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reaction_id
int64
217
90.3k
reaction_class
stringclasses
128 values
reaction_smiles
stringlengths
126
2.33k
all_products
stringlengths
122
2.7k
major_products
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55
1.1k
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122
2.7k
annotated_steps
listlengths
1
13
mech_step_list
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1
13
37,106
Julia-Kocienski olefination
[C:15]([O:16][C:17](=[O:18])[NH:19][C@@H:20]1[CH2:21][CH2:22][C@@H:23]([CH2:24][S:31]([C:32]2=[N:42][N:41]=[N:40][N:33]2[c:34]2[cH:35][cH:36][cH:37][cH:38][cH:39]2)(=[O:43])=[O:44])[O:25][CH2:26]1)([CH3:27])([CH3:28])[CH3:29].[CH3:46][Si:47]([N-:48][Si:49]([CH3:50])([CH3:51])[CH3:52])([CH3:53])[CH3:54].[F:1][c:2]1[c:3]...
[C:12]1([O-:43])=[N:13][N:14]=[N:15][N:16]1[c:17]1[c:18]([H:77])[c:19]([H:78])[c:20]([H:79])[c:21]([H:80])[c:22]1[H:81].[C:1]([O:2][C:3](=[O:4])[N:5]([C:6]1([H:69])[C:7]([H:70])([H:71])[C:8]([H:72])([H:73])[C:9]([C:10](=[C:42]([c:41]2[c:40]([F:39])[c:53]([H:118])[c:52]([H:117])[c:45]3[c:44]2[n:51][c:48]([O:49][C:50]([H...
[F:1][c:2]1[c:3](/[CH:4]=[CH:24]/[C@@H:23]2[CH2:22][CH2:21][C@@H:20]([NH:19][C:17]([O:16][C:15]([CH3:27])([CH3:28])[CH3:29])=[O:18])[CH2:26][O:25]2)[c:5]2[c:6]([cH:7][cH:8][c:9]([O:10][CH3:11])[n:12]2)[cH:13][cH:14]1
[C:1]([O:2][C:3](=[O:4])[N:5]([C:6]1([H:69])[C:7]([H:70])([H:71])[C:8]([H:72])([H:73])[C:9]([C:10]([S:11]([C:12]2=[N:13][N:14]=[N:15][N:16]2[c:17]2[c:18]([H:77])[c:19]([H:78])[c:20]([H:79])[c:21]([H:80])[c:22]2[H:81])(=[O:23])=[O:24])([H:75])[H:76])([H:74])[O:25][C:26]1([H:82])[H:83])[H:68])([C:27]([H:84])([H:85])[H:86...
[ [ "[C:1]([O:2][C:3](=[O:4])[N:5]([C:6]1([H:69])[C:7]([H:70])([H:71])[C:8]([H:72])([H:73])[C:9]([C:10]([S:11]([C:12]2=[N:13][N:14]=[N:15][N:16]2[c:17]2[c:18]([H:77])[c:19]([H:78])[c:20]([H:79])[c:21]([H:80])[c:22]2[H:81])(=[O:23])=[O:24])([H:75])[H:76])([H:74])[O:25][C:26]1([H:82])[H:83])[H:68])([C:27]([H:84])([...
[ [ [ 10, 76, 1, 0 ], [ 32, 76, 0, 1 ] ], [ [ 10, 42, 0, 1 ], [ 42, 43, 2, 1 ] ], [ [ 12, 13, 2, 1 ], [ 12, 43, 0, 1 ]...
57,249
Julia-Kocienski olefination
[C:63](=[O:64])([OH:65])[O-:66].[CH3:1][C:2]1([CH3:3])[O:4][C@@H:5]([CH2:6][C:7]([N:8]([O:9][CH3:10])[CH3:11])=[O:12])[CH2:13][C@@H:14]([CH2:15][S:38]([C:39]2=[N:49][N:48]=[N:47][N:40]2[c:41]2[cH:42][cH:43][cH:44][cH:45][cH:46]2)(=[O:50])=[O:51])[O:16]1.[CH3:53][Si:54]([N-:55][Si:56]([CH3:57])([CH3:58])[CH3:59])([CH3:6...
[C:1](=[O:2])([O:3][H:73])[O-:4].[C:21]1([O-:48])=[N:22][N:23]=[N:24][N:25]1[c:26]1[c:27]([H:94])[c:28]([H:95])[c:29]([H:96])[c:30]([H:97])[c:31]1[H:98].[C:35]([Si:36]([N:37]([Si:38]([C:39]([H:102])([H:103])[H:104])([C:40]([H:105])([H:106])[H:107])[C:41]([H:108])([H:109])[H:110])[H:93])([C:42]([H:111])([H:112])[H:113])...
[CH3:1][C:2]1([CH3:3])[O:4][C@@H:5]([CH2:6][C:7]([N:8]([O:9][CH3:10])[CH3:11])=[O:12])[CH2:13][C@@H:14](/[CH:15]=[CH:20]/[c:19]2[c:18]([CH:17]3[CH2:36][CH2:37]3)[n:35][c:30]3[c:29]([c:21]2-[c:22]2[cH:23][cH:24][c:25]([F:26])[cH:27][cH:28]2)[cH:34][cH:33][cH:32][cH:31]3)[O:16]1
[C:1](=[O:2])([O:3][H:73])[O-:4].[C:35]([Si:36]([N-:37][Si:38]([C:39]([H:102])([H:103])[H:104])([C:40]([H:105])([H:106])[H:107])[C:41]([H:108])([H:109])[H:110])([C:42]([H:111])([H:112])[H:113])[C:43]([H:114])([H:115])[H:116])([H:99])([H:100])[H:101].[C:44]1([c:45]2[c:46]([C:47](=[O:48])[H:118])[c:49](-[c:50]3[c:51]([H:...
[ [ "[C:1](=[O:2])([O:3][H:73])[O-:4].[C:35]([Si:36]([N-:37][Si:38]([C:39]([H:102])([H:103])[H:104])([C:40]([H:105])([H:106])[H:107])[C:41]([H:108])([H:109])[H:110])([C:42]([H:111])([H:112])[H:113])[C:43]([H:114])([H:115])[H:116])([H:99])([H:100])[H:101].[C:44]1([c:45]2[c:46]([C:47](=[O:48])[H:118])[c:49](-[c:50]...
[ [ [ 19, 93, 1, 0 ], [ 37, 93, 0, 1 ] ], [ [ 19, 47, 0, 1 ], [ 47, 48, 2, 1 ] ], [ [ 21, 22, 2, 1 ], [ 21, 48, 0, 1 ]...
52,963
Julia-Kocienski olefination
[CH2:1]([CH3:2])[S:24]([C:25]1=[N:35][N:34]=[N:33][N:26]1[c:27]1[cH:28][cH:29][cH:30][cH:31][cH:32]1)(=[O:36])=[O:37].[CH2:3]([CH:4]1[CH2:5][CH2:6][CH:7]([CH:8]2[CH2:9][CH2:10][CH:11]([CH:12]=[O:38])[CH2:13][CH2:14]2)[CH2:15]1)[CH2:16][CH3:17].[CH3:18][O:19][CH2:20][CH2:21][O:22][CH3:23].[CH3:39][Si:40]([N-:41][Si:42](...
[C:1]([C:2]([H:56])([H:57])[H:58])(=[C:26]([C:25]1([H:77])[C:24]([H:75])([H:76])[C:23]([H:73])([H:74])[C:22]([C:21]2([H:71])[C:20]([H:69])([H:70])[C:19]([H:67])([H:68])[C:18]([C:17]([C:31]([C:32]([H:87])([H:88])[H:89])([H:85])[H:86])([H:64])[H:65])([H:66])[C:30]2([H:83])[H:84])([H:72])[C:29]([H:81])([H:82])[C:28]1([H:7...
[CH:1](\[CH3:2])=[CH:12]/[CH:11]1[CH2:10][CH2:9][CH:8]([CH:7]2[CH2:6][CH2:5][CH:4]([CH2:3][CH2:16][CH3:17])[CH2:15]2)[CH2:14][CH2:13]1
[C:17]([C:18]1([H:66])[C:19]([H:67])([H:68])[C:20]([H:69])([H:70])[C:21]([C:22]2([H:72])[C:23]([H:73])([H:74])[C:24]([H:75])([H:76])[C:25]([C:26](=[O:27])[H:78])([H:77])[C:28]([H:79])([H:80])[C:29]2([H:81])[H:82])([H:71])[C:30]1([H:83])[H:84])([C:31]([C:32]([H:87])([H:88])[H:89])([H:85])[H:86])([H:64])[H:65].[C:1]([C:2...
[ [ "[C:17]([C:18]1([H:66])[C:19]([H:67])([H:68])[C:20]([H:69])([H:70])[C:21]([C:22]2([H:72])[C:23]([H:73])([H:74])[C:24]([H:75])([H:76])[C:25]([C:26](=[O:27])[H:78])([H:77])[C:28]([H:79])([H:80])[C:29]2([H:81])[H:82])([H:71])[C:30]1([H:83])[H:84])([C:31]([C:32]([H:87])([H:88])[H:89])([H:85])[H:86])([H:64])[H:65]...
[ [ [ 1, 55, 1, 0 ], [ 41, 55, 0, 1 ] ], [ [ 1, 26, 0, 1 ], [ 26, 27, 2, 1 ] ], [ [ 4, 5, 2, 1 ], [ 4, 27, 0, 1 ] ],...
6,444
Julia-Kocienski olefination
[CH2:1]([CH3:2])[S:24]([C:25]1=[N:35][N:34]=[N:33][N:26]1[c:27]1[cH:28][cH:29][cH:30][cH:31][cH:32]1)(=[O:36])=[O:37].[CH2:3]([CH:4]1[CH2:5][CH2:6][CH:7]([CH:8]2[CH2:9][CH2:10][CH:11]([CH:12]=[O:38])[CH2:13][CH2:14]2)[CH2:15]1)[CH2:16][CH3:17].[CH3:18][O:19][CH2:20][CH2:21][O:22][CH3:23].[CH3:39][Si:40]([N-:41][Si:42](...
[C:1]([C:2]([H:56])([H:57])[H:58])(=[C:26]([C:25]1([H:77])[C:24]([H:75])([H:76])[C:23]([H:73])([H:74])[C:22]([C:21]2([H:71])[C:20]([H:69])([H:70])[C:19]([H:67])([H:68])[C:18]([C:17]([C:31]([C:32]([H:87])([H:88])[H:89])([H:85])[H:86])([H:64])[H:65])([H:66])[C:30]2([H:83])[H:84])([H:72])[C:29]([H:81])([H:82])[C:28]1([H:7...
[CH:1](\[CH3:2])=[CH:12]/[CH:11]1[CH2:10][CH2:9][CH:8]([CH:7]2[CH2:6][CH2:5][CH:4]([CH2:3][CH2:16][CH3:17])[CH2:15]2)[CH2:14][CH2:13]1
[C:17]([C:18]1([H:66])[C:19]([H:67])([H:68])[C:20]([H:69])([H:70])[C:21]([C:22]2([H:72])[C:23]([H:73])([H:74])[C:24]([H:75])([H:76])[C:25]([C:26](=[O:27])[H:78])([H:77])[C:28]([H:79])([H:80])[C:29]2([H:81])[H:82])([H:71])[C:30]1([H:83])[H:84])([C:31]([C:32]([H:87])([H:88])[H:89])([H:85])[H:86])([H:64])[H:65].[C:1]([C:2...
[ [ "[C:17]([C:18]1([H:66])[C:19]([H:67])([H:68])[C:20]([H:69])([H:70])[C:21]([C:22]2([H:72])[C:23]([H:73])([H:74])[C:24]([H:75])([H:76])[C:25]([C:26](=[O:27])[H:78])([H:77])[C:28]([H:79])([H:80])[C:29]2([H:81])[H:82])([H:71])[C:30]1([H:83])[H:84])([C:31]([C:32]([H:87])([H:88])[H:89])([H:85])[H:86])([H:64])[H:65]...
[ [ [ 1, 55, 1, 0 ], [ 41, 55, 0, 1 ] ], [ [ 1, 26, 0, 1 ], [ 26, 27, 2, 1 ] ], [ [ 4, 5, 2, 1 ], [ 4, 27, 0, 1 ] ],...
67,418
Julia-Kocienski olefination
[C:63](=[O:64])([OH:65])[O-:66].[CH3:1][C:2]([O:3][Si:4]([CH3:5])([CH3:6])[CH3:7])([CH2:8][CH2:9][CH2:10][CH2:11][CH3:12])[CH2:13][CH2:14][S:38]([C:39]1=[N:49][N:48]=[N:47][N:40]1[c:41]1[cH:42][cH:43][cH:44][cH:45][cH:46]1)(=[O:50])=[O:51].[CH3:52][Si:53]([CH3:54])([CH3:55])[N-:56][Si:57]([CH3:58])([CH3:59])[CH3:60].[C...
[C:1](=[O:2])([O:3][H:74])[O-:4].[C:20]1([O-:65])=[N:21][N:22]=[N:23][N:24]1[c:25]1[c:26]([H:102])[c:27]([H:103])[c:28]([H:104])[c:29]([H:105])[c:30]1[H:106].[C:33]([Si:34]([C:35]([H:110])([H:111])[H:112])([C:36]([H:113])([H:114])[H:115])[N:37]([Si:38]([C:39]([H:116])([H:117])[H:118])([C:40]([H:119])([H:120])[H:121])[C...
[CH3:1][C:2]([O:3][Si:4]([CH3:5])([CH3:6])[CH3:7])([CH2:8][CH2:9][CH2:10][CH2:11][CH3:12])[CH2:13]/[CH:14]=[CH:15]/[C@H:16]1[C@H:17]([CH3:18])[O:19][C:20](=[O:21])[N:22]1[CH2:23][CH2:24][S:25][C:26]1=[N:37][C:29]([C:30]([O:31][CH2:32][CH2:33][CH2:34][CH3:35])=[O:36])=[CH:28][S:27]1
[C:1](=[O:2])([O:3][H:74])[O-:4].[C:33]([Si:34]([C:35]([H:110])([H:111])[H:112])([C:36]([H:113])([H:114])[H:115])[N-:37][Si:38]([C:39]([H:116])([H:117])[H:118])([C:40]([H:119])([H:120])[H:121])[C:41]([H:122])([H:123])[H:124])([H:107])([H:108])[H:109].[C:42]([C:43]1([H:126])[C:44]([C:45]([H:128])([H:129])[H:130])([H:127...
[ [ "[C:1](=[O:2])([O:3][H:74])[O-:4].[C:33]([Si:34]([C:35]([H:110])([H:111])[H:112])([C:36]([H:113])([H:114])[H:115])[N-:37][Si:38]([C:39]([H:116])([H:117])[H:118])([C:40]([H:119])([H:120])[H:121])[C:41]([H:122])([H:123])[H:124])([H:107])([H:108])[H:109].[C:42]([C:43]1([H:126])[C:44]([C:45]([H:128])([H:129])[H:1...
[ [ [ 18, 101, 1, 0 ], [ 37, 101, 0, 1 ] ], [ [ 18, 42, 0, 1 ], [ 42, 65, 2, 1 ] ], [ [ 20, 21, 2, 1 ], [ 20, 65, 0, 1 ...
1,979
Retro Diels-Alder reaction
[B:14]([F:15])([F:16])[F:17].[CH3:18][CH2:19][O:20][CH2:21][CH3:22].[CH:9]12[CH:10]=[CH:11][CH:12]([CH2:13]1)[CH:25]1[CH:24]2[CH2:23][CH:27]=[CH:26]1.[cH:1]1[c:2]([OH:3])[cH:4][cH:5][c:6]([CH3:7])[cH:8]1>>[CH:9]1=[CH:10][CH:11]=[CH:12][CH2:13]1.[CH:9]1=[CH:10][CH:11]=[CH:12][CH2:13]1.[cH:1]1[c:2]([OH:3])[cH:4][cH:5][c:...
[B:1]([F:2])([F:3])[F:4].[C:10]1([H:38])=[C:11]([H:39])[C:12]([H:40])=[C:13]([H:41])[C:14]1([H:42])[H:43].[C:15]1([H:44])=[C:16]([H:45])[C:17]([H:46])([H:47])[C:18]([H:48])=[C:19]1[H:49].[C:5]([C:6]([O:7][C:8]([C:9]([H:35])([H:36])[H:37])([H:33])[H:34])([H:31])[H:32])([H:28])([H:29])[H:30].[c:20]1([H:50])[c:21]([O:22][...
