HRID2158426

反应详情

EQUATION

反应方程式

REACTANTS

反应物

结构：Cc1cc(I)ccc1Nc1c(C(=O)NOCC2CC2)cc(Cl)c(F)c1F

HCID22271529

未命名化合物

PRODUCTS

生成物

结构：O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl

HCID6918454

C.I. 1040

C17H14ClF2IN2O2

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-f02e98d2f8a44f65a8252622cd9f20bb
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

[Cl:114][c:115]1[c:116]([F:117])[c:118]([F:119])[c:120]([NH:121][c:122]2[cH:123][cH:124][c:125]([I:126])[cH:127][c:128]2[CH3:129])[c:130]([C:132]([NH:133][O:134][CH2:135][CH:136]2[CH2:137][CH2:138]2)=[O:139])[cH:131]1.[Cl:1][c:2]1[c:3]([NH:9][c:10]2[c:11]([C:12](=[O:13])[NH:14][O:15][CH2:16][CH:17]3[CH2:18][CH2:19]3)[cH:20][c:21]([Cl:26])[c:22]([F:25])[c:23]2[F:24])[cH:4][cH:5][c:6]([I:8])[cH:7]1.[Cl:72][c:73]1[cH:74][c:75]([I:76])[cH:77][cH:78][c:79]1[NH:80][c:81]1[c:82]([F:83])[c:84]([F:85])[c:86]([Cl:87])[cH:88][c:89]1[C:90]([OH:91])=[O:92].[Cl:93][c:94]1[c:95]([F:96])[c:97]([F:98])[c:99]([NH:100][c:101]2[cH:102][cH:103][c:104]([I:105])[cH:106][c:107]2[CH3:108])[c:109]([C:111]([OH:112])=[O:113])[cH:110]1.[I:27][c:28]1[cH:29][cH:30][c:31]([NH:32][c:33]2[c:34]([F:35])[c:36]([F:37])[c:38]([Cl:39])[cH:40][c:41]2[C:42]([NH:43][O:44][CH2:45][CH:46]2[CH2:47][CH2:48]2)=[O:49])[cH:50][cH:51]1.[I:52][c:53]1[cH:54][cH:55][c:56]([NH:57][c:58]2[c:59]([F:60])[c:61]([F:62])[c:63]([Cl:64])[cH:65][c:66]2[C:67]([OH:68])=[O:69])[cH:70][cH:71]1>>[Cl:1][c:2]1[c:3]([NH:9][c:10]2[c:11]([C:12](=[O:13])[NH:14][O:15][CH2:16][CH:17]3[CH2:18][CH2:19]3)[cH:20][cH:21][c:22]([F:25])[c:23]2[F:24])[cH:4][cH:5][c:6]([I:8])[cH:7]1