SMIRKS
[H][N:4]([C@@:3]([C:2]([C:1]([H:33])([H:34])[H:35])([H:31])[H:32])([C:5](=[O:6])[O:7][H:29])[H:30])[H:27]>>[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C(=O)[N:4]([C@@:3]([C:2]([C:1]([H:33])([H:34])[H:35])([H:31])[H:32])([C:5](=[O:6])[O:7][H:29])[H:30])[H:27]
Derived Operators
EVODEX.1-F222 - Elemental Balance
| O | 3 |
| C | 5 |
| N | 1 |
| H | 7 |
EVODEX.1-M133 - Mass Difference
129.04261
EVODEX.1-E935 - Reaction Operator E
[#7:1](-[#6:2])(-[H:70])-[H]>>[#7:1](-[#6:2])(-[#6](-[#6](-[#6](-[#6@](-[#7](-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])(-[H])-[H])(-[H])-[H])=[#8])-[H:70]
EVODEX.1-C367 - Reaction Operator C
[H]-[#7:5]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7:5]
EVODEX.1-N424 - Reaction Operator N
[H]-[#7:5](-[#6:4])-[H:50]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7:5](-[#6:4])-[H:50]
Source Full Reactions
EVODEX.1-R7659
[H][N:4]([C@@:3]([C:2]([C:1]([H:55])([H:56])[H:57])([H:53])[H:54])([C:5](=[O:6])[O:7][H:51])[H:52])[H:49].[N:18]([C:19]1:[N:20]:[C:21]([H:58]):[N:22]:[C:23]2:[C:24]:1:[N:25]:[C:26]([H:59]):[N:27]:2[C@:28]1([H:60])[O:29][C@@:30]([C:31]([O:32][P:33](=[O:34])([O:35][H:61])[O:36][P:37](=[O:38])([O:39][H:62])[O:40][P:41](=[O:42])([O:43][H:63])[O:44][H:64])([H:65])[H:66])([H:67])[C@:45]([O:46][H:68])([H:69])[C@:47]1([O:48][H:70])[H:71])([H:72])[H:73].[N:8]([C@@:9]([C:10]([C:11]([C:12](=[O:13])[O:14][H:74])([H:75])[H:76])([H:77])[H:78])([C:15](=[O:16])[O:17][H:79])[H:80])([H:81])[H:82]>>[C:1]([C:2]([C:3]([N:4]([C:12]([C:11]([C:10]([C@:9]([N:8]([H:81])[H:82])([C:15](=[O:16])[O:17][H:79])[H:80])([H:77])[H:78])([H:75])[H:76])=[O:13])[H:49])([C:5](=[O:6])[O:7][H:51])[H:52])([H:53])[H:54])([H:55])([H:56])[H:57].[O:14]([P:37]([O:36][P:33]([O:32][C:31]([C@@:30]1([H:67])[O:29][C@:28]([N:27]2:[C:23]3:[N:22]:[C:21]([H:58]):[N:20]:[C:19]([N:18]([H:72])[H:73]):[C:24]:3:[N:25]:[C:26]:2[H:59])([H:60])[C@@:47]([O:48][H:70])([H:71])[C@@:45]1([O:46][H:68])[H:69])([H:65])[H:66])(=[O:34])[O:35][H:61])(=[O:38])[O:39][H:62])[H:74].[H][O:40][P:41](=[O:42])([O:43][H:63])[O:44][H:64]
EVODEX.1-R2875
[H][N:4]([C@@:3]([C:2]([C:1]([H:33])([H:34])[H:35])([H:31])[H:32])([C:5](=[O:6])[O:7][H:29])[H:30])[H:27].[N:8]([C@@:9]([C:10]([C:11]([C:12](=[O:13])[N:14]([C:15]1:[C:16]([H:36]):[C:17]([H:37]):[C:18]([N+:19](=[O:20])[O-:21]):[C:22]([H:38]):[C:23]:1[H:39])[H:40])([H:41])[H:42])([H:43])[H:44])([C:24](=[O:25])[O:26][H:45])[H:46])([H:47])[H:48]>>[C:1]([C:2]([C@:3]([N:4]([C:12]([C:11]([C:10]([C@:9]([N:8]([H:47])[H:48])([C:24](=[O:25])[O:26][H:45])[H:46])([H:43])[H:44])([H:41])[H:42])=[O:13])[H:27])([C:5](=[O:6])[O:7][H:29])[H:30])([H:31])[H:32])([H:33])([H:34])[H:35].[H][N:14]([C:15]1:[C:16]([H:36]):[C:17]([H:37]):[C:18]([N+:19](=[O:20])[O-:21]):[C:22]([H:38]):[C:23]:1[H:39])[H:40]