SMIRKS
[H]OC(=O)[C@@]([H])(N([H])[C:33]([C@@:22]([N:21]([C:19]([C@@:14]([N:13]([C:11]([C@:5]([C:4]([C:2]([C:1]([H:82])([H:83])[H:84])([C:3]([H:43])([H:44])[H:45])[H:81])([H:79])[H:80])([N:6]([C:7](=[O:8])[C:9]([N:10]([H:46])[H:47])([H:48])[H:49])[H:50])[H:78])=[O:12])[H:77])([C:15]([C:16]([C:17]([H:51])([H:52])[H:53])([C:18]([H:54])([H:55])[H:56])[H:57])([H:58])[H:59])[H:76])=[O:20])[H:75])([C:23]([C:24]1:[C:25]([H:60]):[N:26]([H:61]):[C:27]2:[C:28]([H:62]):[C:29]([H:63]):[C:30]([H:64]):[C:31]([H:65]):[C:32]:1:2)([H:66])[H:67])[H:74])=[O:34])C([H])([H])O[H]>>[H]O[C:33]([C@@:22]([N:21]([C:19]([C@@:14]([N:13]([C:11]([C@:5]([C:4]([C:2]([C:1]([H:82])([H:83])[H:84])([C:3]([H:43])([H:44])[H:45])[H:81])([H:79])[H:80])([N:6]([C:7](=[O:8])[C:9]([N:10]([H:46])[H:47])([H:48])[H:49])[H:50])[H:78])=[O:12])[H:77])([C:15]([C:16]([C:17]([H:51])([H:52])[H:53])([C:18]([H:54])([H:55])[H:56])[H:57])([H:58])[H:59])[H:76])=[O:20])[H:75])([C:23]([C:24]1:[C:25]([H:60]):[N:26]([H:61]):[C:27]2:[C:28]([H:62]):[C:29]([H:63]):[C:30]([H:64]):[C:31]([H:65]):[C:32]:1:2)([H:66])[H:67])[H:74])=[O:34]
Derived Operators
EVODEX.1-F264 - Elemental Balance
| O | -2 |
| C | -3 |
| N | -1 |
| H | -5 |
EVODEX.1-M77 - Mass Difference
-87.03205000000001
EVODEX.1-E1001 - Reaction Operator E
[#6:42](-[#6@:40])(=[#8:43])-[#7](-[#6@@](-[#6](-[#8]-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H]>>[#6:42](-[#6@:40])(=[#8:43])-[#8]-[H]
EVODEX.1-C549 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:42])-[#6](-[H])(-[H])-[#8]-[H]>>[H]-[#8]-[#6:42]
EVODEX.1-N701 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:42](-[#6@:40])=[#8:43])-[#6](-[H])(-[H])-[#8]-[H]>>[H]-[#8]-[#6:42](-[#6@:40])=[#8:43]
EVODEX.1-Em3 - Reaction Operator Em
[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]>>[H]-[#8]-[#6:42](-[#6:40])=[#8:43]
EVODEX.1-Nm3 - Reaction Operator Nm
[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]>>[H]-[#8]-[#6:42](-[#6:40])=[#8:43]
Source Full Reactions
EVODEX.1-R5933
[C:1]([C:2]([C:3]([H:43])([H:44])[H:45])([C:4]([C@:5]([N:6]([C:7](=[O:8])[C:9]([N:10]([H:46])[H:47])([H:48])[H:49])[H:50])([C:11](=[O:12])[N:13]([C@@:14]([C:15]([C:16]([C:17]([H:51])([H:52])[H:53])([C:18]([H:54])([H:55])[H:56])[H:57])([H:58])[H:59])([C:19](=[O:20])[N:21]([C@@:22]([C:23]([C:24]1:[C:25]([H:60]):[N:26]([H:61]):[C:27]2:[C:28]([H:62]):[C:29]([H:63]):[C:30]([H:64]):[C:31]([H:65]):[C:32]:1:2)([H:66])[H:67])([C:33](=[O:34])[N:35]([C@@:36]([C:37]([O:38][H:68])([H:69])[H:70])([C:39](=[O:40])[O:41][H:71])[H:72])[H:73])[H:74])[H:75])[H:76])[H:77])[H:78])([H:79])[H:80])[H:81])([H:82])([H:83])[H:84].[H][O:42][H:85]>>[C:1]([C:2]([C:3]([H:43])([H:44])[H:45])([C:4]([C@:5]([N:6]([C:7](=[O:8])[C:9]([N:10]([H:46])[H:47])([H:48])[H:49])[H:50])([C:11](=[O:12])[N:13]([C@@:14]([C:15]([C:16]([C:17]([H:51])([H:52])[H:53])([C:18]([H:54])([H:55])[H:56])[H:57])([H:58])[H:59])([C:19](=[O:20])[N:21]([C@@:22]([C:23]([C:24]1:[C:25]([H:60]):[N:26]([H:61]):[C:27]2:[C:28]([H:62]):[C:29]([H:63]):[C:30]([H:64]):[C:31]([H:65]):[C:32]:1:2)([H:66])[H:67])([C:33](=[O:34])[O:42][H:85])[H:74])[H:75])[H:76])[H:77])[H:78])([H:79])[H:80])[H:81])([H:82])([H:83])[H:84].[H][N:35]([C@@:36]([C:37]([O:38][H:68])([H:69])[H:70])([C:39](=[O:40])[O:41][H:71])[H:72])[H:73]