[CH:9]1=[CH:10][CH:11]=[CH:12][CH2:13]1.[CH:9]1=[CH:10][CH:11]=[CH:12][CH2:13]1.[cH:1]1[c:2]([OH:3])[cH:4][cH:5][c:6]([CH3:7])[cH:8]1
[B:1]([F:2])([F:3])[F:4].[C:10]12([H:38])[C:11]([H:39])=[C:12]([H:40])[C:13]([H:41])([C:14]1([H:42])[H:43])[C:15]1([H:44])[C:16]2([H:45])[C:17]([H:46])([H:47])[C:18]([H:48])=[C:19]1[H:49].[C:5]([C:6]([O:7][C:8]([C:9]([H:35])([H:36])[H:37])([H:33])[H:34])([H:31])[H:32])([H:28])([H:29])[H:30].[c:20]1([H:50])[c:21]([O:22]...
[ [ "[B:1]([F:2])([F:3])[F:4].[C:10]12([H:38])[C:11]([H:39])=[C:12]([H:40])[C:13]([H:41])([C:14]1([H:42])[H:43])[C:15]1([H:44])[C:16]2([H:45])[C:17]([H:46])([H:47])[C:18]([H:48])=[C:19]1[H:49].[C:5]([C:6]([O:7][C:8]([C:9]([H:35])([H:36])[H:37])([H:33])[H:34])([H:31])[H:32])([H:28])([H:29])[H:30].[c:20]1([H:50])[c...
[ [ [ 10, 11, 1, 2 ], [ 10, 16, 1, 0 ], [ 11, 12, 2, 1 ], [ 12, 13, 1, 2 ], [ 13, 15, 1, 0 ], [ 15, 16, 1, 2 ] ] ]
86,875
Retro Diels-Alder reaction
[CH2:6]1[C@@H:7]2[C@@H:8]3[CH:9]=[CH:10][C@H:11]([C@@H:12]2[CH:13]=[CH:14]1)[CH2:15]3.[CH:1]12[CH:2]=[CH:3][CH:4]([CH2:5]1)[CH:18]1[CH:17]2[CH2:16][CH:20]=[CH:19]1>>[CH2:6]1[CH:7]2[C@@H:8]3[CH:9]=[CH:10][C@H:11]([CH:12]2[CH:13]=[CH:14]1)[CH2:15]3.[CH:1]1=[CH:2][CH:3]=[CH:4][CH2:5]1
[C:11]12([H:33])[C:12]([H:34])=[C:13]([H:35])[C:14]([H:36])([C:15]1([H:37])[H:38])[C:16]1([H:39])[C:17]2([H:40])[C:18]([H:41])([H:42])[C:19]([H:43])=[C:20]1[H:44].[C:1]1([H:21])([H:22])[C:2]([H:23])=[C:7]([H:28])[C:8]([H:29])=[C:9]1[H:30].[C:3]1([H:24])=[C:4]([H:25])[C:5]([H:26])=[C:6]([H:27])[C:10]1([H:31])[H:32]
[CH2:6]1[CH:7]2[C@@H:8]3[CH:9]=[CH:10][C@H:11]([CH:12]2[CH:13]=[CH:14]1)[CH2:15]3.[CH:1]1=[CH:2][CH:3]=[CH:4][CH2:5]1
[C:11]12([H:33])[C:12]([H:34])=[C:13]([H:35])[C:14]([H:36])([C:15]1([H:37])[H:38])[C:16]1([H:39])[C:17]2([H:40])[C:18]([H:41])([H:42])[C:19]([H:43])=[C:20]1[H:44].[C:1]1([H:21])([H:22])[C:2]2([H:23])[C:3]3([H:24])[C:4]([H:25])=[C:5]([H:26])[C:6]([H:27])([C:7]2([H:28])[C:8]([H:29])=[C:9]1[H:30])[C:10]3([H:31])[H:32]
[ [ "[C:11]12([H:33])[C:12]([H:34])=[C:13]([H:35])[C:14]([H:36])([C:15]1([H:37])[H:38])[C:16]1([H:39])[C:17]2([H:40])[C:18]([H:41])([H:42])[C:19]([H:43])=[C:20]1[H:44].[C:1]1([H:21])([H:22])[C:2]2([H:23])[C:3]3([H:24])[C:4]([H:25])=[C:5]([H:26])[C:6]([H:27])([C:7]2([H:28])[C:8]([H:29])=[C:9]1[H:30])[C:10]3([H:31]...
[ [ [ 2, 3, 1, 0 ], [ 2, 7, 1, 2 ], [ 3, 4, 1, 2 ], [ 4, 5, 2, 1 ], [ 5, 6, 1, 2 ], [ 6, 7, 1, 0 ] ] ]
11,935
Retro Diels-Alder reaction
[CH2:6]1[C@@H:7]2[C@@H:8]3[CH:9]=[CH:10][C@H:11]([C@@H:12]2[CH:13]=[CH:14]1)[CH2:15]3.[CH:1]12[CH:2]=[CH:3][CH:4]([CH2:5]1)[CH:18]1[CH:17]2[CH2:16][CH:20]=[CH:19]1>>[CH2:6]1[CH:7]2[C@@H:8]3[CH:9]=[CH:10][C@H:11]([CH:12]2[CH:13]=[CH:14]1)[CH2:15]3.[CH:1]1=[CH:2][CH:3]=[CH:4][CH2:5]1
[C:11]12([H:33])[C:12]([H:34])=[C:13]([H:35])[C:14]([H:36])([C:15]1([H:37])[H:38])[C:16]1([H:39])[C:17]2([H:40])[C:18]([H:41])([H:42])[C:19]([H:43])=[C:20]1[H:44].[C:1]1([H:21])([H:22])[C:2]([H:23])=[C:7]([H:28])[C:8]([H:29])=[C:9]1[H:30].[C:3]1([H:24])=[C:4]([H:25])[C:5]([H:26])=[C:6]([H:27])[C:10]1([H:31])[H:32]
[CH2:6]1[CH:7]2[C@@H:8]3[CH:9]=[CH:10][C@H:11]([CH:12]2[CH:13]=[CH:14]1)[CH2:15]3.[CH:1]1=[CH:2][CH:3]=[CH:4][CH2:5]1
[C:11]12([H:33])[C:12]([H:34])=[C:13]([H:35])[C:14]([H:36])([C:15]1([H:37])[H:38])[C:16]1([H:39])[C:17]2([H:40])[C:18]([H:41])([H:42])[C:19]([H:43])=[C:20]1[H:44].[C:1]1([H:21])([H:22])[C:2]2([H:23])[C:3]3([H:24])[C:4]([H:25])=[C:5]([H:26])[C:6]([H:27])([C:7]2([H:28])[C:8]([H:29])=[C:9]1[H:30])[C:10]3([H:31])[H:32]
[ [ "[C:11]12([H:33])[C:12]([H:34])=[C:13]([H:35])[C:14]([H:36])([C:15]1([H:37])[H:38])[C:16]1([H:39])[C:17]2([H:40])[C:18]([H:41])([H:42])[C:19]([H:43])=[C:20]1[H:44].[C:1]1([H:21])([H:22])[C:2]2([H:23])[C:3]3([H:24])[C:4]([H:25])=[C:5]([H:26])[C:6]([H:27])([C:7]2([H:28])[C:8]([H:29])=[C:9]1[H:30])[C:10]3([H:31]...
[ [ [ 2, 3, 1, 0 ], [ 2, 7, 1, 2 ], [ 3, 4, 1, 2 ], [ 4, 5, 2, 1 ], [ 5, 6, 1, 2 ], [ 6, 7, 1, 0 ] ] ]
87,592
Retro Diels-Alder reaction
[B:14]([F:15])([F:16])[F:17].[CH3:18][CH2:19][O:20][CH2:21][CH3:22].[CH:9]12[CH:10]=[CH:11][CH:12]([CH2:13]1)[CH:25]1[CH:24]2[CH2:23][CH:27]=[CH:26]1.[cH:1]1[c:2]([OH:3])[cH:4][cH:5][c:6]([CH3:7])[cH:8]1>>[CH:9]1=[CH:10][CH:11]=[CH:12][CH2:13]1.[CH:9]1=[CH:10][CH:11]=[CH:12][CH2:13]1.[cH:1]1[c:2]([OH:3])[cH:4][cH:5][c:...
[B:1]([F:2])([F:3])[F:4].[C:10]1([H:38])=[C:11]([H:39])[C:12]([H:40])=[C:13]([H:41])[C:14]1([H:42])[H:43].[C:15]1([H:44])=[C:16]([H:45])[C:17]([H:46])([H:47])[C:18]([H:48])=[C:19]1[H:49].[C:5]([C:6]([O:7][C:8]([C:9]([H:35])([H:36])[H:37])([H:33])[H:34])([H:31])[H:32])([H:28])([H:29])[H:30].[c:20]1([H:50])[c:21]([O:22][...
[CH:9]1=[CH:10][CH:11]=[CH:12][CH2:13]1.[CH:9]1=[CH:10][CH:11]=[CH:12][CH2:13]1.[cH:1]1[c:2]([OH:3])[cH:4][cH:5][c:6]([CH3:7])[cH:8]1
[B:1]([F:2])([F:3])[F:4].[C:10]12([H:38])[C:11]([H:39])=[C:12]([H:40])[C:13]([H:41])([C:14]1([H:42])[H:43])[C:15]1([H:44])[C:16]2([H:45])[C:17]([H:46])([H:47])[C:18]([H:48])=[C:19]1[H:49].[C:5]([C:6]([O:7][C:8]([C:9]([H:35])([H:36])[H:37])([H:33])[H:34])([H:31])[H:32])([H:28])([H:29])[H:30].[c:20]1([H:50])[c:21]([O:22]...
[ [ "[B:1]([F:2])([F:3])[F:4].[C:10]12([H:38])[C:11]([H:39])=[C:12]([H:40])[C:13]([H:41])([C:14]1([H:42])[H:43])[C:15]1([H:44])[C:16]2([H:45])[C:17]([H:46])([H:47])[C:18]([H:48])=[C:19]1[H:49].[C:5]([C:6]([O:7][C:8]([C:9]([H:35])([H:36])[H:37])([H:33])[H:34])([H:31])[H:32])([H:28])([H:29])[H:30].[c:20]1([H:50])[c...
[ [ [ 10, 11, 1, 2 ], [ 10, 16, 1, 0 ], [ 11, 12, 2, 1 ], [ 12, 13, 1, 2 ], [ 13, 15, 1, 0 ], [ 15, 16, 1, 2 ] ] ]
4,736
Retro Diels-Alder reaction
[CH:4]12[CH:5]=[CH:6][CH:7]([CH2:8]1)[CH:13]1[CH:12]2[CH2:11][CH:15]=[CH:14]1.[Cl-:9].[Li+:10].[Pd:1]([Cl:2])[Cl:3]>CO>[CH:4]1=[CH:5][CH:6]=[CH:7][CH2:8]1.[CH:4]1=[CH:5][CH:6]=[CH:7][CH2:8]1.[Pd:1]([Cl:2])[Cl:3]
[C:16]([O:17][H:33])([H:30])([H:31])[H:32].[C:1]1([H:18])=[C:2]([H:19])[C:3]([H:20])=[C:4]([H:21])[C:5]1([H:22])[H:23].[C:6]1([H:24])=[C:7]([H:25])[C:8]([H:26])([H:27])[C:9]([H:28])=[C:10]1[H:29].[Cl-:11].[Li+:12].[Pd:13]([Cl:14])[Cl:15]
[CH:4]1=[CH:5][CH:6]=[CH:7][CH2:8]1.[CH:4]1=[CH:5][CH:6]=[CH:7][CH2:8]1.[Pd:1]([Cl:2])[Cl:3]
[C:16]([O:17][H:33])([H:30])([H:31])[H:32].[C:1]12([H:18])[C:2]([H:19])=[C:3]([H:20])[C:4]([H:21])([C:5]1([H:22])[H:23])[C:6]1([H:24])[C:7]2([H:25])[C:8]([H:26])([H:27])[C:9]([H:28])=[C:10]1[H:29].[Cl-:11].[Li+:12].[Pd:13]([Cl:14])[Cl:15]
[ [ "[C:16]([O:17][H:33])([H:30])([H:31])[H:32].[C:1]12([H:18])[C:2]([H:19])=[C:3]([H:20])[C:4]([H:21])([C:5]1([H:22])[H:23])[C:6]1([H:24])[C:7]2([H:25])[C:8]([H:26])([H:27])[C:9]([H:28])=[C:10]1[H:29].[Cl-:11].[Li+:12].[Pd:13]([Cl:14])[Cl:15]>>[C:16]([O:17][H:33])([H:30])([H:31])[H:32].[C:1]1([H:18])=[C:2]([H:19...
[ [ [ 1, 2, 1, 2 ], [ 1, 7, 1, 0 ], [ 2, 3, 2, 1 ], [ 3, 4, 1, 2 ], [ 4, 6, 1, 0 ], [ 6, 7, 1, 2 ] ] ]
1,977
Retro Diels-Alder reaction
[B:14]([F:15])([F:16])[F:17].[CH3:18][CH2:19][O:20][CH2:21][CH3:22].[CH:9]12[CH:10]=[CH:11][CH:12]([CH2:13]1)[CH:25]1[CH:24]2[CH2:23][CH:27]=[CH:26]1.[cH:1]1[c:2]([OH:3])[cH:4][cH:5][c:6]([CH3:7])[cH:8]1>>[CH:9]1=[CH:10][CH:11]=[CH:12][CH2:13]1.[CH:9]1=[CH:10][CH:11]=[CH:12][CH2:13]1.[cH:1]1[c:2]([OH:3])[cH:4][cH:5][c:...
[B:1]([F:2])([F:3])[F:4].[C:10]1([H:38])=[C:11]([H:39])[C:12]([H:40])=[C:13]([H:41])[C:14]1([H:42])[H:43].[C:15]1([H:44])=[C:16]([H:45])[C:17]([H:46])([H:47])[C:18]([H:48])=[C:19]1[H:49].[C:5]([C:6]([O:7][C:8]([C:9]([H:35])([H:36])[H:37])([H:33])[H:34])([H:31])[H:32])([H:28])([H:29])[H:30].[c:20]1([H:50])[c:21]([O:22][...
[CH:9]1=[CH:10][CH:11]=[CH:12][CH2:13]1.[CH:9]1=[CH:10][CH:11]=[CH:12][CH2:13]1.[cH:1]1[c:2]([OH:3])[cH:4][cH:5][c:6]([CH3:7])[cH:8]1
[B:1]([F:2])([F:3])[F:4].[C:10]12([H:38])[C:11]([H:39])=[C:12]([H:40])[C:13]([H:41])([C:14]1([H:42])[H:43])[C:15]1([H:44])[C:16]2([H:45])[C:17]([H:46])([H:47])[C:18]([H:48])=[C:19]1[H:49].[C:5]([C:6]([O:7][C:8]([C:9]([H:35])([H:36])[H:37])([H:33])[H:34])([H:31])[H:32])([H:28])([H:29])[H:30].[c:20]1([H:50])[c:21]([O:22]...
[ [ "[B:1]([F:2])([F:3])[F:4].[C:10]12([H:38])[C:11]([H:39])=[C:12]([H:40])[C:13]([H:41])([C:14]1([H:42])[H:43])[C:15]1([H:44])[C:16]2([H:45])[C:17]([H:46])([H:47])[C:18]([H:48])=[C:19]1[H:49].[C:5]([C:6]([O:7][C:8]([C:9]([H:35])([H:36])[H:37])([H:33])[H:34])([H:31])[H:32])([H:28])([H:29])[H:30].[c:20]1([H:50])[c...
