SMIRKS
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[C:17](=[O:18])[C@:19]([C:20]([C:21]1:[C:22]([H:60]):[C:23]([H:61]):[C:24]([N+:25](=[O:26])[O-:27]):[C:28]([H:62]):[C:29]:1[H:63])([H:64])[H:65])([N:30]([C:31](=[O:32])[C@:33]1([H:66])[C:34]([H:67])([H:68])[C:35]([H:69])([H:70])[C:36]([H:71])([H:72])[N:37]1[C:38](=[O:39])[C@@:40]([N:41]([H:73])[H:74])([C:42]([C:43]1:[C:44]([H:75]):[N:45]:[C:46]([H:76]):[N:47]:1[H:77])([H:78])[H:79])[H:80])[H:81])[H:82])C([H])([H])C1:C([H]):N:C([H]):N:1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]>>[H]O[C:17](=[O:18])[C@:19]([C:20]([C:21]1:[C:22]([H:60]):[C:23]([H:61]):[C:24]([N+:25](=[O:26])[O-:27]):[C:28]([H:62]):[C:29]:1[H:63])([H:64])[H:65])([N:30]([C:31](=[O:32])[C@:33]1([H:66])[C:34]([H:67])([H:68])[C:35]([H:69])([H:70])[C:36]([H:71])([H:72])[N:37]1[C:38](=[O:39])[C@@:40]([N:41]([H:73])[H:74])([C:42]([C:43]1:[C:44]([H:75]):[N:45]:[C:46]([H:76]):[N:47]:1[H:77])([H:78])[H:79])[H:80])[H:81])[H:82]
Derived Operators
EVODEX.1-F497 - Elemental Balance
| O | -2 |
| C | -12 |
| N | -4 |
| H | -18 |
EVODEX.1-M471 - Mass Difference
-250.14314
EVODEX.1-E1316 - Reaction Operator E
[#6](-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[#6@](-[#7](-[#6](=[#8])-[#6@](-[#6](-[#6]1:[#6](-[H]):[#7]:[#6](-[H]):[#7]:1-[H])(-[H])-[H])(-[#7](-[#6:17](=[#8:18])-[#6@:19])-[H])-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])(-[H])-[H])-[H])(-[H])(-[H])-[H]>>[#6:17](=[#8:18])(-[#6@:19])-[#8]-[H]
EVODEX.1-C604 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:17])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#7]:[#6](-[H]):[#7]:1-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H]>>[H]-[#8]-[#6:17]
EVODEX.1-N761 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:17](=[#8:18])-[#6@:19])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#7]:[#6](-[H]):[#7]:1-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H]>>[H]-[#8]-[#6:17](=[#8:18])-[#6@:19]
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-R5639
[C:1]([C:2]([C:3]([H:52])([H:53])[H:54])([C:4]([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([C:11]1:[C:12]([H:55]):[N:13]:[C:14]([H:56]):[N:15]:1[H:57])([H:58])[H:59])([N:16]([C:17](=[O:18])[C@:19]([C:20]([C:21]1:[C:22]([H:60]):[C:23]([H:61]):[C:24]([N+:25](=[O:26])[O-:27]):[C:28]([H:62]):[C:29]:1[H:63])([H:64])[H:65])([N:30]([C:31](=[O:32])[C@:33]1([H:66])[C:34]([H:67])([H:68])[C:35]([H:69])([H:70])[C:36]([H:71])([H:72])[N:37]1[C:38](=[O:39])[C@@:40]([N:41]([H:73])[H:74])([C:42]([C:43]1:[C:44]([H:75]):[N:45]:[C:46]([H:76]):[N:47]:1[H:77])([H:78])[H:79])[H:80])[H:81])[H:82])[H:83])[H:84])[H:85])([C:48](=[O:49])[O:50][H:86])[H:87])([H:88])[H:89])[H:90])([H:91])([H:92])[H:93].[H][O:51][H:94]>>[C:17](=[O:18])([C@:19]([C:20]([C:21]1:[C:22]([H:60]):[C:23]([H:61]):[C:24]([N+:25](=[O:26])[O-:27]):[C:28]([H:62]):[C:29]:1[H:63])([H:64])[H:65])([N:30]([C:31](=[O:32])[C@:33]1([H:66])[C:34]([H:67])([H:68])[C:35]([H:69])([H:70])[C:36]([H:71])([H:72])[N:37]1[C:38](=[O:39])[C@@:40]([N:41]([H:73])[H:74])([C:42]([C:43]1:[C:44]([H:75]):[N:45]:[C:46]([H:76]):[N:47]:1[H:77])([H:78])[H:79])[H:80])[H:81])[H:82])[O:51][H:94].[H][N:16]([C@:9]([C:7]([N:6]([C@@:5]([C:4]([C:2]([C:1]([H:91])([H:92])[H:93])([C:3]([H:52])([H:53])[H:54])[H:90])([H:88])[H:89])([C:48](=[O:49])[O:50][H:86])[H:87])[H:85])=[O:8])([C:10]([C:11]1:[C:12]([H:55]):[N:13]:[C:14]([H:56]):[N:15]:1[H:57])([H:58])[H:59])[H:84])[H:83]