SMIRKS
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[C:12](=[O:13])[C@:14]([C:15]([C:16]([N:17]([H:53])[H:54])=[O:18])([H:55])[H:56])([N:19]([C:20](=[O:21])[C@:22]1([H:57])[C:23]([H:58])([H:59])[C:24]([H:60])([H:61])[C:25]([H:62])([H:63])[N:26]1[C:27](=[O:28])[C@:29]([C:30]([C:31]([C:32]([H:64])([H:65])[H:66])([C:33]([H:67])([H:68])[H:69])[H:70])([H:71])[H:72])([N:34]([C:35](=[O:36])[C@@:37]([N:38]([H:73])[H:74])([C:39]([C:40]([C:41]([H:75])([H:76])[H:77])([C:42]([H:78])([H:79])[H:80])[H:81])([H:82])[H:83])[H:84])[H:85])[H:86])[H:87])[H:88])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H].[H][O:46][H:100]>>[C:12](=[O:13])([C@:14]([C:15]([C:16]([N:17]([H:53])[H:54])=[O:18])([H:55])[H:56])([N:19]([C:20](=[O:21])[C@:22]1([H:57])[C:23]([H:58])([H:59])[C:24]([H:60])([H:61])[C:25]([H:62])([H:63])[N:26]1[C:27](=[O:28])[C@:29]([C:30]([C:31]([C:32]([H:64])([H:65])[H:66])([C:33]([H:67])([H:68])[H:69])[H:70])([H:71])[H:72])([N:34]([C:35](=[O:36])[C@@:37]([N:38]([H:73])[H:74])([C:39]([C:40]([C:41]([H:75])([H:76])[H:77])([C:42]([H:78])([H:79])[H:80])[H:81])([H:82])[H:83])[H:84])[H:85])[H:86])[H:87])[H:88])[O:46][H:100]
Derived Operators
EVODEX.1-F490 - Elemental Balance
| O | -3 |
| C | -9 |
| N | -2 |
| H | -18 |
EVODEX.1-M168 - Mass Difference
-202.13184
EVODEX.1-E1307 - Reaction Operator E
[#6:69](-[#6@@:64])(=[#8:70])-[#7](-[#6@@](-[#6](-[H])(-[H])-[H])(-[#6](=[#8])-[#7](-[#6@@](-[#6](-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H])-[H])-[H].[#8:85](-[H:172])-[H]>>[#6:69](-[#6@@:64])(=[#8:70])-[#8:85]-[H:172]
EVODEX.1-C1012 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:69])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H].[H]-[#8:85]>>[#6:69]-[#8:85]
EVODEX.1-N1265 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:69](-[#6@@:64])=[#8:70])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H].[H]-[#8:85]-[H:172]>>[#6:69](-[#6@@:64])(=[#8:70])-[#8:85]-[H:172]
EVODEX.1-Em2 - Reaction Operator Em
[H]-[#7](-[#6])-[#6:4](-[#6:3])=[#8:5].[H]-[#8:13]>>[#6:3]-[#6:4](=[#8:5])-[#8:13]
EVODEX.1-Nm2 - Reaction Operator Nm
[H]-[#7](-[#6])-[#6:4](-[#6:3])=[#8:5].[H]-[#8:13]>>[#6:3]-[#6:4](=[#8:5])-[#8:13]
Source Full Reactions
EVODEX.1-R5807
[C:1]([C:2]([C:3]([H:47])([H:48])[H:49])([C:4]([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([H:50])([H:51])[H:52])([N:11]([C:12](=[O:13])[C@:14]([C:15]([C:16]([N:17]([H:53])[H:54])=[O:18])([H:55])[H:56])([N:19]([C:20](=[O:21])[C@:22]1([H:57])[C:23]([H:58])([H:59])[C:24]([H:60])([H:61])[C:25]([H:62])([H:63])[N:26]1[C:27](=[O:28])[C@:29]([C:30]([C:31]([C:32]([H:64])([H:65])[H:66])([C:33]([H:67])([H:68])[H:69])[H:70])([H:71])[H:72])([N:34]([C:35](=[O:36])[C@@:37]([N:38]([H:73])[H:74])([C:39]([C:40]([C:41]([H:75])([H:76])[H:77])([C:42]([H:78])([H:79])[H:80])[H:81])([H:82])[H:83])[H:84])[H:85])[H:86])[H:87])[H:88])[H:89])[H:90])[H:91])([C:43](=[O:44])[O:45][H:92])[H:93])([H:94])[H:95])[H:96])([H:97])([H:98])[H:99].[H][O:46][H:100]>>[C:12](=[O:13])([C@:14]([C:15]([C:16]([N:17]([H:53])[H:54])=[O:18])([H:55])[H:56])([N:19]([C:20](=[O:21])[C@:22]1([H:57])[C:23]([H:58])([H:59])[C:24]([H:60])([H:61])[C:25]([H:62])([H:63])[N:26]1[C:27](=[O:28])[C@:29]([C:30]([C:31]([C:32]([H:64])([H:65])[H:66])([C:33]([H:67])([H:68])[H:69])[H:70])([H:71])[H:72])([N:34]([C:35](=[O:36])[C@@:37]([N:38]([H:73])[H:74])([C:39]([C:40]([C:41]([H:75])([H:76])[H:77])([C:42]([H:78])([H:79])[H:80])[H:81])([H:82])[H:83])[H:84])[H:85])[H:86])[H:87])[H:88])[O:46][H:100].[H][N:11]([C@:9]([C:7]([N:6]([C@@:5]([C:4]([C:2]([C:1]([H:97])([H:98])[H:99])([C:3]([H:47])([H:48])[H:49])[H:96])([H:94])[H:95])([C:43](=[O:44])[O:45][H:92])[H:93])[H:91])=[O:8])([C:10]([H:50])([H:51])[H:52])[H:90])[H:89]