HRID1226402

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID243

Benzoic acid

C7H6O2

HCID1140

Toluene

C7H8

HCID8082

Piperidine

C5H11N

HCID57590625

未命名化合物

HCID178516940

未命名化合物

PRODUCTS

生成物

结构：CCOc1nc(NC)nc2ccc(C=C3SC(NCc4ccc(F)cc4Cl)=NC3=O)cc12

HCID178467453

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-9df20cb690604e0b95cd7bca332a5649
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

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