[ [ [ 10, 11, 1, 2 ], [ 10, 16, 1, 0 ], [ 11, 12, 2, 1 ], [ 12, 13, 1, 2 ], [ 13, 15, 1, 0 ], [ 15, 16, 1, 2 ] ] ]
79,078
Retro Diels-Alder reaction
[C:20]1(=[O:21])[O:22][C:23](=[O:24])[CH:25]=[CH:26]1.[CH3:1][CH:2]1[CH:3]2[CH:4]([C:5](=[O:6])/[C:7]1=[CH:8]/[c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1)[CH:15]1[CH2:16][CH:17]2[CH:18]=[CH:19]1.[CH3:27][Al:28]([Cl:29])[Cl:30].[CH3:31][CH2:32][CH2:33][CH2:34][CH2:35][CH3:36]>ClCCl>[CH3:1][CH:2]1[CH:3]=[CH:4][C:5](=[O:6]...
[C:1]1(=[O:2])[O:3][C:4](=[O:5])[C:6]([H:40])=[C:7]1[H:41].[C:22]1([H:54])=[C:26]([H:59])[C:25]([H:58])=[C:24]([H:57])[C:23]1([H:55])[H:56].[C:27]([Al:28]([Cl:29])[Cl:30])([H:60])([H:61])[H:62].[C:31]([C:32]([C:33]([C:34]([C:35]([C:36]([H:74])([H:75])[H:76])([H:72])[H:73])([H:70])[H:71])([H:68])[H:69])([H:66])[H:67])([...
[CH3:1][CH:2]1[CH:3]=[CH:4][C:5](=[O:6])/[C:7]1=[CH:8]/[c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1
[C:1]1(=[O:2])[O:3][C:4](=[O:5])[C:6]([H:40])=[C:7]1[H:41].[C:27]([Al:28]([Cl:29])[Cl:30])([H:60])([H:61])[H:62].[C:31]([C:32]([C:33]([C:34]([C:35]([C:36]([H:74])([H:75])[H:76])([H:72])[H:73])([H:70])[H:71])([H:68])[H:69])([H:66])[H:67])([H:63])([H:64])[H:65].[C:8]([C:9]1([H:45])[C:10]2([H:46])[C:11]([H:47])([C:12](=[O...
[ [ "[C:1]1(=[O:2])[O:3][C:4](=[O:5])[C:6]([H:40])=[C:7]1[H:41].[C:27]([Al:28]([Cl:29])[Cl:30])([H:60])([H:61])[H:62].[C:31]([C:32]([C:33]([C:34]([C:35]([C:36]([H:74])([H:75])[H:76])([H:72])[H:73])([H:70])[H:71])([H:68])[H:69])([H:66])[H:67])([H:63])([H:64])[H:65].[C:8]([C:9]1([H:45])[C:10]2([H:46])[C:11]([H:47])...
[ [ [ 10, 11, 1, 2 ], [ 10, 24, 1, 0 ], [ 11, 22, 1, 0 ], [ 22, 26, 1, 2 ], [ 24, 25, 1, 2 ], [ 25, 26, 2, 1 ] ] ]
79,322
Retro Diels-Alder reaction
[CH2:6]1[C@@H:7]2[C@@H:8]3[CH:9]=[CH:10][C@H:11]([C@@H:12]2[CH:13]=[CH:14]1)[CH2:15]3.[CH:1]12[CH:2]=[CH:3][CH:4]([CH2:5]1)[CH:18]1[CH:17]2[CH2:16][CH:20]=[CH:19]1>>[CH2:6]1[CH:7]2[C@@H:8]3[CH:9]=[CH:10][C@H:11]([CH:12]2[CH:13]=[CH:14]1)[CH2:15]3.[CH:1]1=[CH:2][CH:3]=[CH:4][CH2:5]1
[C:11]12([H:33])[C:12]([H:34])=[C:13]([H:35])[C:14]([H:36])([C:15]1([H:37])[H:38])[C:16]1([H:39])[C:17]2([H:40])[C:18]([H:41])([H:42])[C:19]([H:43])=[C:20]1[H:44].[C:1]1([H:21])([H:22])[C:2]([H:23])=[C:7]([H:28])[C:8]([H:29])=[C:9]1[H:30].[C:3]1([H:24])=[C:4]([H:25])[C:5]([H:26])=[C:6]([H:27])[C:10]1([H:31])[H:32]
[CH2:6]1[CH:7]2[C@@H:8]3[CH:9]=[CH:10][C@H:11]([CH:12]2[CH:13]=[CH:14]1)[CH2:15]3.[CH:1]1=[CH:2][CH:3]=[CH:4][CH2:5]1
[C:11]12([H:33])[C:12]([H:34])=[C:13]([H:35])[C:14]([H:36])([C:15]1([H:37])[H:38])[C:16]1([H:39])[C:17]2([H:40])[C:18]([H:41])([H:42])[C:19]([H:43])=[C:20]1[H:44].[C:1]1([H:21])([H:22])[C:2]2([H:23])[C:3]3([H:24])[C:4]([H:25])=[C:5]([H:26])[C:6]([H:27])([C:7]2([H:28])[C:8]([H:29])=[C:9]1[H:30])[C:10]3([H:31])[H:32]
[ [ "[C:11]12([H:33])[C:12]([H:34])=[C:13]([H:35])[C:14]([H:36])([C:15]1([H:37])[H:38])[C:16]1([H:39])[C:17]2([H:40])[C:18]([H:41])([H:42])[C:19]([H:43])=[C:20]1[H:44].[C:1]1([H:21])([H:22])[C:2]2([H:23])[C:3]3([H:24])[C:4]([H:25])=[C:5]([H:26])[C:6]([H:27])([C:7]2([H:28])[C:8]([H:29])=[C:9]1[H:30])[C:10]3([H:31]...
[ [ [ 2, 3, 1, 0 ], [ 2, 7, 1, 2 ], [ 3, 4, 1, 2 ], [ 4, 5, 2, 1 ], [ 5, 6, 1, 2 ], [ 6, 7, 1, 0 ] ] ]
23,684
Retro Diels-Alder reaction
[CH2:6]1[C@@H:7]2[C@@H:8]3[CH:9]=[CH:10][C@H:11]([C@@H:12]2[CH:13]=[CH:14]1)[CH2:15]3.[CH:1]12[CH:2]=[CH:3][CH:4]([CH2:5]1)[CH:18]1[CH:17]2[CH2:16][CH:20]=[CH:19]1>>[CH2:6]1[CH:7]2[C@@H:8]3[CH:9]=[CH:10][C@H:11]([CH:12]2[CH:13]=[CH:14]1)[CH2:15]3.[CH:1]1=[CH:2][CH:3]=[CH:4][CH2:5]1
[C:11]12([H:33])[C:12]([H:34])=[C:13]([H:35])[C:14]([H:36])([C:15]1([H:37])[H:38])[C:16]1([H:39])[C:17]2([H:40])[C:18]([H:41])([H:42])[C:19]([H:43])=[C:20]1[H:44].[C:1]1([H:21])([H:22])[C:2]([H:23])=[C:7]([H:28])[C:8]([H:29])=[C:9]1[H:30].[C:3]1([H:24])=[C:4]([H:25])[C:5]([H:26])=[C:6]([H:27])[C:10]1([H:31])[H:32]
[CH2:6]1[CH:7]2[C@@H:8]3[CH:9]=[CH:10][C@H:11]([CH:12]2[CH:13]=[CH:14]1)[CH2:15]3.[CH:1]1=[CH:2][CH:3]=[CH:4][CH2:5]1
[C:11]12([H:33])[C:12]([H:34])=[C:13]([H:35])[C:14]([H:36])([C:15]1([H:37])[H:38])[C:16]1([H:39])[C:17]2([H:40])[C:18]([H:41])([H:42])[C:19]([H:43])=[C:20]1[H:44].[C:1]1([H:21])([H:22])[C:2]2([H:23])[C:3]3([H:24])[C:4]([H:25])=[C:5]([H:26])[C:6]([H:27])([C:7]2([H:28])[C:8]([H:29])=[C:9]1[H:30])[C:10]3([H:31])[H:32]
[ [ "[C:11]12([H:33])[C:12]([H:34])=[C:13]([H:35])[C:14]([H:36])([C:15]1([H:37])[H:38])[C:16]1([H:39])[C:17]2([H:40])[C:18]([H:41])([H:42])[C:19]([H:43])=[C:20]1[H:44].[C:1]1([H:21])([H:22])[C:2]2([H:23])[C:3]3([H:24])[C:4]([H:25])=[C:5]([H:26])[C:6]([H:27])([C:7]2([H:28])[C:8]([H:29])=[C:9]1[H:30])[C:10]3([H:31]...
[ [ [ 2, 3, 1, 0 ], [ 2, 7, 1, 2 ], [ 3, 4, 1, 2 ], [ 4, 5, 2, 1 ], [ 5, 6, 1, 2 ], [ 6, 7, 1, 0 ] ] ]
87,591
Retro Diels-Alder reaction
[B:14]([F:15])([F:16])[F:17].[CH3:18][CH2:19][O:20][CH2:21][CH3:22].[CH:9]12[CH:10]=[CH:11][CH:12]([CH2:13]1)[CH:25]1[CH:24]2[CH2:23][CH:27]=[CH:26]1.[cH:1]1[c:2]([OH:3])[cH:4][cH:5][c:6]([CH3:7])[cH:8]1>>[CH:9]1=[CH:10][CH:11]=[CH:12][CH2:13]1.[CH:9]1=[CH:10][CH:11]=[CH:12][CH2:13]1.[cH:1]1[c:2]([OH:3])[cH:4][cH:5][c:...
[B:1]([F:2])([F:3])[F:4].[C:10]1([H:38])=[C:11]([H:39])[C:12]([H:40])=[C:13]([H:41])[C:14]1([H:42])[H:43].[C:15]1([H:44])=[C:16]([H:45])[C:17]([H:46])([H:47])[C:18]([H:48])=[C:19]1[H:49].[C:5]([C:6]([O:7][C:8]([C:9]([H:35])([H:36])[H:37])([H:33])[H:34])([H:31])[H:32])([H:28])([H:29])[H:30].[c:20]1([H:50])[c:21]([O:22][...
[CH:9]1=[CH:10][CH:11]=[CH:12][CH2:13]1.[CH:9]1=[CH:10][CH:11]=[CH:12][CH2:13]1.[cH:1]1[c:2]([OH:3])[cH:4][cH:5][c:6]([CH3:7])[cH:8]1
[B:1]([F:2])([F:3])[F:4].[C:10]12([H:38])[C:11]([H:39])=[C:12]([H:40])[C:13]([H:41])([C:14]1([H:42])[H:43])[C:15]1([H:44])[C:16]2([H:45])[C:17]([H:46])([H:47])[C:18]([H:48])=[C:19]1[H:49].[C:5]([C:6]([O:7][C:8]([C:9]([H:35])([H:36])[H:37])([H:33])[H:34])([H:31])[H:32])([H:28])([H:29])[H:30].[c:20]1([H:50])[c:21]([O:22]...
[ [ "[B:1]([F:2])([F:3])[F:4].[C:10]12([H:38])[C:11]([H:39])=[C:12]([H:40])[C:13]([H:41])([C:14]1([H:42])[H:43])[C:15]1([H:44])[C:16]2([H:45])[C:17]([H:46])([H:47])[C:18]([H:48])=[C:19]1[H:49].[C:5]([C:6]([O:7][C:8]([C:9]([H:35])([H:36])[H:37])([H:33])[H:34])([H:31])[H:32])([H:28])([H:29])[H:30].[c:20]1([H:50])[c...
[ [ [ 10, 11, 1, 2 ], [ 10, 16, 1, 0 ], [ 11, 12, 2, 1 ], [ 12, 13, 1, 2 ], [ 13, 15, 1, 0 ], [ 15, 16, 1, 2 ] ] ]
79,080
Retro Diels-Alder reaction
[C:30]1(=[O:31])[O:32][C:33](=[O:34])[CH:35]=[CH:36]1.[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][CH2:7][CH2:8][CH2:9]/[CH:10]=[C:11]1\[CH:12]([CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH3:20])[CH:21]2[CH:22]([C:23]1=[O:24])[CH:25]1[CH2:26][CH:27]2[CH:28]=[CH:29]1.[CH3:37][Al:38]([Cl:39])[Cl:40]>ClCCl>[CH3:1...
[C:1]1(=[O:2])[O:3][C:4](=[O:5])[C:6]([H:44])=[C:7]1[H:45].[C:32]1([H:80])=[C:36]([H:85])[C:35]([H:84])=[C:34]([H:83])[C:33]1([H:81])[H:82].[C:37]([Al:38]([Cl:39])[Cl:40])([H:86])([H:87])[H:88].[C:8]([O:9][C:10](=[O:11])[C:12]([C:13]([C:14]([C:15]([C:16]([C:17](=[C:18]1[C:19]([C:20]([C:21]([C:22]([C:23]([C:24]([C:25]([...
[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][CH2:7][CH2:8][CH2:9]/[CH:10]=[C:11]1/[CH:12]([CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH3:20])[CH:21]=[CH:22][C:23]1=[O:24].[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][CH2:7][CH2:8][CH2:9]/[CH:10]=[C:11]1\[CH:12]([CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19...
[C:1]1(=[O:2])[O:3][C:4](=[O:5])[C:6]([H:44])=[C:7]1[H:45].[C:37]([Al:38]([Cl:39])[Cl:40])([H:86])([H:87])[H:88].[C:8]([O:9][C:10](=[O:11])[C:12]([C:13]([C:14]([C:15]([C:16]([C:17](=[C:18]1[C:19]([C:20]([C:21]([C:22]([C:23]([C:24]([C:25]([C:26]([C:27]([H:75])([H:76])[H:77])([H:73])[H:74])([H:71])[H:72])([H:69])[H:70])(...
[ [ "[C:1]1(=[O:2])[O:3][C:4](=[O:5])[C:6]([H:44])=[C:7]1[H:45].[C:37]([Al:38]([Cl:39])[Cl:40])([H:86])([H:87])[H:88].[C:8]([O:9][C:10](=[O:11])[C:12]([C:13]([C:14]([C:15]([C:16]([C:17](=[C:18]1[C:19]([C:20]([C:21]([C:22]([C:23]([C:24]([C:25]([C:26]([C:27]([H:75])([H:76])[H:77])([H:73])[H:74])([H:71])[H:72])([H:6...
[ [ [ 28, 29, 1, 2 ], [ 28, 34, 1, 0 ], [ 29, 32, 1, 0 ], [ 32, 36, 1, 2 ], [ 34, 35, 1, 2 ], [ 35, 36, 2, 1 ] ] ]
16,525
Retro Diels-Alder reaction
[CH2:16]1[CH:17]2[CH:18]3[CH:19]=[CH:20][CH:21]([CH:22]2[CH:23]=[CH:24]1)[CH2:25]3.[CH2:26]=[CH:27][CH2:28][CH2:29][CH2:30][CH3:31].[CH:1]12[CH2:2][CH:3]([CH:4]=[CH:5]1)[CH:11]([c:10]1[cH:9][cH:8][c:7]3[c:14]([cH:13]1)[CH:15]=[CH:6]3)[CH2:12]2.[CH:32]([O:33][CH2:34][CH3:35])=[CH2:36]>C1CCOC1.CO>[CH:1]1=[CH:5][CH:4]=[CH...
[C:11](=[C:12]([C:13]([C:14]([C:15]([C:16]([H:65])([H:66])[H:67])([H:63])[H:64])([H:61])[H:62])([H:59])[H:60])[H:58])([H:56])[H:57].[C:17]12([H:68])[C:18]([H:69])([H:70])[C:19]([H:71])([C:20]([H:72])=[C:21]1[H:73])[C:22]([c:23]1[c:24]([H:75])[c:25]([H:76])[c:26]3[c:27]([c:28]1[H:77])[C:29]([H:78])=[C:30]3[H:79])([H:74]...
[CH:1]1=[CH:5][CH:4]=[CH:3][CH2:2]1.[CH:1]1=[CH:5][CH:4]=[CH:3][CH2:2]1.[CH:37]1=[CH:51][c:50]2[c:38]1[cH:39][cH:40][c:41]([CH:42]1[CH2:43][CH:44]3[CH2:45][CH:46]1[CH:47]=[CH:48]3)[cH:49]2
[C:11](=[C:12]([C:13]([C:14]([C:15]([C:16]([H:65])([H:66])[H:67])([H:63])[H:64])([H:61])[H:62])([H:59])[H:60])[H:58])([H:56])[H:57].[C:17]12([H:68])[C:18]([H:69])([H:70])[C:19]([H:71])([C:20]([H:72])=[C:21]1[H:73])[C:22]([c:23]1[c:24]([H:75])[c:25]([H:76])[c:26]3[c:27]([c:28]1[H:77])[C:29]([H:78])=[C:30]3[H:79])([H:74]...
