查数据/反应详情

HRID94442

反应详情

EQUATION

反应方程式

HRID 94442 的结构方程式

REACTANTS

反应物

2

结构：CCS

Ethanethiol

C2H6S

结构：CC(C)(C)Cc1nc2cc(Br)cnc2n1CCOC(F)(F)F

未命名化合物

PRODUCTS

生成物

1

结构：CCSc1cnc2c(c1)nc(CC(C)(C)C)n2CCOC(F)(F)F

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-4579adaa2f0e4905abd244e418cd204a
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

[Br:1][c:2]1[cH:3][c:4]2[c:5]([n:6][cH:7]1)[n:8]([CH2:16][CH2:17][O:18][C:19]([F:20])([F:21])[F:22])[c:9]([CH2:11][C:12]([CH3:13])([CH3:14])[CH3:15])[n:10]2.[CH2:23]([CH3:24])[SH:25]>>[c:2]1([S:25][CH2:23][CH3:24])[cH:3][c:4]2[c:5]([n:6][cH:7]1)[n:8]([CH2:16][CH2:17][O:18][C:19]([F:20])([F:21])[F:22])[c:9]([CH2:11][C:12]([CH3:13])([CH3:14])[CH3:15])[n:10]2

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