SMIRKS
[H]OC(=O)[C@@]([H])(N([H])[C:31]([C@@:22]([N:21]([C:19]([C@@:18]([N:17]([C:15]([C@:10]([N:9]([C:7]([C@@:5]([C:4]([C:2]([C:1]([H:88])([H:89])[H:90])([C:3]([H:44])([H:45])[H:46])[H:87])([H:85])[H:86])([N:6]([H:47])[H:48])[H:84])=[O:8])[H:83])([C:11]([C:12]([C:13]([H:49])([H:50])[H:51])([C:14]([H:52])([H:53])[H:54])[H:55])([H:56])[H:57])[H:82])=[O:16])[H:81])([C:40]([C:41]([H:73])([H:74])[H:75])([C:42]([H:76])([H:77])[H:78])[H:79])[H:80])=[O:20])[H:72])([C:23]([C:24]1:[C:25]([H:58]):[C:26]([H:59]):[C:27]([O:28][H:60]):[C:29]([H:61]):[C:30]:1[H:62])([H:63])[H:64])[H:71])=[O:32])C([H])([H])O[H].[H][O:43][H:91]>>[C:1]([C:2]([C:3]([H:44])([H:45])[H:46])([C:4]([C@@:5]([N:6]([H:47])[H:48])([C:7](=[O:8])[N:9]([C@:10]([C:11]([C:12]([C:13]([H:49])([H:50])[H:51])([C:14]([H:52])([H:53])[H:54])[H:55])([H:56])[H:57])([C:15](=[O:16])[N:17]([C@:18]([C:19](=[O:20])[N:21]([C@@:22]([C:23]([C:24]1:[C:25]([H:58]):[C:26]([H:59]):[C:27]([O:28][H:60]):[C:29]([H:61]):[C:30]:1[H:62])([H:63])[H:64])([C:31](=[O:32])[O:43][H:91])[H:71])[H:72])([C:40]([C:41]([H:73])([H:74])[H:75])([C:42]([H:76])([H:77])[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]
Derived Operators
EVODEX.1-F108 - Elemental Balance
| O | -3 |
| C | -3 |
| N | -1 |
| H | -7 |
EVODEX.1-M555 - Mass Difference
-105.04261
EVODEX.1-E597 - Reaction Operator E
[#8:2]=[#6:3](-[#7](-[#6](-[#6](-[#8]-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H])-[#6:11].[#8:1](-[H:28])-[H]>>[#8:1](-[#6:3](=[#8:2])-[#6:11])-[H:28]
EVODEX.1-C1418 - Reaction Operator C
([H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:31])-[#6](-[H])(-[H])-[#8]-[H].[#6@@:18]).[H]-[#8:43]>>([#6:31]-[#8:43].[#6@:18])
EVODEX.1-N1803 - Reaction Operator N
([H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:31](-[#6@@:22])=[#8:32])-[#6](-[H])(-[H])-[#8]-[H].[#6:19]-[#6@@:18](-[#7:17])(-[#6:40])-[H:80]).[H]-[#8:43]-[H:91]>>([#7:17]-[#6@:18](-[#6:19])(-[#6:40])-[H:80].[#6:31](-[#6@@:22])(=[#8:32])-[#8:43]-[H:91])
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-R5626
[C:1]([C:2]([C:3]([H:44])([H:45])[H:46])([C:4]([C@@:5]([N:6]([H:47])[H:48])([C:7](=[O:8])[N:9]([C@:10]([C:11]([C:12]([C:13]([H:49])([H:50])[H:51])([C:14]([H:52])([H:53])[H:54])[H:55])([H:56])[H:57])([C:15](=[O:16])[N:17]([C@:18]([C:19](=[O:20])[N:21]([C@@:22]([C:23]([C:24]1:[C:25]([H:58]):[C:26]([H:59]):[C:27]([O:28][H:60]):[C:29]([H:61]):[C:30]:1[H:62])([H:63])[H:64])([C:31](=[O:32])[N:33]([C@@:34]([C:35]([O:36][H:65])([H:66])[H:67])([C:37](=[O:38])[O:39][H:68])[H:69])[H:70])[H:71])[H:72])([C:40]([C:41]([H:73])([H:74])[H:75])([C:42]([H:76])([H:77])[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][O:43][H:91]>>[C:1]([C:2]([C:3]([H:44])([H:45])[H:46])([C:4]([C@@:5]([N:6]([H:47])[H:48])([C:7](=[O:8])[N:9]([C@:10]([C:11]([C:12]([C:13]([H:49])([H:50])[H:51])([C:14]([H:52])([H:53])[H:54])[H:55])([H:56])[H:57])([C:15](=[O:16])[N:17]([C@:18]([C:19](=[O:20])[N:21]([C@@:22]([C:23]([C:24]1:[C:25]([H:58]):[C:26]([H:59]):[C:27]([O:28][H:60]):[C:29]([H:61]):[C:30]:1[H:62])([H:63])[H:64])([C:31](=[O:32])[O:43][H:91])[H:71])[H:72])([C:40]([C:41]([H:73])([H:74])[H:75])([C:42]([H:76])([H:77])[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][N:33]([C@@:34]([C:35]([O:36][H:65])([H:66])[H:67])([C:37](=[O:38])[O:39][H:68])[H:69])[H:70]