[ [ "[C:11](=[C:12]([C:13]([C:14]([C:15]([C:16]([H:65])([H:66])[H:67])([H:63])[H:64])([H:61])[H:62])([H:59])[H:60])[H:58])([H:56])[H:57].[C:17]12([H:68])[C:18]([H:69])([H:70])[C:19]([H:71])([C:20]([H:72])=[C:21]1[H:73])[C:22]([c:23]1[c:24]([H:75])[c:25]([H:76])[c:26]3[c:27]([c:28]1[H:77])[C:29]([H:78])=[C:30]3[H:...
[ [ [ 2, 3, 1, 0 ], [ 2, 7, 1, 2 ], [ 3, 4, 1, 2 ], [ 4, 5, 2, 1 ], [ 5, 6, 1, 2 ], [ 6, 7, 1, 0 ] ] ]
87,119
Retro Diels-Alder reaction
[C:7]([O:8][CH3:9])(=[O:10])/[CH:11]=[CH:12]\[C:13]([O:14][CH3:15])=[O:16].[CH3:1][C:2]1=[CH:6][CH:5]2[CH:4]([CH2:3]1)[CH:21]1[CH:20]=[C:18]([CH3:19])[CH:17]2[CH2:22]1>>[C:7]([O:8][CH3:9])(=[O:10])/[CH:11]=[CH:12]\[C:13]([O:14][CH3:15])=[O:16].[CH3:1][C:2]1=[CH:6][CH:5]=[CH:4][CH2:3]1
[C:11]([C:12]1=[C:13]([H:34])[C:14]([H:35])=[C:15]([H:36])[C:16]1([H:37])[H:38])([H:31])([H:32])[H:33].[C:17]1([H:39])=[C:18]([H:40])[C:19]([C:20]([H:41])([H:42])[H:43])=[C:21]([H:44])[C:22]1([H:45])[H:46].[C:1]([O:2][C:3]([H:23])([H:24])[H:25])(=[O:4])[C:5](=[C:6]([C:7]([O:8][C:9]([H:28])([H:29])[H:30])=[O:10])[H:27])...
[C:7]([O:8][CH3:9])(=[O:10])/[CH:11]=[CH:12]\[C:13]([O:14][CH3:15])=[O:16].[CH3:1][C:2]1=[CH:6][CH:5]=[CH:4][CH2:3]1
[C:11]([C:12]1=[C:13]([H:34])[C:14]2([H:35])[C:15]([H:36])([C:16]1([H:37])[H:38])[C:17]1([H:39])[C:18]([H:40])=[C:19]([C:20]([H:41])([H:42])[H:43])[C:21]2([H:44])[C:22]1([H:45])[H:46])([H:31])([H:32])[H:33].[C:1]([O:2][C:3]([H:23])([H:24])[H:25])(=[O:4])[C:5](=[C:6]([C:7]([O:8][C:9]([H:28])([H:29])[H:30])=[O:10])[H:27]...
[ [ "[C:11]([C:12]1=[C:13]([H:34])[C:14]2([H:35])[C:15]([H:36])([C:16]1([H:37])[H:38])[C:17]1([H:39])[C:18]([H:40])=[C:19]([C:20]([H:41])([H:42])[H:43])[C:21]2([H:44])[C:22]1([H:45])[H:46])([H:31])([H:32])[H:33].[C:1]([O:2][C:3]([H:23])([H:24])[H:25])(=[O:4])[C:5](=[C:6]([C:7]([O:8][C:9]([H:28])([H:29])[H:30])=[O...
[ [ [ 14, 15, 1, 2 ], [ 14, 21, 1, 0 ], [ 15, 17, 1, 0 ], [ 17, 18, 1, 2 ], [ 18, 19, 2, 1 ], [ 19, 21, 1, 2 ] ] ]
16,550
Retro Diels-Alder reaction
[CH3:10][C:11]1=[CH:15][CH:14]=[CH:13][CH2:12]1.[CH3:6][C:7]1([CH3:8])[CH2:9][CH:16]2[CH2:17][CH:18]1[CH:19]=[CH:20]2.[CH:1]1=[CH:5][CH:4]=[CH:3][CH2:2]1>>[CH3:10][C:11]1=[CH:15][CH:14]=[CH:13][CH2:12]1.[CH3:6][C:7]([CH3:8])=[CH2:9].[CH:1]1=[CH:5][CH:4]=[CH:3][CH2:2]1
[C:11]1([H:37])=[C:15]([H:42])[C:14]([H:41])=[C:13]([H:40])[C:12]1([H:38])[H:39].[C:16]1([H:43])=[C:17]([H:44])[C:18]([H:45])=[C:19]([H:46])[C:20]1([H:47])[H:48].[C:1]([C:2]1=[C:3]([H:24])[C:4]([H:25])=[C:5]([H:26])[C:6]1([H:27])[H:28])([H:21])([H:22])[H:23].[C:7]([C:8]([C:9]([H:32])([H:33])[H:34])=[C:10]([H:35])[H:36]...
[CH3:10][C:11]1=[CH:15][CH:14]=[CH:13][CH2:12]1.[CH3:6][C:7]([CH3:8])=[CH2:9].[CH:1]1=[CH:5][CH:4]=[CH:3][CH2:2]1
[C:16]1([H:43])=[C:17]([H:44])[C:18]([H:45])=[C:19]([H:46])[C:20]1([H:47])[H:48].[C:1]([C:2]1=[C:3]([H:24])[C:4]([H:25])=[C:5]([H:26])[C:6]1([H:27])[H:28])([H:21])([H:22])[H:23].[C:7]([C:8]1([C:9]([H:32])([H:33])[H:34])[C:10]([H:35])([H:36])[C:11]2([H:37])[C:12]([H:38])([H:39])[C:13]1([H:40])[C:14]([H:41])=[C:15]2[H:42...
[ [ "[C:16]1([H:43])=[C:17]([H:44])[C:18]([H:45])=[C:19]([H:46])[C:20]1([H:47])[H:48].[C:1]([C:2]1=[C:3]([H:24])[C:4]([H:25])=[C:5]([H:26])[C:6]1([H:27])[H:28])([H:21])([H:22])[H:23].[C:7]([C:8]1([C:9]([H:32])([H:33])[H:34])[C:10]([H:35])([H:36])[C:11]2([H:37])[C:12]([H:38])([H:39])[C:13]1([H:40])[C:14]([H:41])=[...
[ [ [ 8, 10, 1, 2 ], [ 8, 13, 1, 0 ], [ 10, 11, 1, 0 ], [ 11, 15, 1, 2 ], [ 13, 14, 1, 2 ], [ 14, 15, 2, 1 ] ] ]
44,369
Retro Diels-Alder reaction
[B:13]([F:14])([F:15])[F:16].[CH:8]12[CH:9]=[CH:10][CH:11]([CH2:12]1)[CH:19]1[CH:18]2[CH2:17][CH:21]=[CH:20]1.[c:1]1([OH:2])[cH:3][cH:4][cH:5][cH:6][cH:7]1>>[CH:8]1=[CH:9][CH:10]=[CH:11][CH2:12]1.[CH:8]1=[CH:9][CH:10]=[CH:11][CH2:12]1.[c:1]1([OH:2])[cH:3][cH:4][cH:5][cH:6][cH:7]1
[B:1]([F:2])([F:3])[F:4].[C:10]1([H:28])=[C:11]([H:29])[C:12]([H:30])([H:31])[C:13]([H:32])=[C:14]1[H:33].[C:5]1([H:22])=[C:6]([H:23])[C:7]([H:24])=[C:8]([H:25])[C:9]1([H:26])[H:27].[c:15]1([O:16][H:34])[c:17]([H:35])[c:18]([H:36])[c:19]([H:37])[c:20]([H:38])[c:21]1[H:39]
[CH:8]1=[CH:9][CH:10]=[CH:11][CH2:12]1.[CH:8]1=[CH:9][CH:10]=[CH:11][CH2:12]1.[c:1]1([OH:2])[cH:3][cH:4][cH:5][cH:6][cH:7]1
[B:1]([F:2])([F:3])[F:4].[C:5]12([H:22])[C:6]([H:23])=[C:7]([H:24])[C:8]([H:25])([C:9]1([H:26])[H:27])[C:10]1([H:28])[C:11]2([H:29])[C:12]([H:30])([H:31])[C:13]([H:32])=[C:14]1[H:33].[c:15]1([O:16][H:34])[c:17]([H:35])[c:18]([H:36])[c:19]([H:37])[c:20]([H:38])[c:21]1[H:39]
[ [ "[B:1]([F:2])([F:3])[F:4].[C:5]12([H:22])[C:6]([H:23])=[C:7]([H:24])[C:8]([H:25])([C:9]1([H:26])[H:27])[C:10]1([H:28])[C:11]2([H:29])[C:12]([H:30])([H:31])[C:13]([H:32])=[C:14]1[H:33].[c:15]1([O:16][H:34])[c:17]([H:35])[c:18]([H:36])[c:19]([H:37])[c:20]([H:38])[c:21]1[H:39]>>[B:1]([F:2])([F:3])[F:4].[C:10]1([...
[ [ [ 5, 6, 1, 2 ], [ 5, 11, 1, 0 ], [ 6, 7, 2, 1 ], [ 7, 8, 1, 2 ], [ 8, 10, 1, 0 ], [ 10, 11, 1, 2 ] ] ]
16,008
Retro Diels-Alder reaction
[CH2:11]1[CH2:12][CH:13]2[CH2:14][CH:15]1[CH:16]=[CH:17]2.[CH2:1]1[CH:2]2[CH:3]3[CH:4]=[CH:5][CH:6]([CH:7]2[CH:8]=[CH:9]1)[CH2:10]3>>[CH2:11]=[CH2:12].[CH2:1]1[CH:2]2[CH:3]3[CH:4]=[CH:5][CH:6]([CH:7]2[CH:8]=[CH:9]1)[CH2:10]3.[CH:18]12[CH2:19][CH:20]([CH2:21][CH2:22]1)[CH:23]=[CH:24]2
[C:1](=[C:2]([H:20])[H:21])([H:18])[H:19].[C:3]1([H:22])=[C:7]([H:27])[C:6]([H:26])=[C:5]([H:25])[C:4]1([H:23])[H:24].[C:8]1([H:28])([H:29])[C:9]2([H:30])[C:10]3([H:31])[C:11]([H:32])=[C:12]([H:33])[C:13]([H:34])([C:14]2([H:35])[C:15]([H:36])=[C:16]1[H:37])[C:17]3([H:38])[H:39]
[CH2:11]=[CH2:12].[CH2:1]1[CH:2]2[CH:3]3[CH:4]=[CH:5][CH:6]([CH:7]2[CH:8]=[CH:9]1)[CH2:10]3.[CH:18]12[CH2:19][CH:20]([CH2:21][CH2:22]1)[CH:23]=[CH:24]2
[C:1]1([H:18])([H:19])[C:2]([H:20])([H:21])[C:3]2([H:22])[C:4]([H:23])([H:24])[C:5]1([H:25])[C:6]([H:26])=[C:7]2[H:27].[C:8]1([H:28])([H:29])[C:9]2([H:30])[C:10]3([H:31])[C:11]([H:32])=[C:12]([H:33])[C:13]([H:34])([C:14]2([H:35])[C:15]([H:36])=[C:16]1[H:37])[C:17]3([H:38])[H:39]
[ [ "[C:1]1([H:18])([H:19])[C:2]([H:20])([H:21])[C:3]2([H:22])[C:4]([H:23])([H:24])[C:5]1([H:25])[C:6]([H:26])=[C:7]2[H:27].[C:8]1([H:28])([H:29])[C:9]2([H:30])[C:10]3([H:31])[C:11]([H:32])=[C:12]([H:33])[C:13]([H:34])([C:14]2([H:35])[C:15]([H:36])=[C:16]1[H:37])[C:17]3([H:38])[H:39]>>[C:1](=[C:2]([H:20])[H:21])(...
[ [ [ 1, 2, 1, 2 ], [ 1, 5, 1, 0 ], [ 2, 3, 1, 0 ], [ 3, 7, 1, 2 ], [ 5, 6, 1, 2 ], [ 6, 7, 2, 1 ] ] ]
74,040
Retro Diels-Alder reaction
[CH2:6]1[C@@H:7]2[C@@H:8]3[CH:9]=[CH:10][C@H:11]([C@@H:12]2[CH:13]=[CH:14]1)[CH2:15]3.[CH:1]12[CH:2]=[CH:3][CH:4]([CH2:5]1)[CH:18]1[CH:17]2[CH2:16][CH:20]=[CH:19]1>>[CH2:6]1[CH:7]2[C@@H:8]3[CH:9]=[CH:10][C@H:11]([CH:12]2[CH:13]=[CH:14]1)[CH2:15]3.[CH:1]1=[CH:2][CH:3]=[CH:4][CH2:5]1
[C:11]12([H:33])[C:12]([H:34])=[C:13]([H:35])[C:14]([H:36])([C:15]1([H:37])[H:38])[C:16]1([H:39])[C:17]2([H:40])[C:18]([H:41])([H:42])[C:19]([H:43])=[C:20]1[H:44].[C:1]1([H:21])([H:22])[C:2]([H:23])=[C:7]([H:28])[C:8]([H:29])=[C:9]1[H:30].[C:3]1([H:24])=[C:4]([H:25])[C:5]([H:26])=[C:6]([H:27])[C:10]1([H:31])[H:32]
[CH2:6]1[CH:7]2[C@@H:8]3[CH:9]=[CH:10][C@H:11]([CH:12]2[CH:13]=[CH:14]1)[CH2:15]3.[CH:1]1=[CH:2][CH:3]=[CH:4][CH2:5]1
[C:11]12([H:33])[C:12]([H:34])=[C:13]([H:35])[C:14]([H:36])([C:15]1([H:37])[H:38])[C:16]1([H:39])[C:17]2([H:40])[C:18]([H:41])([H:42])[C:19]([H:43])=[C:20]1[H:44].[C:1]1([H:21])([H:22])[C:2]2([H:23])[C:3]3([H:24])[C:4]([H:25])=[C:5]([H:26])[C:6]([H:27])([C:7]2([H:28])[C:8]([H:29])=[C:9]1[H:30])[C:10]3([H:31])[H:32]
[ [ "[C:11]12([H:33])[C:12]([H:34])=[C:13]([H:35])[C:14]([H:36])([C:15]1([H:37])[H:38])[C:16]1([H:39])[C:17]2([H:40])[C:18]([H:41])([H:42])[C:19]([H:43])=[C:20]1[H:44].[C:1]1([H:21])([H:22])[C:2]2([H:23])[C:3]3([H:24])[C:4]([H:25])=[C:5]([H:26])[C:6]([H:27])([C:7]2([H:28])[C:8]([H:29])=[C:9]1[H:30])[C:10]3([H:31]...
[ [ [ 2, 3, 1, 0 ], [ 2, 7, 1, 2 ], [ 3, 4, 1, 2 ], [ 4, 5, 2, 1 ], [ 5, 6, 1, 2 ], [ 6, 7, 1, 0 ] ] ]
1,980
Retro Diels-Alder reaction
[B:14]([F:15])([F:16])[F:17].[CH3:18][CH2:19][O:20][CH2:21][CH3:22].[CH:9]12[CH:10]=[CH:11][CH:12]([CH2:13]1)[CH:25]1[CH:24]2[CH2:23][CH:27]=[CH:26]1.[cH:1]1[c:2]([OH:3])[cH:4][cH:5][c:6]([CH3:7])[cH:8]1>>[CH:9]1=[CH:10][CH:11]=[CH:12][CH2:13]1.[CH:9]1=[CH:10][CH:11]=[CH:12][CH2:13]1.[cH:1]1[c:2]([OH:3])[cH:4][cH:5][c:...
