SMIRKS
[H][N:4]([C:3]([C:2]([C:1]([H:55])([H:56])[H:57])([C:5](=[O:6])[O:7][H:53])[H:54])([H:51])[H:52])[H:49].[H]O[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]>>[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])([H:51])[H:52])([C:5](=[O:6])[O:7][H:53])[H:54])([H:55])([H:56])[H:57]
Derived Operators
EVODEX.1-F33 - Elemental Balance
| O | -1 |
| H | -2 |
EVODEX.1-M4 - Mass Difference
-18.010559999999998
EVODEX.1-E500 - Reaction Operator E
[#7:11]-[#6@@:12](-[#6:13]-[#6:14]-[#6:15](=[#8:16])-[#8]-[H])(-[#6:18])-[H:58].[#7:1](-[#6:2])(-[H:70])-[H]>>[#7:1](-[#6:2])(-[#6:15](-[#6:14]-[#6:13]-[#6@:12](-[#7:11])(-[#6:18])-[H:58])=[#8:16])-[H:70]
EVODEX.1-N8 - Reaction Operator N
[H]-[#7:1](-[#6:2])-[H:60].[H]-[#8]-[#6:16](-[#6@@:13])=[#8:17]>>[#7:1](-[#6:2])(-[#6:16](-[#6@@:13])=[#8:17])-[H:60]
EVODEX.1-Em33 - Reaction Operator Em
[H]-[#8]-[#6:42](-[#6:40])=[#8:43].[H]-[#7:47]-[#6:46]>>[#6:40]-[#6:42](=[#8:43])-[#7:47]-[#6:46]
EVODEX.1-Nm34 - Reaction Operator Nm
[H]-[#8]-[#6:42](-[#6:40])=[#8:43].[H]-[#7:47]-[#6:46]>>[#6:40]-[#6:42](=[#8:43])-[#7:47]-[#6:46]
Source Full Reactions
EVODEX.1-R7674
[H][N:4]([C:3]([C:2]([C:1]([H:55])([H:56])[H:57])([C:5](=[O:6])[O:7][H:53])[H:54])([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])([H:51])[H:52])([C:5](=[O:6])[O:7][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]