Benzoic Acid → 4''-[3-(2-Methyl-cyclopropylmethyl)-5-oxo-1-(2-trifluoromethyl-phenyl)-1,5-dihydro-[1,2,4]triazol-4-ylmethyl]-biphenyl-2-sulfonic acid benzoylamide

반응식

[CH3:1][CH:2]1[CH:3]([CH2:5][c:6]2[n:7]([CH2:22][c:23]3[cH:24][cH:25][c:26](-[c:29]4[c:30]([S:35]([NH2:36])(=[O:37])=[O:38])[cH:31][cH:32][cH:33][cH:34]4)[cH:27][cH:28]3)[c:8](=[O:21])[n:9](-[c:11]3[c:12]([C:17]([F:18])([F:19])[F:20])[cH:13][cH:14][cH:15][cH:16]3)[n:10]2)[CH2:4]1.[OH:39][C:40](=[O:41])[c:42]1[cH:43][cH:44][cH:45][cH:46][cH:47]1>>[CH3:1][CH:2]1[CH:3]([CH2:5][c:6]2[n:7]([CH2:22][c:23]3[cH:24][cH:25][c:26](-[c:29]4[c:30]([S:35]([NH:36][C:40](=[O:39])[c:42]5[cH:43][cH:44][cH:45][cH:46][cH:47]5)(=[O:37])=[O:38])[cH:31][cH:32][cH:33][cH:34]4)[cH:27][cH:28]3)[c:8](=[O:21])[n:9](-[c:11]3[c:12]([C:17]([F:18])([F:19])[F:20])[cH:13][cH:14][cH:15][cH:16]3)[n:10]2)[CH2:4]1

참가 물질

반응물 2

HCID 243Benzoic Acid

HCID 10459981HCID 10459981, 화합물

생성물 1

HCID 101007234''-[3-(2-Methyl-cyclopropylmethyl)-5-oxo-1-(2-trifluoromethyl-phenyl)-1,5-dihydro-[1,2,4]triazol-4-ylmethyl]-biphenyl-2-sulfonic acid benzoylamide

출처 및 근거

ORD 기록: ord-4484cf07e16d45e391987b875cedadab
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D

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