SMIRKS
[H]OC(=O)[C@@]([H])(N([H])[C:23]([C@@:22]([N:21]([C:19]([C@@:14]([N:13]([C:11]([C@:5]([C:4]([C:2]([C:1]([H:87])([H:88])[H:89])([C:3]([H:44])([H:45])[H:46])[H:86])([H:84])[H:85])([N:6]([C:7](=[O:8])[C:9]([N:10]([H:47])[H:48])([H:49])[H:50])[H:51])[H:83])=[O:12])[H:82])([C:15]([C:16]([C:17]([H:52])([H:53])[H:54])([C:18]([H:55])([H:56])[H:57])[H:58])([H:59])[H:60])[H:81])=[O:20])[H:80])([C:40]([C:41]([H:72])([H:73])[H:74])([C:42]([H:75])([H:76])[H:77])[H:78])[H:79])=[O:24])C([H])([H])C1:C([H]):N([H]):C2:C([H]):C([H]):C([H]):C([H]):C:1:2.[H][O:43][H:90]>>[C:1]([C:2]([C:3]([H:44])([H:45])[H:46])([C:4]([C@:5]([N:6]([C:7](=[O:8])[C:9]([N:10]([H:47])[H:48])([H:49])[H:50])[H:51])([C:11](=[O:12])[N:13]([C@@:14]([C:15]([C:16]([C:17]([H:52])([H:53])[H:54])([C:18]([H:55])([H:56])[H:57])[H:58])([H:59])[H:60])([C:19](=[O:20])[N:21]([C@:22]([C:23](=[O:24])[O:43][H:90])([C:40]([C:41]([H:72])([H:73])[H:74])([C:42]([H:75])([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]
Derived Operators
EVODEX.1-F202 - Elemental Balance
| O | -2 |
| C | -11 |
| N | -2 |
| H | -12 |
EVODEX.1-M181 - Mass Difference
-204.08996
EVODEX.1-E903 - Reaction Operator E
[#6:7]-[#6:8](=[#8:9])-[#7](-[#6@@](-[#6](-[#6]1:[#6](-[H]):[#7](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2)(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H].[#8:1](-[H:43])-[H]>>[#8:1](-[#6:8](-[#6:7])=[#8:9])-[H:43]
EVODEX.1-C1429 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:23]-[#6@@:22])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#7](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2.[H]-[#8:43]>>[#6:23](-[#6@:22])-[#8:43]
EVODEX.1-N1822 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:23](-[#6@@:22](-[#7:21])(-[#6:40])-[H:79])=[#8:24])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#7](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2.[H]-[#8:43]-[H:90]>>[#7:21]-[#6@:22](-[#6:23](=[#8:24])-[#8:43]-[H:90])(-[#6:40])-[H:79]
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-R5927
[C:1]([C:2]([C:3]([H:44])([H:45])[H:46])([C:4]([C@:5]([N:6]([C:7](=[O:8])[C:9]([N:10]([H:47])[H:48])([H:49])[H:50])[H:51])([C:11](=[O:12])[N:13]([C@@:14]([C:15]([C:16]([C:17]([H:52])([H:53])[H:54])([C:18]([H:55])([H:56])[H:57])[H:58])([H:59])[H:60])([C:19](=[O:20])[N:21]([C@:22]([C:23](=[O:24])[N:25]([C@@:26]([C:27]([C:28]1:[C:29]([H:61]):[N:30]([H:62]):[C:31]2:[C:32]([H:63]):[C:33]([H:64]):[C:34]([H:65]):[C:35]([H:66]):[C:36]:1:2)([H:67])[H:68])([C:37](=[O:38])[O:39][H:69])[H:70])[H:71])([C:40]([C:41]([H:72])([H:73])[H:74])([C:42]([H:75])([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][O:43][H:90]>>[C:1]([C:2]([C:3]([H:44])([H:45])[H:46])([C:4]([C@:5]([N:6]([C:7](=[O:8])[C:9]([N:10]([H:47])[H:48])([H:49])[H:50])[H:51])([C:11](=[O:12])[N:13]([C@@:14]([C:15]([C:16]([C:17]([H:52])([H:53])[H:54])([C:18]([H:55])([H:56])[H:57])[H:58])([H:59])[H:60])([C:19](=[O:20])[N:21]([C@:22]([C:23](=[O:24])[O:43][H:90])([C:40]([C:41]([H:72])([H:73])[H:74])([C:42]([H:75])([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][N:25]([C@@:26]([C:27]([C:28]1:[C:29]([H:61]):[N:30]([H:62]):[C:31]2:[C:32]([H:63]):[C:33]([H:64]):[C:34]([H:65]):[C:35]([H:66]):[C:36]:1:2)([H:67])[H:68])([C:37](=[O:38])[O:39][H:69])[H:70])[H:71]