查数据/反应详情

HRID146614

反应详情

EQUATION

反应方程式

HRID 146614 的结构方程式

REACTANTS

反应物

3

结构：CO

Methanol

CH4O

结构：O

Water

H2O

结构：CC(O)(CSc1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1

Bicalutamide sulfide

C18H14F4N2O2S

PRODUCTS

生成物

1

结构：CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1

Bicalutamide

C18H14F4N2O4S

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-f6d8085fb68b4a00b6a36f94c1dae4b4
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[C:1](#[N:2])[c:3]1[c:4]([C:24]([F:25])([F:26])[F:27])[cH:5][c:6]([NH:9][C:10]([C:11]([CH2:12][S:13][c:14]2[cH:15][cH:16][c:17]([F:20])[cH:18][cH:19]2)([CH3:21])[OH:22])=[O:23])[cH:7][cH:8]1.[CH3:29][OH:30].[OH2:28]>>[C:1](#[N:2])[c:3]1[c:4]([C:24]([F:25])([F:26])[F:27])[cH:5][c:6]([NH:9][C:10]([C:11]([CH2:12][S:13]([c:14]2[cH:15][cH:16][c:17]([F:20])[cH:18][cH:19]2)(=[O:28])=[O:30])([CH3:21])[OH:22])=[O:23])[cH:7][cH:8]1

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