[B:1]([F:2])([F:3])[F:4].[C:10]1([H:38])=[C:11]([H:39])[C:12]([H:40])=[C:13]([H:41])[C:14]1([H:42])[H:43].[C:15]1([H:44])=[C:16]([H:45])[C:17]([H:46])([H:47])[C:18]([H:48])=[C:19]1[H:49].[C:5]([C:6]([O:7][C:8]([C:9]([H:35])([H:36])[H:37])([H:33])[H:34])([H:31])[H:32])([H:28])([H:29])[H:30].[c:20]1([H:50])[c:21]([O:22][...
[CH:9]1=[CH:10][CH:11]=[CH:12][CH2:13]1.[CH:9]1=[CH:10][CH:11]=[CH:12][CH2:13]1.[cH:1]1[c:2]([OH:3])[cH:4][cH:5][c:6]([CH3:7])[cH:8]1
[B:1]([F:2])([F:3])[F:4].[C:10]12([H:38])[C:11]([H:39])=[C:12]([H:40])[C:13]([H:41])([C:14]1([H:42])[H:43])[C:15]1([H:44])[C:16]2([H:45])[C:17]([H:46])([H:47])[C:18]([H:48])=[C:19]1[H:49].[C:5]([C:6]([O:7][C:8]([C:9]([H:35])([H:36])[H:37])([H:33])[H:34])([H:31])[H:32])([H:28])([H:29])[H:30].[c:20]1([H:50])[c:21]([O:22]...
[ [ "[B:1]([F:2])([F:3])[F:4].[C:10]12([H:38])[C:11]([H:39])=[C:12]([H:40])[C:13]([H:41])([C:14]1([H:42])[H:43])[C:15]1([H:44])[C:16]2([H:45])[C:17]([H:46])([H:47])[C:18]([H:48])=[C:19]1[H:49].[C:5]([C:6]([O:7][C:8]([C:9]([H:35])([H:36])[H:37])([H:33])[H:34])([H:31])[H:32])([H:28])([H:29])[H:30].[c:20]1([H:50])[c...
[ [ [ 10, 11, 1, 2 ], [ 10, 16, 1, 0 ], [ 11, 12, 2, 1 ], [ 12, 13, 1, 2 ], [ 13, 15, 1, 0 ], [ 15, 16, 1, 2 ] ] ]
47,892
Bromo Grignard preparation
[CH3:16][N:17]([CH3:18])[CH2:19][CH2:20][O:21][c:22]1[cH:23][cH:24][c:25]([C:26]([CH:27]([CH2:28][CH3:29])[c:30]2[cH:31][cH:32][cH:33][cH:34][cH:35]2)=[O:36])[cH:37][cH:38]1.[Cl-:39].[Mg:15].[NH4+:40].[O:1]1[CH2:2][CH2:3][CH2:4][CH2:5][CH:6]1[O:7][c:8]1[cH:9][cH:10][c:11]([Br:12])[cH:13][cH:14]1.[O:41]1[CH2:42][CH2:43]...
[C:1]([N:2]([C:3]([H:54])([H:55])[H:56])[C:4]([C:5]([O:6][c:7]1[c:8]([H:61])[c:9]([H:62])[c:10]([C:11]([C:12]([C:13]([C:14]([H:66])([H:67])[H:68])([H:64])[H:65])([c:15]2[c:16]([H:69])[c:17]([H:70])[c:18]([H:71])[c:19]([H:72])[c:20]2[H:73])[H:63])=[O:21])[c:22]([H:74])[c:23]1[H:75])([H:59])[H:60])([H:57])[H:58])([H:51])...
[O:1]1[CH2:2][CH2:3][CH2:4][CH2:5][CH:6]1[O:7][c:8]1[cH:9][cH:10][c:11]([Mg:46][Br:12])[cH:13][cH:14]1
[C:1]([N:2]([C:3]([H:54])([H:55])[H:56])[C:4]([C:5]([O:6][c:7]1[c:8]([H:61])[c:9]([H:62])[c:10]([C:11]([C:12]([C:13]([C:14]([H:66])([H:67])[H:68])([H:64])[H:65])([c:15]2[c:16]([H:69])[c:17]([H:70])[c:18]([H:71])[c:19]([H:72])[c:20]2[H:73])[H:63])=[O:21])[c:22]([H:74])[c:23]1[H:75])([H:59])[H:60])([H:57])[H:58])([H:51])...
[ [ "[C:1]([N:2]([C:3]([H:54])([H:55])[H:56])[C:4]([C:5]([O:6][c:7]1[c:8]([H:61])[c:9]([H:62])[c:10]([C:11]([C:12]([C:13]([C:14]([H:66])([H:67])[H:68])([H:64])[H:65])([c:15]2[c:16]([H:69])[c:17]([H:70])[c:18]([H:71])[c:19]([H:72])[c:20]2[H:73])[H:63])=[O:21])[c:22]([H:74])[c:23]1[H:75])([H:59])[H:60])([H:57])[H:5...
[ [ [ 25, 38, 0, 1 ], [ 37, 38, 1, 0 ] ], [ [ 25, 37, 0, 1 ] ] ]
55,938
Bromo Grignard preparation
[Br:1][c:2]1[cH:3][cH:4][c:5]([O:6][CH3:7])[cH:8][cH:9]1.[CH2:11]([Cl:12])[Cl:13].[Cl:14][c:15]1[cH:16][c:17]2[c:18]([cH:19][cH:20]1)[CH:21]1[CH:22]3[CH2:23][CH2:24][CH:25]([CH2:26][CH:27]1[C:28]2=[O:29])[N:30]3[CH3:31].[Mg:10].[O:32]1[CH2:33][CH2:34][CH2:35][CH2:36]1>>[Br:1][Mg:37][c:2]1[cH:3][cH:4][c:5]([O:6][CH3:7])...
[Br:1][Mg:31][c:2]1[c:3]([H:37])[c:4]([H:38])[c:5]([O:6][C:7]([H:39])([H:40])[H:41])[c:8]([H:42])[c:9]1[H:43].[C:10]([Cl:11])([Cl:12])([H:44])[H:45].[Cl:13][c:14]1[c:15]([H:46])[c:16]2[c:17]([c:18]([H:47])[c:19]1[H:48])[C:20]1([H:49])[C:21]3([H:50])[C:22]([H:51])([H:52])[C:23]([H:53])([H:54])[C:24]([H:55])([C:25]([H:56...
[Br:1][Mg:37][c:2]1[cH:3][cH:4][c:5]([O:6][CH3:7])[cH:8][cH:9]1
[Br:1][c:2]1[c:3]([H:37])[c:4]([H:38])[c:5]([O:6][C:7]([H:39])([H:40])[H:41])[c:8]([H:42])[c:9]1[H:43].[C:10]([Cl:11])([Cl:12])([H:44])[H:45].[Cl:13][c:14]1[c:15]([H:46])[c:16]2[c:17]([c:18]([H:47])[c:19]1[H:48])[C:20]1([H:49])[C:21]3([H:50])[C:22]([H:51])([H:52])[C:23]([H:53])([H:54])[C:24]([H:55])([C:25]([H:56])([H:5...
[ [ "[Br:1][c:2]1[c:3]([H:37])[c:4]([H:38])[c:5]([O:6][C:7]([H:39])([H:40])[H:41])[c:8]([H:42])[c:9]1[H:43].[C:10]([Cl:11])([Cl:12])([H:44])[H:45].[Cl:13][c:14]1[c:15]([H:46])[c:16]2[c:17]([c:18]([H:47])[c:19]1[H:48])[C:20]1([H:49])[C:21]3([H:50])[C:22]([H:51])([H:52])[C:23]([H:53])([H:54])[C:24]([H:55])([C:25]([...
[ [ [ 1, 2, 1, 0 ], [ 1, 31, 0, 1 ] ], [ [ 2, 31, 0, 1 ] ] ]
17,949
Bromo Grignard preparation
[Br:1][C:2]12[CH2:3][CH:4]3[CH2:5][CH:6]([CH2:7][CH:8]([CH2:9]3)[CH2:10]1)[CH2:11]2.[CH2:12]([O:13][CH2:14][CH2:15][CH2:16][CH3:17])[CH2:18][CH2:19][CH3:20].[CH2:22]([Br:23])[CH3:24].[Mg:21]>>[Br:1][Mg:25][C:2]12[CH2:3][CH:4]3[CH2:5][CH:6]([CH2:7][CH:8]([CH2:9]3)[CH2:10]1)[CH2:11]2.[CH2:12]([O:13][CH2:14][CH2:15][CH2:1...
[Br:1][Mg:24][C:2]12[C:3]([H:25])([H:26])[C:4]3([H:27])[C:5]([H:28])([H:29])[C:6]([H:30])([C:7]([H:31])([H:32])[C:8]([H:33])([C:9]3([H:34])[H:35])[C:10]1([H:36])[H:37])[C:11]2([H:38])[H:39].[C:12]([O:13][C:14]([C:15]([C:16]([C:17]([H:48])([H:49])[H:50])([H:46])[H:47])([H:44])[H:45])([H:42])[H:43])([C:18]([C:19]([C:20](...
[Br:1][Mg:25][C:2]12[CH2:3][CH:4]3[CH2:5][CH:6]([CH2:7][CH:8]([CH2:9]3)[CH2:10]1)[CH2:11]2.[CH2:12]([O:13][CH2:14][CH2:15][CH2:16][CH3:17])[CH2:18][CH2:19][CH3:20]
[Br:1][C:2]12[C:3]([H:25])([H:26])[C:4]3([H:27])[C:5]([H:28])([H:29])[C:6]([H:30])([C:7]([H:31])([H:32])[C:8]([H:33])([C:9]3([H:34])[H:35])[C:10]1([H:36])[H:37])[C:11]2([H:38])[H:39].[C:12]([O:13][C:14]([C:15]([C:16]([C:17]([H:48])([H:49])[H:50])([H:46])[H:47])([H:44])[H:45])([H:42])[H:43])([C:18]([C:19]([C:20]([H:55])...
[ [ "[Br:1][C:2]12[C:3]([H:25])([H:26])[C:4]3([H:27])[C:5]([H:28])([H:29])[C:6]([H:30])([C:7]([H:31])([H:32])[C:8]([H:33])([C:9]3([H:34])[H:35])[C:10]1([H:36])[H:37])[C:11]2([H:38])[H:39].[C:12]([O:13][C:14]([C:15]([C:16]([C:17]([H:48])([H:49])[H:50])([H:46])[H:47])([H:44])[H:45])([H:42])[H:43])([C:18]([C:19]([C:...
[ [ [ 1, 2, 1, 0 ], [ 1, 24, 0, 1 ] ], [ [ 2, 24, 0, 1 ] ] ]
24,097
Bromo Grignard preparation
[Br:18][CH:19]([Br:20])[CH3:21].[Br:1][c:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]2)[cH:12][cH:13][c:14]1[CH2:15][CH3:16].[Mg:17]>C1CCOC1>[Br:1][Mg:22][c:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]2)[cH:12][cH:13][c:14]1[CH2:15][CH3:16]
[Br:1][C:2]([Br:3])([C:4]([H:28])([H:29])[H:30])[H:27].[Br:5][Mg:21][c:6]1[c:7]([H:31])[c:8](-[c:9]2[c:10]([H:32])[c:11]([H:33])[c:12]([Cl:13])[c:14]([H:34])[c:15]2[H:35])[c:16]([H:36])[c:17]([H:37])[c:18]1[C:19]([C:20]([H:40])([H:41])[H:42])([H:38])[H:39].[C:22]1([H:43])([H:44])[C:23]([H:45])([H:46])[C:24]([H:47])([H:...
[Br:1][Mg:22][c:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]2)[cH:12][cH:13][c:14]1[CH2:15][CH3:16]
[Br:1][C:2]([Br:3])([C:4]([H:28])([H:29])[H:30])[H:27].[Br:5][c:6]1[c:7]([H:31])[c:8](-[c:9]2[c:10]([H:32])[c:11]([H:33])[c:12]([Cl:13])[c:14]([H:34])[c:15]2[H:35])[c:16]([H:36])[c:17]([H:37])[c:18]1[C:19]([C:20]([H:40])([H:41])[H:42])([H:38])[H:39].[C:22]1([H:43])([H:44])[C:23]([H:45])([H:46])[C:24]([H:47])([H:48])[O:...
[ [ "[Br:1][C:2]([Br:3])([C:4]([H:28])([H:29])[H:30])[H:27].[Br:5][c:6]1[c:7]([H:31])[c:8](-[c:9]2[c:10]([H:32])[c:11]([H:33])[c:12]([Cl:13])[c:14]([H:34])[c:15]2[H:35])[c:16]([H:36])[c:17]([H:37])[c:18]1[C:19]([C:20]([H:40])([H:41])[H:42])([H:38])[H:39].[C:22]1([H:43])([H:44])[C:23]([H:45])([H:46])[C:24]([H:47])...
[ [ [ 5, 6, 1, 0 ], [ 5, 21, 0, 1 ] ], [ [ 6, 21, 0, 1 ] ] ]
39,064
Bromo Grignard preparation
[Br:1][C:2]12[CH2:3][CH:4]3[CH2:5][CH:6]([CH2:7][CH:8]([CH2:9]3)[CH2:10]1)[CH2:11]2.[CH2:12]([O:13][CH2:14][CH2:15][CH2:16][CH3:17])[CH2:18][CH2:19][CH3:20].[CH2:22]([Br:23])[CH3:24].[Mg:21]>>[Br:1][Mg:25][C:2]12[CH2:3][CH:4]3[CH2:5][CH:6]([CH2:7][CH:8]([CH2:9]3)[CH2:10]1)[CH2:11]2.[CH2:12]([O:13][CH2:14][CH2:15][CH2:1...
[Br:1][Mg:24][C:2]12[C:3]([H:25])([H:26])[C:4]3([H:27])[C:5]([H:28])([H:29])[C:6]([H:30])([C:7]([H:31])([H:32])[C:8]([H:33])([C:9]3([H:34])[H:35])[C:10]1([H:36])[H:37])[C:11]2([H:38])[H:39].[C:12]([O:13][C:14]([C:15]([C:16]([C:17]([H:48])([H:49])[H:50])([H:46])[H:47])([H:44])[H:45])([H:42])[H:43])([C:18]([C:19]([C:20](...
[Br:1][Mg:25][C:2]12[CH2:3][CH:4]3[CH2:5][CH:6]([CH2:7][CH:8]([CH2:9]3)[CH2:10]1)[CH2:11]2.[CH2:12]([O:13][CH2:14][CH2:15][CH2:16][CH3:17])[CH2:18][CH2:19][CH3:20]
[Br:1][C:2]12[C:3]([H:25])([H:26])[C:4]3([H:27])[C:5]([H:28])([H:29])[C:6]([H:30])([C:7]([H:31])([H:32])[C:8]([H:33])([C:9]3([H:34])[H:35])[C:10]1([H:36])[H:37])[C:11]2([H:38])[H:39].[C:12]([O:13][C:14]([C:15]([C:16]([C:17]([H:48])([H:49])[H:50])([H:46])[H:47])([H:44])[H:45])([H:42])[H:43])([C:18]([C:19]([C:20]([H:55])...
[ [ "[Br:1][C:2]12[C:3]([H:25])([H:26])[C:4]3([H:27])[C:5]([H:28])([H:29])[C:6]([H:30])([C:7]([H:31])([H:32])[C:8]([H:33])([C:9]3([H:34])[H:35])[C:10]1([H:36])[H:37])[C:11]2([H:38])[H:39].[C:12]([O:13][C:14]([C:15]([C:16]([C:17]([H:48])([H:49])[H:50])([H:46])[H:47])([H:44])[H:45])([H:42])[H:43])([C:18]([C:19]([C:...
[ [ [ 1, 2, 1, 0 ], [ 1, 24, 0, 1 ] ], [ [ 2, 24, 0, 1 ] ] ]
1,294
Bromo Grignard preparation
[Br:19][CH2:20][CH2:21][Br:22].[CH2:1]([c:2]1[cH:3][cH:4][c:5]([CH2:6][c:7]2[cH:8][c:9]([Br:10])[cH:11][cH:12][c:13]2[Cl:14])[cH:15][cH:16]1)[CH3:17].[Mg:18]>C1CCOC1>[CH2:1]([c:2]1[cH:3][cH:4][c:5]([CH2:6][c:7]2[cH:8][c:9]([Mg:23][Br:10])[cH:11][cH:12][c:13]2[Cl:14])[cH:15][cH:16]1)[CH3:17]
[Br:1][C:2]([C:3]([Br:4])([H:30])[H:31])([H:28])[H:29].[C:23]1([H:46])([H:47])[C:24]([H:48])([H:49])[C:25]([H:50])([H:51])[O:26][C:27]1([H:52])[H:53].[C:5]([c:6]1[c:7]([H:34])[c:8]([H:35])[c:9]([C:10]([c:11]2[c:12]([H:38])[c:13]([Mg:22][Br:14])[c:15]([H:39])[c:16]([H:40])[c:17]2[Cl:18])([H:36])[H:37])[c:19]([H:41])[c:2...
