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Acetic Acid → (1-(((1-(3-(2-(7-Chloroquinolin-2-yl)ethenyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propyl)sulfanyl)methyl)cyclopropyl)acetic acid

HRID 2146976
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인쇄 미리보기

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HRID 2146976 반응식
[C:101](=[O:102])([O-:103])[O-:104].[C:86]([OH:87])(=[O:88])[CH3:89].[CH3:107][C:108]#[N:109].[CH3:2][C:3]([CH3:4])([OH:5])[c:6]1[cH:7][cH:8][cH:9][cH:10][c:11]1[CH2:12][CH2:13][CH:14]([S:15][CH2:16][C:17]1([CH2:20][C:21]([O-:22])=[O:23])[CH2:18][CH2:19]1)[c:24]1[cH:25][cH:26][cH:27][c:28]([CH:29]=[CH:30][c:31]2[cH:32][cH:33][c:34]3[cH:35][cH:36][c:37]([Cl:38])[cH:39][c:40]3[n:41]2)[cH:42]1.[CH3:90][C:91]1([CH2:92][S:93][C:94](=[O:95])[CH3:96])[CH2:97][CH2:98]1.[Cl:43][c:44]1[cH:45][c:46]2[c:47]([cH:48][cH:49][c:50]([CH:51]=[CH:52][c:53]3[cH:54][c:55]([CH:56]([O:57][S:58]([CH3:59])(=[O:60])=[O:61])[CH2:62][CH2:63][c:64]4[cH:65][cH:66][cH:67][cH:68][c:69]4[C:70]([O:71][CH:72]4[CH2:73][CH2:74][CH2:75][CH2:76][O:77]4)([CH3:78])[CH3:79])[cH:80][cH:81][cH:82]3)[n:83]2)[cH:84][cH:85]1.[Cs+:105].[Cs+:106].[NH2:99][NH2:100].[Na+:1].[O:110]1[CH:111]=[CH:112][CH:113]=[CH:114][CH2:115]1>>[CH3:2][C:3]([CH3:4])([OH:5])[c:6]1[cH:7][cH:8][cH:9][cH:10][c:11]1[CH2:12][CH2:13][CH:14]([S:15][CH2:16][C:17]1([CH2:20][C:21](=[O:22])[OH:23])[CH2:18][CH2:19]1)[c:24]1[cH:25][cH:26][cH:27][c:28]([CH:29]=[CH:30][c:31]2[cH:32][cH:33][c:34]3[cH:35][cH:36][c:37]([Cl:38])[cH:39][c:40]3[n:41]2)[cH:42]1
참가 물질출처 및 근거반응 노트

참가 물질

11

반응물 10

HCID 176Acetic AcidHCID 923Sodium IonHCID 6342AcetonitrileHCID 9321HydrazineHCID 19660Carbonate IonHCID 104967Cesium cation2회HCID 186148PyranHCID 5230878HCID 5230878, 화합물
HCID 53738597HCID 53738597, 화합물
HCID 178458451HCID 178458451, 화합물

생성물 1

HCID 4248(1-(((1-(3-(2-(7-Chloroquinolin-2-yl)ethenyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propyl)sulfanyl)methyl)cyclopropyl)acetic acid

출처 및 근거

ORD 기록
ord-73e2572920e24a20bc6b574ab0e7046b
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI
10.1039/C8SC04228D

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