2-[[4-[5-(4-Fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylmethyl]-3-methylbutanoic acid → HCID 22646688, 화합물
반응식
[CH2:31]([CH:32]1[CH2:33][O:34][C:35](=[O:36])[N:37]1[C:44]([CH:45]([CH:46]([CH3:47])[CH3:48])[CH2:49][S:50](=[O:51])(=[O:52])[N:53]1[CH2:54][CH2:55][CH:56]([O:59][c:60]2[n:61][cH:62][c:63](-[c:66]3[cH:67][cH:68][c:69]([F:72])[cH:70][cH:71]3)[cH:64][cH:65]2)[CH2:57][CH2:58]1)=[O:73])[c:38]1[cH:39][cH:40][cH:41][cH:42][cH:43]1.[F:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[cH:7][n:8][c:9]([N:10]3[CH2:11][CH2:12][N:13]([S:14]([CH2:15][CH:16]([CH:17]([CH3:18])[CH3:19])[C:20]([OH:22])=[O:23])(=[O:21])=[O:24])[CH2:25][CH2:26]3)[n:27][cH:28]2)[cH:29][cH:30]1>>[O:21]=[C:44]([CH:45]([CH:46]([CH3:47])[CH3:48])[CH2:49][S:50](=[O:51])(=[O:52])[N:53]1[CH2:54][CH2:55][CH:56]([O:59][c:60]2[n:61][cH:62][c:63](-[c:66]3[cH:67][cH:68][c:69]([F:72])[cH:70][cH:71]3)[cH:64][cH:65]2)[CH2:57][CH2:58]1)[OH:73]참가 물질
3
출처 및 근거
- ORD 기록
- ord-fad71ab58f8a4023832c7a22f39ec3c9
- 출처 데이터셋
- Training data from https://doi.org/10.1039/C8SC04228D (10/10)
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