[CH2:1]([c:2]1[cH:3][cH:4][c:5]([CH2:6][c:7]2[cH:8][c:9]([Mg:23][Br:10])[cH:11][cH:12][c:13]2[Cl:14])[cH:15][cH:16]1)[CH3:17]
[Br:1][C:2]([C:3]([Br:4])([H:30])[H:31])([H:28])[H:29].[C:23]1([H:46])([H:47])[C:24]([H:48])([H:49])[C:25]([H:50])([H:51])[O:26][C:27]1([H:52])[H:53].[C:5]([c:6]1[c:7]([H:34])[c:8]([H:35])[c:9]([C:10]([c:11]2[c:12]([H:38])[c:13]([Br:14])[c:15]([H:39])[c:16]([H:40])[c:17]2[Cl:18])([H:36])[H:37])[c:19]([H:41])[c:20]1[H:4...
[ [ "[Br:1][C:2]([C:3]([Br:4])([H:30])[H:31])([H:28])[H:29].[C:23]1([H:46])([H:47])[C:24]([H:48])([H:49])[C:25]([H:50])([H:51])[O:26][C:27]1([H:52])[H:53].[C:5]([c:6]1[c:7]([H:34])[c:8]([H:35])[c:9]([C:10]([c:11]2[c:12]([H:38])[c:13]([Br:14])[c:15]([H:39])[c:16]([H:40])[c:17]2[Cl:18])([H:36])[H:37])[c:19]([H:41])...
[ [ [ 13, 14, 1, 0 ], [ 14, 22, 0, 1 ] ], [ [ 13, 22, 0, 1 ] ] ]
43,871
Bromo Grignard preparation
[C:10]12([C:11]([O:12][CH2:13][CH2:14][CH2:15][CH3:16])=[O:17])[CH2:18][CH:19]3[CH2:20][CH:21]([CH2:22][CH:23]([CH2:24]3)[CH2:25]1)[CH2:26]2.[CH2:1]([Br:2])[CH3:3].[Mg:9]>[O:4]1[CH2:5][CH2:6][CH2:7][CH2:8]1>[CH2:1]([CH3:3])[Mg:27][Br:2].[O:4]1[CH2:5][CH2:6][CH2:7][CH2:8]1
[C:1]12([C:2]([O:3][C:4]([C:5]([C:6]([C:7]([H:33])([H:34])[H:35])([H:31])[H:32])([H:29])[H:30])([Mg:21][Br:19])([H:27])[H:28])=[O:8])[C:9]([H:36])([H:37])[C:10]3([H:38])[C:11]([H:39])([H:40])[C:12]([H:41])([C:13]([H:42])([H:43])[C:14]([H:44])([C:15]3([H:45])[H:46])[C:16]1([H:47])[H:48])[C:17]2([H:49])[H:50].[CH:18]([C:...
[CH2:1]([CH3:3])[Mg:27][Br:2].[O:4]1[CH2:5][CH2:6][CH2:7][CH2:8]1
[C:18]([Br:19])([C:20]([H:53])([H:54])[H:55])([H:51])[H:52].[C:1]12([C:2]([O:3][C:4]([C:5]([C:6]([C:7]([H:33])([H:34])[H:35])([H:31])[H:32])([H:29])[H:30])([H:27])[H:28])=[O:8])[C:9]([H:36])([H:37])[C:10]3([H:38])[C:11]([H:39])([H:40])[C:12]([H:41])([C:13]([H:42])([H:43])[C:14]([H:44])([C:15]3([H:45])[H:46])[C:16]1([H:...
[ [ "[C:18]([Br:19])([C:20]([H:53])([H:54])[H:55])([H:51])[H:52].[C:1]12([C:2]([O:3][C:4]([C:5]([C:6]([C:7]([H:33])([H:34])[H:35])([H:31])[H:32])([H:29])[H:30])([H:27])[H:28])=[O:8])[C:9]([H:36])([H:37])[C:10]3([H:38])[C:11]([H:39])([H:40])[C:12]([H:41])([C:13]([H:42])([H:43])[C:14]([H:44])([C:15]3([H:45])[H:46])...
[ [ [ 18, 19, 1, 0 ], [ 19, 21, 0, 1 ] ], [ [ 4, 21, 0, 1 ] ] ]
17,948
Bromo Grignard preparation
[Br:10][C:11]12[CH2:12][CH:13]3[CH2:14][CH:15]([CH2:16][CH:17]([CH2:18]3)[CH2:19]1)[CH2:20]2.[CH2:1]([O:2][CH2:3][CH2:4][CH2:5][CH3:6])[CH2:7][CH2:8][CH3:9].[CH2:22]([Br:23])[CH3:24].[Mg:21]>>[Br:10][Mg:25][C:11]12[CH2:12][CH:13]3[CH2:14][CH:15]([CH2:16][CH:17]([CH2:18]3)[CH2:19]1)[CH2:20]2.[CH2:1]([O:2][CH2:3][CH2:4][...
[Br:1][Mg:24][C:2]12[C:3]([H:25])([H:26])[C:4]3([H:27])[C:5]([H:28])([H:29])[C:6]([H:30])([C:7]([H:31])([H:32])[C:8]([H:33])([C:9]3([H:34])[H:35])[C:10]1([H:36])[H:37])[C:11]2([H:38])[H:39].[C:12]([O:13][C:14]([C:15]([C:16]([C:17]([H:48])([H:49])[H:50])([H:46])[H:47])([H:44])[H:45])([H:42])[H:43])([C:18]([C:19]([C:20](...
[Br:10][Mg:25][C:11]12[CH2:12][CH:13]3[CH2:14][CH:15]([CH2:16][CH:17]([CH2:18]3)[CH2:19]1)[CH2:20]2.[CH2:1]([O:2][CH2:3][CH2:4][CH2:5][CH3:6])[CH2:7][CH2:8][CH3:9]
[Br:1][C:2]12[C:3]([H:25])([H:26])[C:4]3([H:27])[C:5]([H:28])([H:29])[C:6]([H:30])([C:7]([H:31])([H:32])[C:8]([H:33])([C:9]3([H:34])[H:35])[C:10]1([H:36])[H:37])[C:11]2([H:38])[H:39].[C:12]([O:13][C:14]([C:15]([C:16]([C:17]([H:48])([H:49])[H:50])([H:46])[H:47])([H:44])[H:45])([H:42])[H:43])([C:18]([C:19]([C:20]([H:55])...
[ [ "[Br:1][C:2]12[C:3]([H:25])([H:26])[C:4]3([H:27])[C:5]([H:28])([H:29])[C:6]([H:30])([C:7]([H:31])([H:32])[C:8]([H:33])([C:9]3([H:34])[H:35])[C:10]1([H:36])[H:37])[C:11]2([H:38])[H:39].[C:12]([O:13][C:14]([C:15]([C:16]([C:17]([H:48])([H:49])[H:50])([H:46])[H:47])([H:44])[H:45])([H:42])[H:43])([C:18]([C:19]([C:...
[ [ [ 1, 2, 1, 0 ], [ 1, 24, 0, 1 ] ], [ [ 2, 24, 0, 1 ] ] ]
9,031
Bromo Grignard preparation
[CH2:12]1[O:13][c:14]2[c:15]([c:16]([Br:17])[cH:18][cH:19][cH:20]2)[O:21]1.[CH2:1]1[O:2][c:3]2[cH:4][cH:5][c:6]([Br:7])[cH:8][c:9]2[O:10]1.[Mg:11]>BrBr.C1CCOC1>[CH2:1]1[O:2][c:3]2[cH:4][cH:5][c:6]([Mg:22][Br:7])[cH:8][c:9]2[O:10]1
[Br:22][Br:23].[C:11]1([H:34])([H:35])[O:12][c:13]2[c:14]([H:36])[c:15]([H:37])[c:16]([Mg:21][Br:17])[c:18]([H:38])[c:19]2[O:20]1.[C:1]1([H:29])([H:30])[O:2][c:3]2[c:4]([c:5]([Br:6])[c:7]([H:31])[c:8]([H:32])[c:9]2[H:33])[O:10]1.[C:24]1([H:39])([H:40])[C:25]([H:41])([H:42])[C:26]([H:43])([H:44])[O:27][C:28]1([H:45])[H:...
[CH2:1]1[O:2][c:3]2[cH:4][cH:5][c:6]([Mg:22][Br:7])[cH:8][c:9]2[O:10]1
[Br:22][Br:23].[C:11]1([H:34])([H:35])[O:12][c:13]2[c:14]([H:36])[c:15]([H:37])[c:16]([Br:17])[c:18]([H:38])[c:19]2[O:20]1.[C:1]1([H:29])([H:30])[O:2][c:3]2[c:4]([c:5]([Br:6])[c:7]([H:31])[c:8]([H:32])[c:9]2[H:33])[O:10]1.[C:24]1([H:39])([H:40])[C:25]([H:41])([H:42])[C:26]([H:43])([H:44])[O:27][C:28]1([H:45])[H:46].[Mg...
[ [ "[Br:22][Br:23].[C:11]1([H:34])([H:35])[O:12][c:13]2[c:14]([H:36])[c:15]([H:37])[c:16]([Br:17])[c:18]([H:38])[c:19]2[O:20]1.[C:1]1([H:29])([H:30])[O:2][c:3]2[c:4]([c:5]([Br:6])[c:7]([H:31])[c:8]([H:32])[c:9]2[H:33])[O:10]1.[C:24]1([H:39])([H:40])[C:25]([H:41])([H:42])[C:26]([H:43])([H:44])[O:27][C:28]1([H:45]...
[ [ [ 16, 17, 1, 0 ], [ 17, 21, 0, 1 ] ], [ [ 16, 21, 0, 1 ] ] ]
29,009
Bromo Grignard preparation
[C:10]([O:11][C:12](=[O:13])[NH:14][C@H:15]([CH3:16])[C:17]([N:18]([O:19][CH3:20])[CH3:21])=[O:22])([CH3:23])([CH3:24])[CH3:25].[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([Br:7])[cH:8][cH:9]1.[I-:27].[Mg:26].[O:28]1[CH2:29][CH2:30][CH2:31][CH2:32]1>>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([Mg:33][Br:7])[cH:8][cH:9]1
[C:17]([O:18][c:19]1[c:20]([H:56])[c:21]([H:57])[c:22]([Mg:27][Br:23])[c:24]([H:58])[c:25]1[H:59])([H:53])([H:54])[H:55].[C:1]([O:2][C:3](=[O:4])[N:5]([C:6]([C:7]([H:35])([H:36])[H:37])([C:8]([N:9]([O:10][C:11]([H:38])([H:39])[H:40])[C:12]([H:41])([H:42])[H:43])=[O:13])[H:34])[H:33])([C:14]([H:44])([H:45])[H:46])([C:15...
[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([Mg:33][Br:7])[cH:8][cH:9]1
[C:17]([O:18][c:19]1[c:20]([H:56])[c:21]([H:57])[c:22]([Br:23])[c:24]([H:58])[c:25]1[H:59])([H:53])([H:54])[H:55].[C:1]([O:2][C:3](=[O:4])[N:5]([C:6]([C:7]([H:35])([H:36])[H:37])([C:8]([N:9]([O:10][C:11]([H:38])([H:39])[H:40])[C:12]([H:41])([H:42])[H:43])=[O:13])[H:34])[H:33])([C:14]([H:44])([H:45])[H:46])([C:15]([H:47...
[ [ "[C:17]([O:18][c:19]1[c:20]([H:56])[c:21]([H:57])[c:22]([Br:23])[c:24]([H:58])[c:25]1[H:59])([H:53])([H:54])[H:55].[C:1]([O:2][C:3](=[O:4])[N:5]([C:6]([C:7]([H:35])([H:36])[H:37])([C:8]([N:9]([O:10][C:11]([H:38])([H:39])[H:40])[C:12]([H:41])([H:42])[H:43])=[O:13])[H:34])[H:33])([C:14]([H:44])([H:45])[H:46])([...
[ [ [ 22, 23, 1, 0 ], [ 23, 27, 0, 1 ] ], [ [ 22, 27, 0, 1 ] ] ]
28,580
Bromo Grignard preparation
[Br-:10].[Br:1][c:2]1[cH:3][cH:4][c:5]([F:6])[cH:7][cH:8]1.[Mg:9]>CCOCC>[Br:1][Mg:11][c:2]1[cH:3][cH:4][c:5]([F:6])[cH:7][cH:8]1
[Br-:1].[Br:2][Mg:10][c:3]1[c:4]([H:16])[c:5]([H:17])[c:6]([F:7])[c:8]([H:18])[c:9]1[H:19].[C:11]([C:12]([O:13][C:14]([C:15]([H:27])([H:28])[H:29])([H:25])[H:26])([H:23])[H:24])([H:20])([H:21])[H:22]
[Br:1][Mg:11][c:2]1[cH:3][cH:4][c:5]([F:6])[cH:7][cH:8]1
[Br-:1].[Br:2][c:3]1[c:4]([H:16])[c:5]([H:17])[c:6]([F:7])[c:8]([H:18])[c:9]1[H:19].[C:11]([C:12]([O:13][C:14]([C:15]([H:27])([H:28])[H:29])([H:25])[H:26])([H:23])[H:24])([H:20])([H:21])[H:22].[Mg:10]
[ [ "[Br-:1].[Br:2][c:3]1[c:4]([H:16])[c:5]([H:17])[c:6]([F:7])[c:8]([H:18])[c:9]1[H:19].[C:11]([C:12]([O:13][C:14]([C:15]([H:27])([H:28])[H:29])([H:25])[H:26])([H:23])[H:24])([H:20])([H:21])[H:22].[Mg:10]>>[Br-:1].[Br:2][MgH:10].[C:11]([C:12]([O:13][C:14]([C:15]([H:27])([H:28])[H:29])([H:25])[H:26])([H:23])[H:24...
[ [ [ 2, 3, 1, 0 ], [ 2, 10, 0, 1 ] ], [ [ 3, 10, 0, 1 ] ] ]
57,349
Bromo Grignard preparation
[Br:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][CH2:7][CH3:8])[cH:9][cH:10]1.[CH:12]([OH:13])([CH3:14])[CH3:15].[Mg:11].[n:16]1[c:17]2[c:18]([cH:19][cH:20][cH:21][cH:22]2)[cH:23][cH:24][c:25]1-[c:26]1[cH:27][cH:28][c:29]2[c:30]([cH:31][cH:32][cH:33][cH:34]2)[n:35]1>C1CCOC1.Cc1ccccc1>[Br:1][Mg:36][c:2]1[cH:3][cH:4][c:5]([CH2:6][C...
[Br:1][Mg:15][c:2]1[c:3]([H:48])[c:4]([H:49])[c:5]([C:6]([C:7]([C:8]([H:54])([H:55])[H:56])([H:52])[H:53])([H:50])[H:51])[c:9]([H:57])[c:10]1[H:58].[C:11]([O:12][H:60])([C:13]([H:61])([H:62])[H:63])([C:14]([H:64])([H:65])[H:66])[H:59].[C:36]1([H:79])([H:80])[C:37]([H:81])([H:82])[C:38]([H:83])([H:84])[O:39][C:40]1([H:8...
[Br:1][Mg:36][c:2]1[cH:3][cH:4][c:5]([CH2:6][CH2:7][CH3:8])[cH:9][cH:10]1
[Br:1][c:2]1[c:3]([H:48])[c:4]([H:49])[c:5]([C:6]([C:7]([C:8]([H:54])([H:55])[H:56])([H:52])[H:53])([H:50])[H:51])[c:9]([H:57])[c:10]1[H:58].[C:11]([O:12][H:60])([C:13]([H:61])([H:62])[H:63])([C:14]([H:64])([H:65])[H:66])[H:59].[C:36]1([H:79])([H:80])[C:37]([H:81])([H:82])[C:38]([H:83])([H:84])[O:39][C:40]1([H:85])[H:8...
