
0.621
MAR-TRE-6c5ef77a-71
0.578
MAR-TRE-6c5ef77a-89
0.564
MAR-TRE-0fda4e82-12
0.522
MAR-TRE-a3327163-1
0.507
MAR-TRE-6c5ef77a-68
0.480
MAR-TRE-0fda4e82-31
0.480
MAR-TRE-a3327163-24
0.308
MAR-TRE-14ce9fd6-80
0.307
MAR-TRE-a3327163-37
0.303
MAR-TRE-1c920f6f-25
0.303
MAR-TRE-a3327163-82
0.301
MAR-TRE-14ce9fd6-4
0.297
MAR-TRE-0fda4e82-19
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MAR-TRE-0fda4e82-22
0.294
MAR-TRE-0fda4e82-21
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MAR-TRE-a3327163-21
0.293
MAR-TRE-0fda4e82-79
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MAR-TRE-1c920f6f-38
0.289
MAR-TRE-14ce9fd6-76
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MAR-TRE-0fda4e82-84
0.289
MAR-TRE-0fda4e82-13
0.289
MAR-TRE-14ce9fd6-11
0.287
MAR-TRE-1c920f6f-56
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MAR-TRE-14ce9fd6-81
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MAR-TRE-0fda4e82-30
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MAR-TRE-6c5ef77a-5
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MAR-TRE-14ce9fd6-2
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MAR-TRE-1c920f6f-96
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MAR-TRE-1c920f6f-17
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MAR-TRE-a3327163-10
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MAR-TRE-14ce9fd6-19
0.273
MAR-TRE-0fda4e82-82
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MAR-TRE-1c920f6f-15
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MAR-TRE-14ce9fd6-65
0.270
MAR-TRE-14ce9fd6-20
0.269
MAR-TRE-1c920f6f-13
0.265
MAR-TRE-1c920f6f-11
0.264
MAR-TRE-a3327163-60
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MAR-TRE-14ce9fd6-75
0.263
MAR-TRE-14ce9fd6-22
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MAR-TRE-6c5ef77a-18
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MAR-TRE-1c920f6f-100
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MAR-TRE-14ce9fd6-83
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MAR-TRE-1c920f6f-1
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MAR-TRE-0fda4e82-68
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MAR-TRE-14ce9fd6-50
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MAR-TRE-a3327163-8
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MAT-POS-b5746674-125
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MAR-TRE-6c5ef77a-49
0.256
MAR-TRE-0fda4e82-69
0.253
MAR-TRE-6c5ef77a-93
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MAR-TRE-14ce9fd6-15
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MAR-TRE-1c920f6f-61
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MAR-TRE-4f781e27-98
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MAR-TRE-14ce9fd6-5
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MAR-TRE-14ce9fd6-92
0.250
MAR-TRE-14ce9fd6-14
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MAR-TRE-0fda4e82-8
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MAR-TRE-1c920f6f-16
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MAR-TRE-14ce9fd6-79
0.244
MAR-TRE-0fda4e82-36
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MAR-TRE-1c920f6f-29
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MAT-POS-b5746674-129
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MAR-TRE-1c920f6f-94
0.241
MAR-TRE-14ce9fd6-18
0.241
MAR-TRE-a3327163-25
0.241
MAR-TRE-a3327163-7
0.240
MAR-TRE-0fda4e82-59
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MAR-TRE-6c5ef77a-1
0.238
MAR-TRE-1c920f6f-86
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MAR-TRE-a3327163-11
0.237
MAR-TRE-a3327163-12
0.236
MAR-TRE-6c5ef77a-27
0.236
MAT-POS-b5746674-124
0.236
MAR-TRE-6c5ef77a-9
0.235
MAR-TRE-a3327163-20
0.235
MAR-TRE-14ce9fd6-48
0.235
MAR-TRE-a3327163-80
0.233
MAR-TRE-1c920f6f-81
0.233
MAR-TRE-a3327163-6
0.232
MAR-TRE-1c920f6f-19
0.232
MAR-TRE-d0525fbf-93
0.231
MAR-TRE-14ce9fd6-96
0.231
MAR-TRE-1c920f6f-68
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MAR-TRE-14ce9fd6-40
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MAT-POS-b5746674-123
0.228
MAT-POS-b5746674-131
0.228
AAR-RCN-8752a6eb-1
0.228
MAR-TRE-6c5ef77a-14
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MAR-TRE-1c920f6f-20
0.227
MAR-TRE-1c920f6f-53
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MAR-TRE-a3327163-5
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MAK-UNK-72659d64-10
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MAR-TRE-1c920f6f-85
0.224
MAR-TRE-a3327163-29
0.224
MAT-POS-b5746674-132
0.223
MAR-TRE-a3327163-18
0.223