SMIRKS
[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)[O:16][C@@:17]1([H:45])[C:18]([H:46])([H:47])[C:19]([H:48])([H:49])[C@@:20]2([C:21]([H:50])([H:51])[H:52])[C:22](=[C:23]([H:53])[C:24]([H:54])([H:55])[C@@:25]3([H:56])[C@:26]4([H:57])[C:27]([H:58])([H:59])[C:28]([H:60])([H:61])[C@@:29]([C@:30]([C:31]([H:62])([H:63])[H:64])([C:32]([C:33]([C:34]([C:35]([C:36]([H:65])([H:66])[H:67])([C:37]([H:68])([H:69])[H:70])[H:71])([H:72])[H:73])([H:74])[H:75])([H:76])[H:77])[H:78])([H:79])[C@@:38]4([C:39]([H:80])([H:81])[H:82])[C:40]([H:83])([H:84])[C:41]([H:85])([H:86])[C@:42]23[H:87])[C:43]1([H:88])[H:89]>>[H][O:16][C@@:17]1([H:45])[C:18]([H:46])([H:47])[C:19]([H:48])([H:49])[C@@:20]2([C:21]([H:50])([H:51])[H:52])[C:22](=[C:23]([H:53])[C:24]([H:54])([H:55])[C@@:25]3([H:56])[C@:26]4([H:57])[C:27]([H:58])([H:59])[C:28]([H:60])([H:61])[C@@:29]([C@:30]([C:31]([H:62])([H:63])[H:64])([C:32]([C:33]([C:34]([C:35]([C:36]([H:65])([H:66])[H:67])([C:37]([H:68])([H:69])[H:70])[H:71])([H:72])[H:73])([H:74])[H:75])([H:76])[H:77])[H:78])([H:79])[C@@:38]4([C:39]([H:80])([H:81])[H:82])[C:40]([H:83])([H:84])[C:41]([H:85])([H:86])[C@:42]23[H:87])[C:43]1([H:88])[H:89]
Derived Operators
EVODEX.1-F29 - Elemental Balance
| C | -14 |
| O | -1 |
| H | -26 |
EVODEX.1-M201 - Mass Difference
-210.19848
EVODEX.1-E471 - Reaction Operator E
[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](=[#8])-[#8:16]-[#6:17])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])(-[H])-[H]>>[#8:16](-[#6:17])-[H]
EVODEX.1-C289 - Reaction Operator C
[H]-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#8:16]>>[H]-[#8:16]
EVODEX.1-N328 - Reaction Operator N
[H]-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#8:16]-[#6:17]>>[H]-[#8:16]-[#6:17]
Source Full Reactions
EVODEX.1-R4788
[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C:7]([C:8]([C:9]([C:10]([C:11]([C:12]([C:13]([C:14](=[O:15])[O:16][C@@:17]1([H:45])[C:18]([H:46])([H:47])[C:19]([H:48])([H:49])[C@@:20]2([C:21]([H:50])([H:51])[H:52])[C:22](=[C:23]([H:53])[C:24]([H:54])([H:55])[C@@:25]3([H:56])[C@:26]4([H:57])[C:27]([H:58])([H:59])[C:28]([H:60])([H:61])[C@@:29]([C@:30]([C:31]([H:62])([H:63])[H:64])([C:32]([C:33]([C:34]([C:35]([C:36]([H:65])([H:66])[H:67])([C:37]([H:68])([H:69])[H:70])[H:71])([H:72])[H:73])([H:74])[H:75])([H:76])[H:77])[H:78])([H:79])[C@@:38]4([C:39]([H:80])([H:81])[H:82])[C:40]([H:83])([H:84])[C:41]([H:85])([H:86])[C@:42]23[H:87])[C:43]1([H:88])[H:89])([H:90])[H:91])([H:92])[H:93])([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])([H:104])[H:105])([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])([H:115])[H:116].[H][O:44][H:117]>>[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C:7]([C:8]([C:9]([C:10]([C:11]([C:12]([C:13]([C:14](=[O:15])[O:44][H:117])([H:90])[H:91])([H:92])[H:93])([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])([H:104])[H:105])([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])([H:115])[H:116].[H][O:16][C@@:17]1([H:45])[C:18]([H:46])([H:47])[C:19]([H:48])([H:49])[C@@:20]2([C:21]([H:50])([H:51])[H:52])[C:22](=[C:23]([H:53])[C:24]([H:54])([H:55])[C@@:25]3([H:56])[C@:26]4([H:57])[C:27]([H:58])([H:59])[C:28]([H:60])([H:61])[C@@:29]([C@:30]([C:31]([H:62])([H:63])[H:64])([C:32]([C:33]([C:34]([C:35]([C:36]([H:65])([H:66])[H:67])([C:37]([H:68])([H:69])[H:70])[H:71])([H:72])[H:73])([H:74])[H:75])([H:76])[H:77])[H:78])([H:79])[C@@:38]4([C:39]([H:80])([H:81])[H:82])[C:40]([H:83])([H:84])[C:41]([H:85])([H:86])[C@:42]23[H:87])[C:43]1([H:88])[H:89]