[ [ "[Br:1][c:2]1[c:3]([H:48])[c:4]([H:49])[c:5]([C:6]([C:7]([C:8]([H:54])([H:55])[H:56])([H:52])[H:53])([H:50])[H:51])[c:9]([H:57])[c:10]1[H:58].[C:11]([O:12][H:60])([C:13]([H:61])([H:62])[H:63])([C:14]([H:64])([H:65])[H:66])[H:59].[C:36]1([H:79])([H:80])[C:37]([H:81])([H:82])[C:38]([H:83])([H:84])[O:39][C:40]1(...
[ [ [ 1, 2, 1, 0 ], [ 1, 15, 0, 1 ] ], [ [ 2, 15, 0, 1 ] ] ]
21,269
Bromo Grignard preparation
[C:1]([O:2][CH2:3][CH:4]([CH3:5])[CH2:6][Br:7])([CH3:8])([CH3:9])[CH3:10].[C:38]([O:39][CH2:40][C@H:41]([CH3:42])[CH2:43][CH2:44][CH2:45][C@H:46]([CH3:47])[CH2:48][CH2:49][CH2:50][CH:51]([CH3:52])[CH3:53])([CH3:54])([CH3:55])[CH3:56].[Mg:11].[OH:33][S:34]([OH:35])(=[O:36])=[O:37].[c:12]1([CH3:13])[cH:14][cH:15][c:16]([...
[C:11]([O:12][C:13]([C:14]([C:15]([H:87])([H:88])[H:89])([C:16]([C:17]([C:18]([C:19]([C:20]([H:97])([H:98])[H:99])([C:21]([C:22]([C:23]([C:24]([C:25]([H:107])([H:108])[H:109])([C:26]([H:110])([H:111])[H:112])[H:106])([H:104])[H:105])([H:102])[H:103])([H:100])[H:101])[H:96])([H:94])[H:95])([H:92])[H:93])([H:90])[H:91])[...
[C:1]([O:2][CH2:3][C@H:4]([CH3:5])[CH2:6][Mg:57][Br:7])([CH3:8])([CH3:9])[CH3:10]
[C:11]([O:12][C:13]([C:14]([C:15]([H:87])([H:88])[H:89])([C:16]([C:17]([C:18]([C:19]([C:20]([H:97])([H:98])[H:99])([C:21]([C:22]([C:23]([C:24]([C:25]([H:107])([H:108])[H:109])([C:26]([H:110])([H:111])[H:112])[H:106])([H:104])[H:105])([H:102])[H:103])([H:100])[H:101])[H:96])([H:94])[H:95])([H:92])[H:93])([H:90])[H:91])[...
[ [ "[C:11]([O:12][C:13]([C:14]([C:15]([H:87])([H:88])[H:89])([C:16]([C:17]([C:18]([C:19]([C:20]([H:97])([H:98])[H:99])([C:21]([C:22]([C:23]([C:24]([C:25]([H:107])([H:108])[H:109])([C:26]([H:110])([H:111])[H:112])[H:106])([H:104])[H:105])([H:102])[H:103])([H:100])[H:101])[H:96])([H:94])[H:95])([H:92])[H:93])([H:9...
[ [ [ 6, 7, 1, 0 ], [ 7, 30, 0, 1 ] ], [ [ 6, 30, 0, 1 ] ] ]
74,027
Bromo Grignard preparation
[CH2:1]([c:2]1[cH:3][cH:4][c:5]([Br:6])[cH:7][cH:8]1)[CH3:9].[CH3:11][N:12]1[C:13]([S:14][CH2:15][CH2:16][CH2:17][C:18]#[N:19])=[N:20][N:21]=[N:22]1.[ClH:23].[Mg:10].[O:24]1[CH2:25][CH2:26][CH2:27][CH2:28]1>O>[CH2:1]([c:2]1[cH:3][cH:4][c:5]([Mg:29][Br:6])[cH:7][cH:8]1)[CH3:9]
[C:10]([N:11]1[C:12]([S:13][C:14]([C:15]([C:16]([C:17]#[N:18])([H:46])[H:47])([H:44])[H:45])([H:42])[H:43])=[N:19][N:20]=[N:21]1)([H:39])([H:40])[H:41].[C:1]([c:2]1[c:3]([H:32])[c:4]([H:33])[c:5]([Mg:23][Br:6])[c:7]([H:34])[c:8]1[H:35])([C:9]([H:36])([H:37])[H:38])([H:30])[H:31].[Cl:22][H:48].[O:24]1[C:25]([H:49])([H:5...
[CH2:1]([c:2]1[cH:3][cH:4][c:5]([Mg:29][Br:6])[cH:7][cH:8]1)[CH3:9]
[C:10]([N:11]1[C:12]([S:13][C:14]([C:15]([C:16]([C:17]#[N:18])([H:46])[H:47])([H:44])[H:45])([H:42])[H:43])=[N:19][N:20]=[N:21]1)([H:39])([H:40])[H:41].[C:1]([c:2]1[c:3]([H:32])[c:4]([H:33])[c:5]([Br:6])[c:7]([H:34])[c:8]1[H:35])([C:9]([H:36])([H:37])[H:38])([H:30])[H:31].[Cl:22][H:48].[Mg:23].[O:24]1[C:25]([H:49])([H:...
[ [ "[C:10]([N:11]1[C:12]([S:13][C:14]([C:15]([C:16]([C:17]#[N:18])([H:46])[H:47])([H:44])[H:45])([H:42])[H:43])=[N:19][N:20]=[N:21]1)([H:39])([H:40])[H:41].[C:1]([c:2]1[c:3]([H:32])[c:4]([H:33])[c:5]([Br:6])[c:7]([H:34])[c:8]1[H:35])([C:9]([H:36])([H:37])[H:38])([H:30])[H:31].[Cl:22][H:48].[Mg:23].[O:24]1[C:25](...
[ [ [ 5, 6, 1, 0 ], [ 6, 23, 0, 1 ] ], [ [ 5, 23, 0, 1 ] ] ]
85,790
Bromo Grignard preparation
[CH2:13]([Br:14])[CH2:15][Br:16].[CH3:1][CH:2]([CH2:3][CH2:4][CH2:5][CH:6]([CH3:7])[CH3:8])[CH2:9][CH2:10][Br:11].[Cl:17][Cl:18].[Mg:12]>C1CCOC1>[CH3:1][CH:2]([CH2:3][CH2:4][CH2:5][CH:6]([CH3:7])[CH3:8])[CH2:9][CH2:10][Mg:19][Br:11]
[C:19]1([H:49])([H:50])[C:20]([H:51])([H:52])[C:21]([H:53])([H:54])[O:22][C:23]1([H:55])[H:56].[C:1]([Br:2])([C:3]([Br:4])([H:26])[H:27])([H:24])[H:25].[C:5]([C:6]([C:7]([C:8]([C:9]([C:10]([C:11]([H:39])([H:40])[H:41])([C:12]([H:42])([H:43])[H:44])[H:38])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])([C:13]([C:14]([Mg:1...
[CH3:1][CH:2]([CH2:3][CH2:4][CH2:5][CH:6]([CH3:7])[CH3:8])[CH2:9][CH2:10][Mg:19][Br:11]
[C:19]1([H:49])([H:50])[C:20]([H:51])([H:52])[C:21]([H:53])([H:54])[O:22][C:23]1([H:55])[H:56].[C:1]([Br:2])([C:3]([Br:4])([H:26])[H:27])([H:24])[H:25].[C:5]([C:6]([C:7]([C:8]([C:9]([C:10]([C:11]([H:39])([H:40])[H:41])([C:12]([H:42])([H:43])[H:44])[H:38])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])([C:13]([C:14]([Br:1...
[ [ "[C:19]1([H:49])([H:50])[C:20]([H:51])([H:52])[C:21]([H:53])([H:54])[O:22][C:23]1([H:55])[H:56].[C:1]([Br:2])([C:3]([Br:4])([H:26])[H:27])([H:24])[H:25].[C:5]([C:6]([C:7]([C:8]([C:9]([C:10]([C:11]([H:39])([H:40])[H:41])([C:12]([H:42])([H:43])[H:44])[H:38])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])([C:13]([...
[ [ [ 14, 15, 1, 0 ], [ 15, 18, 0, 1 ] ], [ [ 14, 18, 0, 1 ] ] ]
67,147
Bromo Grignard preparation
[Br:1][CH2:2][CH2:3][C:4]([F:5])=[C:6]([F:7])[F:8].[F:11][C:12](=[C:13]([F:14])[F:15])[CH2:16][CH2:17][SH:18].[Li:9].[Mg:19].[S:10]>>[Br:1][Mg:20][CH2:2][CH2:3][C:4]([F:5])=[C:6]([F:7])[F:8]
[Br:1][Mg:18][C:2]([C:3]([C:4]([F:5])=[C:6]([F:7])[F:8])([H:22])[H:23])([H:20])[H:21].[F:9][C:10](=[C:11]([F:12])[F:13])[C:14]([C:15]([S:16][H:28])([H:26])[H:27])([H:24])[H:25].[Li:17].[S:19]
[Br:1][Mg:20][CH2:2][CH2:3][C:4]([F:5])=[C:6]([F:7])[F:8]
[Br:1][C:2]([C:3]([C:4]([F:5])=[C:6]([F:7])[F:8])([H:22])[H:23])([H:20])[H:21].[F:9][C:10](=[C:11]([F:12])[F:13])[C:14]([C:15]([S:16][H:28])([H:26])[H:27])([H:24])[H:25].[Li:17].[Mg:18].[S:19]
[ [ "[Br:1][C:2]([C:3]([C:4]([F:5])=[C:6]([F:7])[F:8])([H:22])[H:23])([H:20])[H:21].[F:9][C:10](=[C:11]([F:12])[F:13])[C:14]([C:15]([S:16][H:28])([H:26])[H:27])([H:24])[H:25].[Li:17].[Mg:18].[S:19]>>[Br:1][MgH:18].[CH:2]([C:3]([C:4]([F:5])=[C:6]([F:7])[F:8])([H:22])[H:23])([H:20])[H:21].[F:9][C:10](=[C:11]([F:12]...
[ [ [ 1, 2, 1, 0 ], [ 1, 18, 0, 1 ] ], [ [ 2, 18, 0, 1 ] ] ]
35,679
Bromo Grignard preparation
[Br:13][CH:14]=[CH:15][Br:16].[CH3:1][C:2]1([CH2:3][CH2:4][Br:5])[O:6][CH2:7][C:8]([CH3:9])([CH3:10])[CH2:11][O:12]1.[Mg:17]>C1CCOC1>[CH3:1][C:2]1([CH2:3][CH2:4][Mg:18][Br:5])[O:6][CH2:7][C:8]([CH3:9])([CH3:10])[CH2:11][O:12]1
[Br:1][C:2](=[C:3]([Br:4])[H:24])[H:23].[C:18]1([H:42])([H:43])[C:19]([H:44])([H:45])[C:20]([H:46])([H:47])[O:21][C:22]1([H:48])[H:49].[C:5]([C:6]1([C:7]([C:8]([Mg:17][Br:9])([H:30])[H:31])([H:28])[H:29])[O:10][C:11]([H:32])([H:33])[C:12]([C:13]([H:34])([H:35])[H:36])([C:14]([H:37])([H:38])[H:39])[C:15]([H:40])([H:41])...
[CH3:1][C:2]1([CH2:3][CH2:4][Mg:18][Br:5])[O:6][CH2:7][C:8]([CH3:9])([CH3:10])[CH2:11][O:12]1
[Br:1][C:2](=[C:3]([Br:4])[H:24])[H:23].[C:18]1([H:42])([H:43])[C:19]([H:44])([H:45])[C:20]([H:46])([H:47])[O:21][C:22]1([H:48])[H:49].[C:5]([C:6]1([C:7]([C:8]([Br:9])([H:30])[H:31])([H:28])[H:29])[O:10][C:11]([H:32])([H:33])[C:12]([C:13]([H:34])([H:35])[H:36])([C:14]([H:37])([H:38])[H:39])[C:15]([H:40])([H:41])[O:16]1...
[ [ "[Br:1][C:2](=[C:3]([Br:4])[H:24])[H:23].[C:18]1([H:42])([H:43])[C:19]([H:44])([H:45])[C:20]([H:46])([H:47])[O:21][C:22]1([H:48])[H:49].[C:5]([C:6]1([C:7]([C:8]([Br:9])([H:30])[H:31])([H:28])[H:29])[O:10][C:11]([H:32])([H:33])[C:12]([C:13]([H:34])([H:35])[H:36])([C:14]([H:37])([H:38])[H:39])[C:15]([H:40])([H:...
[ [ [ 8, 9, 1, 0 ], [ 9, 17, 0, 1 ] ], [ [ 8, 17, 0, 1 ] ] ]
53,951
Bromo Grignard preparation
[Br:1][CH:2]1[CH2:3][CH2:4]1.[I:11][I:12].[Mg:10].[O:5]1[CH2:6][CH2:7][CH2:8][CH2:9]1>>[Br:1][Mg:13][CH:2]1[CH2:3][CH2:4]1.[O:5]1[CH2:6][CH2:7][CH2:8][CH2:9]1
[Br:1][Mg:7][C:2]1([H:13])[C:3]([H:14])([H:15])[C:4]1([H:16])[H:17].[I:5][I:6].[O:8]1[C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[C:11]([H:22])([H:23])[C:12]1([H:24])[H:25]
[Br:1][Mg:13][CH:2]1[CH2:3][CH2:4]1.[O:5]1[CH2:6][CH2:7][CH2:8][CH2:9]1
[Br:1][C:2]1([H:13])[C:3]([H:14])([H:15])[C:4]1([H:16])[H:17].[I:5][I:6].[Mg:7].[O:8]1[C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[C:11]([H:22])([H:23])[C:12]1([H:24])[H:25]
[ [ "[Br:1][C:2]1([H:13])[C:3]([H:14])([H:15])[C:4]1([H:16])[H:17].[I:5][I:6].[Mg:7].[O:8]1[C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[C:11]([H:22])([H:23])[C:12]1([H:24])[H:25]>>[Br:1][MgH:7].[CH:2]1([H:13])[C:3]([H:14])([H:15])[C:4]1([H:16])[H:17].[I:5][I:6].[O:8]1[C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[C:1...
[ [ [ 1, 2, 1, 0 ], [ 1, 7, 0, 1 ] ], [ [ 2, 7, 0, 1 ] ] ]
69,884
Alder-Ene reaction
[C:10]([O:11][CH3:12])(=[O:13])[CH:14]=[O:15].[CH3:1][C:2]([c:3]1[cH:4][cH:5][cH:6][cH:7][cH:8]1)=[CH2:9]>O=C([O-])O.[Na+]>[CH2:1]=[C:2]([c:3]1[cH:4][cH:5][cH:6][cH:7][cH:8]1)[CH2:9][C@H:14]([C:10]([O:11][CH3:12])=[O:13])[OH:15]
[C:1]([O:2][C:3]([H:21])([H:22])[H:23])(=[O:4])[C:5]([O:6][H:25])([C:15]([C:8](=[C:7]([H:26])[H:27])[c:9]1[c:10]([H:28])[c:11]([H:29])[c:12]([H:30])[c:13]([H:31])[c:14]1[H:32])([H:33])[H:34])[H:24].[Na+:20].[O:16]=[C:17]([O-:18])[O:19][H:35]
[CH2:1]=[C:2]([c:3]1[cH:4][cH:5][cH:6][cH:7][cH:8]1)[CH2:9][C@H:14]([C:10]([O:11][CH3:12])=[O:13])[OH:15]
[C:1]([O:2][C:3]([H:21])([H:22])[H:23])(=[O:4])[C:5](=[O:6])[H:24].[C:7]([C:8]([c:9]1[c:10]([H:28])[c:11]([H:29])[c:12]([H:30])[c:13]([H:31])[c:14]1[H:32])=[C:15]([H:33])[H:34])([H:25])([H:26])[H:27].[Na+:20].[O:16]=[C:17]([O-:18])[O:19][H:35]
[ [ "[C:1]([O:2][C:3]([H:21])([H:22])[H:23])(=[O:4])[C:5](=[O:6])[H:24].[C:7]([C:8]([c:9]1[c:10]([H:28])[c:11]([H:29])[c:12]([H:30])[c:13]([H:31])[c:14]1[H:32])=[C:15]([H:33])[H:34])([H:25])([H:26])[H:27].[Na+:20].[O:16]=[C:17]([O-:18])[O:19][H:35]>>[C:1]([O:2][C:3]([H:21])([H:22])[H:23])(=[O:4])[C:5]([O:6][H:25]...
