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Bicarbonate Ion → 4'-({4-[trans-4-(3-Fluoro-2-hydroxy-2-methylpropoxy)cyclohexyl]-5-oxo-7-propyl-4,5-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}methyl)biphenyl-2-carbonitrile

HRID 685834
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HRID 685834 반응식
[C:41](=[O:42])([O-:43])[OH:44].[CH3:53][C:54]#[N:55].[F:1][CH2:2][CH:3]([CH2:4][O:5][CH:6]1[CH2:7][CH2:8][CH:9]([n:12]2[c:13]3[n:14]([c:15]([CH2:34][CH2:35][CH3:36])[c:16]([CH2:19][c:20]4[cH:21][cH:22][c:23](-[c:26]5[c:27]([C:32]#[N:33])[cH:28][cH:29][cH:30][cH:31]5)[cH:24][cH:25]4)[c:17]2=[O:18])[n:37][cH:38][n:39]3)[CH2:10][CH2:11]1)[OH:40].[Na+:45].[Na+:51].[Na+:52].[S:46]([O-:47])([O-:48])(=[O:49])=[S:50]>>[F:1][CH2:2][C:3]([CH2:4][O:5][CH:6]1[CH2:7][CH2:8][CH:9]([n:12]2[c:13]3[n:14]([c:15]([CH2:34][CH2:35][CH3:36])[c:16]([CH2:19][c:20]4[cH:21][cH:22][c:23](-[c:26]5[c:27]([C:32]#[N:33])[cH:28][cH:29][cH:30][cH:31]5)[cH:24][cH:25]4)[c:17]2=[O:18])[n:37][cH:38][n:39]3)[CH2:10][CH2:11]1)([OH:40])[CH3:41]
참가 물질출처 및 근거반응 노트

참가 물질

6

반응물 5

HCID 769Bicarbonate IonHCID 923Sodium Ion3회HCID 1084Thiosulfate ionHCID 6342AcetonitrileHCID 670085394'-({4-[trans-4-(3-Fluoro-2-hydroxypropoxy)cyclohexyl]-5-oxo-7-propyl-4,5-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}methyl)biphenyl-2-carbonitrile

생성물 1

HCID 67008611
4'-({4-[trans-4-(3-Fluoro-2-hydroxy-2-methylpropoxy)cyclohexyl]-5-oxo-7-propyl-4,5-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}methyl)biphenyl-2-carbonitrile

출처 및 근거

ORD 기록
ord-dedf6315bd664ce3a326afa762e4a7df
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI
10.1039/C8SC04228D

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