Toluene → {6-[(2'-cyanobiphenyl-4-yl)methyl]-5-oxo-7-propyl[1,2,4]triazolo[1,5-a]pyrimidin-4(5H)-yl}acetic acid
반응식
[C:1](#[N:2])[c:3]1[c:4](-[c:9]2[cH:10][cH:11][c:12]([CH2:15][c:16]3[c:17](=[O:36])[n:18]([CH2:28][C:29](=[O:30])[O:31][C:32]([CH3:33])([CH3:34])[CH3:35])[c:19]4[n:20]([c:21]3[CH2:22][CH2:23][CH3:24])[n:25][cH:26][n:27]4)[cH:13][cH:14]2)[cH:5][cH:6][cH:7][cH:8]1.[CH3:44][c:45]1[cH:46][cH:47][cH:48][cH:49][cH:50]1.[OH:37][C:38]([C:39]([F:40])([F:41])[F:42])=[O:43]>>[C:1](#[N:2])[c:3]1[c:4](-[c:9]2[cH:10][cH:11][c:12]([CH2:15][c:16]3[c:17](=[O:36])[n:18]([CH2:28][C:29](=[O:30])[OH:31])[c:19]4[n:20]([c:21]3[CH2:22][CH2:23][CH3:24])[n:25][cH:26][n:27]4)[cH:13][cH:14]2)[cH:5][cH:6][cH:7][cH:8]1참가 물질
4
출처 및 근거
- ORD 기록
- ord-d6c3521c32754d51be8343a851ebb9cd
- 출처 데이터셋
- Training data from https://doi.org/10.1039/C8SC04228D (3/10)
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