[ [ [ 5, 6, 2, 1 ], [ 5, 15, 0, 1 ], [ 6, 25, 0, 1 ], [ 7, 8, 1, 2 ], [ 7, 25, 1, 0 ], [ 8, 15, 2, 1 ] ] ]
30,577
Alder-Ene reaction
[CH3:1][C:2]1=[CH:10][CH2:9][C:5]([CH3:6])([CH:7]=[CH2:8])[CH2:4][CH2:3]1.[P:11](=[O:12])([OH:13])([OH:14])[OH:15]>Cc1ccccc1>[CH3:1][C:2]1=[CH:3][CH2:4][C:5]2([CH3:6])[CH2:7][CH2:8][CH:10]1[CH2:9]2
[C:16]([c:17]1[c:18]([H:45])[c:19]([H:46])[c:20]([H:47])[c:21]([H:48])[c:22]1[H:49])([H:42])([H:43])[H:44].[C:1]([C:2]1=[C:10]([H:38])[C:9]([H:35])([H:36])[C:5]2([C:6]([H:29])([H:30])[H:31])[C:4]([H:27])([H:28])[C:3]1([H:26])[C:8]([H:33])([H:34])[C:7]2([H:32])[H:37])([H:23])([H:24])[H:25].[P:11](=[O:12])([O:13][H:39])(...
[CH3:1][C:2]1=[CH:3][CH2:4][C:5]2([CH3:6])[CH2:7][CH2:8][CH:10]1[CH2:9]2
[C:16]([c:17]1[c:18]([H:45])[c:19]([H:46])[c:20]([H:47])[c:21]([H:48])[c:22]1[H:49])([H:42])([H:43])[H:44].[C:1]([C:2]1=[C:3]([H:26])[C:4]([H:27])([H:28])[C:5]([C:6]([H:29])([H:30])[H:31])([C:7](=[C:8]([H:33])[H:34])[H:32])[C:9]([H:35])([H:36])[C:10]1([H:37])[H:38])([H:23])([H:24])[H:25].[P:11](=[O:12])([O:13][H:39])([...
[ [ "[C:16]([c:17]1[c:18]([H:45])[c:19]([H:46])[c:20]([H:47])[c:21]([H:48])[c:22]1[H:49])([H:42])([H:43])[H:44].[C:1]([C:2]1=[C:3]([H:26])[C:4]([H:27])([H:28])[C:5]([C:6]([H:29])([H:30])[H:31])([C:7](=[C:8]([H:33])[H:34])[H:32])[C:9]([H:35])([H:36])[C:10]1([H:37])[H:38])([H:23])([H:24])[H:25].[P:11](=[O:12])([O:1...
[ [ [ 2, 3, 2, 1 ], [ 2, 10, 1, 2 ], [ 3, 8, 0, 1 ], [ 7, 8, 2, 1 ], [ 7, 37, 0, 1 ], [ 10, 37, 1, 0 ] ] ]
79,631
Alder-Ene reaction
[C:10](=[C:11]1[c:12]2[c:13]([cH:14][cH:15][cH:16][cH:17]2)[CH:18]=[CH:19]1)([CH3:20])[CH3:21].[CH2:1]1[c:2]2[c:3]([cH:4][cH:5][cH:6][cH:7]2)[CH:8]=[CH:9]1.[CH2:22]([Li:23])[CH2:24][CH2:25][CH3:26]>O>[CH:1]1=[CH:9][CH:8]([C:10]([CH:11]2[c:12]3[c:13]([cH:14][cH:15][cH:16][cH:17]3)[CH:18]=[CH:19]2)([CH3:20])[CH3:21])[c:3...
[C:1]([C:2]1([H:40])[c:3]2[c:4]([c:5]([H:28])[c:6]([H:29])[c:7]([H:30])[c:8]2[H:31])[C:9]([H:32])=[C:10]1[H:33])([C:11]([H:34])([H:35])[H:36])([C:12]([H:37])([H:38])[H:39])[C:20]1([H:46])[c:15]2[c:14]([c:19]([H:45])[c:18]([H:44])[c:17]([H:43])[c:16]2[H:42])[C:13]([H:41])=[C:21]1[H:47].[C:22]([Li:23])([C:24]([C:25]([C:2...
[CH:1]1=[CH:9][CH:8]([C:10]([CH:11]2[c:12]3[c:13]([cH:14][cH:15][cH:16][cH:17]3)[CH:18]=[CH:19]2)([CH3:20])[CH3:21])[c:3]2[c:2]1[cH:7][cH:6][cH:5][cH:4]2
[C:13]1([H:40])([H:41])[c:14]2[c:15]([c:16]([H:42])[c:17]([H:43])[c:18]([H:44])[c:19]2[H:45])[C:20]([H:46])=[C:21]1[H:47].[C:1](=[C:2]1[c:3]2[c:4]([c:5]([H:28])[c:6]([H:29])[c:7]([H:30])[c:8]2[H:31])[C:9]([H:32])=[C:10]1[H:33])([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39].[C:22]([Li:23])([C:24]([C:25]([C:2...
[ [ "[C:13]1([H:40])([H:41])[c:14]2[c:15]([c:16]([H:42])[c:17]([H:43])[c:18]([H:44])[c:19]2[H:45])[C:20]([H:46])=[C:21]1[H:47].[C:1](=[C:2]1[c:3]2[c:4]([c:5]([H:28])[c:6]([H:29])[c:7]([H:30])[c:8]2[H:31])[C:9]([H:32])=[C:10]1[H:33])([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39].[C:22]([Li:23])([C:24](...
[ [ [ 1, 2, 2, 1 ], [ 1, 20, 0, 1 ], [ 2, 40, 0, 1 ], [ 13, 21, 1, 2 ], [ 13, 40, 1, 0 ], [ 20, 21, 2, 1 ] ] ]
781
Alder-Ene reaction
[C:1]([O:2][CH3:3])(=[O:4])[CH:5]=[O:6].[CH2:13]([N:14]([CH2:15][CH3:16])[CH2:17][CH3:18])[CH3:19].[CH2:7]=[CH:8][CH2:9][CH2:10][CH2:11][CH3:12].[OH2:20]>ClCCl>[C:1]([O:2][CH3:3])(=[O:4])[CH:5]([OH:6])[CH2:7][CH:8]=[CH:9][CH2:10][CH2:11][CH3:12]
[C:1]([O:2][C:3]([H:24])([H:25])[H:26])(=[O:4])[C:5]([O:6][H:46])([C:14]([C:15](=[C:16]([C:17]([C:18]([C:19]([H:52])([H:53])[H:54])([H:50])[H:51])([H:48])[H:49])[H:47])[H:45])([H:43])[H:44])[H:27].[C:7]([N:8]([C:9]([C:10]([H:32])([H:33])[H:34])([H:30])[H:31])[C:11]([C:12]([H:37])([H:38])[H:39])([H:35])[H:36])([C:13]([H...
[C:1]([O:2][CH3:3])(=[O:4])[CH:5]([OH:6])[CH2:7][CH:8]=[CH:9][CH2:10][CH2:11][CH3:12]
[C:14](=[C:15]([C:16]([C:17]([C:18]([C:19]([H:52])([H:53])[H:54])([H:50])[H:51])([H:48])[H:49])([H:46])[H:47])[H:45])([H:43])[H:44].[C:1]([O:2][C:3]([H:24])([H:25])[H:26])(=[O:4])[C:5](=[O:6])[H:27].[C:7]([N:8]([C:9]([C:10]([H:32])([H:33])[H:34])([H:30])[H:31])[C:11]([C:12]([H:37])([H:38])[H:39])([H:35])[H:36])([C:13](...
[ [ "[C:14](=[C:15]([C:16]([C:17]([C:18]([C:19]([H:52])([H:53])[H:54])([H:50])[H:51])([H:48])[H:49])([H:46])[H:47])[H:45])([H:43])[H:44].[C:1]([O:2][C:3]([H:24])([H:25])[H:26])(=[O:4])[C:5](=[O:6])[H:27].[C:7]([N:8]([C:9]([C:10]([H:32])([H:33])[H:34])([H:30])[H:31])[C:11]([C:12]([H:37])([H:38])[H:39])([H:35])[H:3...
[ [ [ 5, 6, 2, 1 ], [ 5, 14, 0, 1 ], [ 6, 46, 0, 1 ], [ 14, 15, 2, 1 ], [ 15, 16, 1, 2 ], [ 16, 46, 1, 0 ] ] ]
69,777
Alder-Ene reaction
[C:1]([O:2][CH3:3])(=[O:4])[CH:5]=[CH2:6].[C:7]([O:8][C@@H:9]1[CH2:10][CH2:11][C@@:12]2([CH3:13])[C@H:14]([CH2:15][CH2:16][C@@H:17]3[C:18]2=[CH:19][CH2:20][C@@:21]2([CH3:22])[C@H:23]3[CH2:24][CH2:25]/[C:26]2=[CH:27]/[CH3:28])[CH2:29]1)(=[O:30])[CH3:31].[CH2:34]([Al+2:35])[CH3:36].[Cl-:32].[Cl-:33].[OH2:37]>ClCCl>[C:1](...
[C:1]([O:2][C:3]([H:41])([H:42])[H:43])(=[O:4])[C:5]([C:6]([C:27]([C:26]1=[C:25]([H:71])[C:24]([H:68])([H:69])[C:23]2([H:67])[C:17]3([H:60])[C:16]([H:58])([H:59])[C:15]([H:56])([H:57])[C:14]4([H:55])[C:12]([C:13]([H:52])([H:53])[H:54])([C:11]([H:50])([H:51])[C:10]([H:48])([H:49])[C:9]([O:8][C:7](=[O:30])[C:31]([H:78])(...
[C:1]([O:2][CH3:3])(=[O:4])[CH2:5][CH2:6][C@H:27]([C:26]1=[CH:25][CH2:24][C@H:23]2[C@@H:17]3[CH2:16][CH2:15][C@H:14]4[C@:12]([CH3:13])([CH2:11][CH2:10][C@@H:9]([O:8][C:7](=[O:30])[CH3:31])[CH2:29]4)[C:18]3=[CH:19][CH2:20][C@@:21]21[CH3:22])[CH3:28]
[C:1]([O:2][C:3]([H:41])([H:42])[H:43])(=[O:4])[C:5](=[C:6]([H:45])[H:46])[H:44].[C:32]([Al+2:33])([C:34]([H:83])([H:84])[H:85])([H:81])[H:82].[C:7]([O:8][C:9]1([H:47])[C:10]([H:48])([H:49])[C:11]([H:50])([H:51])[C:12]2([C:13]([H:52])([H:53])[H:54])[C:14]([H:55])([C:15]([H:56])([H:57])[C:16]([H:58])([H:59])[C:17]3([H:6...
[ [ "[C:1]([O:2][C:3]([H:41])([H:42])[H:43])(=[O:4])[C:5](=[C:6]([H:45])[H:46])[H:44].[C:32]([Al+2:33])([C:34]([H:83])([H:84])[H:85])([H:81])[H:82].[C:7]([O:8][C:9]1([H:47])[C:10]([H:48])([H:49])[C:11]([H:50])([H:51])[C:12]2([C:13]([H:52])([H:53])[H:54])[C:14]([H:55])([C:15]([H:56])([H:57])[C:16]([H:58])([H:59])[...
[ [ [ 5, 6, 2, 1 ], [ 5, 70, 0, 1 ], [ 6, 27, 0, 1 ], [ 25, 26, 1, 2 ], [ 25, 70, 1, 0 ], [ 26, 27, 2, 1 ] ] ]
44,619
Alder-Ene reaction
[CH3:11][CH:12]([CH3:13])[CH:14]=[CH2:15].[F:1][C:2]([F:3])([F:4])[C:5]([C:6]([F:7])([F:8])[F:9])=[O:10]>>[F:1][C:2]([F:3])([F:4])[C:5]([C:6]([F:7])([F:8])[F:9])([OH:10])[CH2:15][CH:14]=[C:12]([CH3:11])[CH3:13]
[C:1]([C:2]([C:3]([H:20])([H:21])[H:22])=[C:4]([C:5]([C:10]([C:7]([F:6])([F:8])[F:9])([C:11]([F:12])([F:13])[F:14])[O:15][H:19])([H:24])[H:25])[H:23])([H:16])([H:17])[H:18]
[F:1][C:2]([F:3])([F:4])[C:5]([C:6]([F:7])([F:8])[F:9])([OH:10])[CH2:15][CH:14]=[C:12]([CH3:11])[CH3:13]
[C:1]([C:2]([C:3]([H:20])([H:21])[H:22])([C:4](=[C:5]([H:24])[H:25])[H:23])[H:19])([H:16])([H:17])[H:18].[F:6][C:7]([F:8])([F:9])[C:10]([C:11]([F:12])([F:13])[F:14])=[O:15]
[ [ "[C:1]([C:2]([C:3]([H:20])([H:21])[H:22])([C:4](=[C:5]([H:24])[H:25])[H:23])[H:19])([H:16])([H:17])[H:18].[F:6][C:7]([F:8])([F:9])[C:10]([C:11]([F:12])([F:13])[F:14])=[O:15]>>[C:1]([C:2]([C:3]([H:20])([H:21])[H:22])=[C:4]([C:5]([C:10]([C:7]([F:6])([F:8])[F:9])([C:11]([F:12])([F:13])[F:14])[O:15][H:19])([H:24]...
[ [ [ 2, 4, 1, 2 ], [ 2, 19, 1, 0 ], [ 4, 5, 2, 1 ], [ 5, 10, 0, 1 ], [ 10, 15, 2, 1 ], [ 15, 19, 0, 1 ] ] ]
75,027
Alder-Ene reaction
[CH3:7][C:8](=[CH2:9])[CH3:10].[ClH:11].[O:1]=[CH:2][C:3]([Cl:4])([Cl:5])[Cl:6]>O>[OH:1][CH:2]([C:3]([Cl:4])([Cl:5])[Cl:6])[CH2:9][C:8](=[CH2:7])[CH3:10]
[C:1](=[C:2]([C:3]([C:7]([O:6][H:13])([C:8]([Cl:9])([Cl:10])[Cl:11])[H:22])([H:16])[H:17])[C:4]([H:18])([H:19])[H:20])([H:14])[H:15].[Cl:5][H:21].[O:12]([H:23])[H:24]
[OH:1][CH:2]([C:3]([Cl:4])([Cl:5])[Cl:6])[CH2:9][C:8](=[CH2:7])[CH3:10]
[C:1]([C:2](=[C:3]([H:16])[H:17])[C:4]([H:18])([H:19])[H:20])([H:13])([H:14])[H:15].[Cl:5][H:21].[O:12]([H:23])[H:24].[O:6]=[C:7]([C:8]([Cl:9])([Cl:10])[Cl:11])[H:22]
[ [ "[C:1]([C:2](=[C:3]([H:16])[H:17])[C:4]([H:18])([H:19])[H:20])([H:13])([H:14])[H:15].[Cl:5][H:21].[O:12]([H:23])[H:24].[O:6]=[C:7]([C:8]([Cl:9])([Cl:10])[Cl:11])[H:22]>>[C:1](=[C:2]([C:3]([C:7]([O:6][H:13])([C:8]([Cl:9])([Cl:10])[Cl:11])[H:22])([H:16])[H:17])[C:4]([H:18])([H:19])[H:20])([H:14])[H:15].[Cl:5][H...
[ [ [ 1, 2, 1, 2 ], [ 1, 13, 1, 0 ], [ 2, 3, 2, 1 ], [ 3, 7, 0, 1 ], [ 6, 7, 2, 1 ], [ 6, 13, 0, 1 ] ] ]
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