SMIRKS
[H][O:12][C:11]1([H:61])[O:10][C@@:7]([C:8]([O:9][H:56])([H:57])[H:58])([H:59])[C@:5]([O:6][H:54])([H:55])[C@@:4]([O:3][C@:2]([C:1]([H:68])([H:69])[H:70])([C:21](=[O:22])[O:23][H:66])[H:67])([H:53])[C@:13]1([N:14]([C:15](=[O:16])[C:17]([N:18]=[N+:19]=[N-:20])([H:62])[H:63])[H:64])[H:65].[H]OP(=O)(O[H])OP(=O)(O[H])O[P:34]([O:33][C:32]([C@@:31]1([H:80])[O:30][C@:29]([N:28]2:[C:27]([H:72]):[C:26]([H:71]):[C:25]([N:24]([H:85])[H:86]):[N:52]:[C:50]:2=[O:51])([H:73])[C@@:48]([O:49][H:83])([H:84])[C@@:46]1([O:47][H:81])[H:82])([H:78])[H:79])(=[O:35])[O:36][H:74]>>[C:1]([C@@:2]([O:3][C@@:4]1([H:53])[C@@:5]([O:6][H:54])([H:55])[C@:7]([C:8]([O:9][H:56])([H:57])[H:58])([H:59])[O:10][C:11]([O:12][P:34]([O:33][C:32]([C@@:31]2([H:80])[O:30][C@:29]([N:28]3:[C:27]([H:72]):[C:26]([H:71]):[C:25]([N:24]([H:85])[H:86]):[N:52]:[C:50]:3=[O:51])([H:73])[C@@:48]([O:49][H:83])([H:84])[C@@:46]2([O:47][H:81])[H:82])([H:78])[H:79])(=[O:35])[O:36][H:74])([H:61])[C@@:13]1([N:14]([C:15](=[O:16])[C:17]([N:18]=[N+:19]=[N-:20])([H:62])[H:63])[H:64])[H:65])([C:21](=[O:22])[O:23][H:66])[H:67])([H:68])([H:69])[H:70]
Derived Operators
EVODEX.1-F111 - Elemental Balance
| P | -2 |
| O | -7 |
| H | -4 |
EVODEX.1-M8 - Mass Difference
-177.94322
EVODEX.1-E699 - Reaction Operator E
[#6:8]-[#8:10]-[H].([#8:25]-[#15:26](=[#8:27])(-[#8:28])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#8:39]-[#6@@:38](-[#6@@:23])(-[H:69])-[#6@:40](-[#6@:21])(-[#8:41])-[H:71])>>([#6:8]-[#8:10]-[#15:26](-[#8:25])(=[#8:27])-[#8:28].[#8:41]-[#6@:40](-[#6@:21])(-[H:71])-[#6@@:38](-[#6@@:23])(-[#8:39])-[H:69])
EVODEX.1-C1106 - Reaction Operator C
([H]-[#8:12].[#6@@:7]-[#6@:5].[#6@:2].[#6@:13]).[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:34]>>([#8:12]-[#15:34].[#6@@:2].[#6@@:5]-[#6@:7].[#6@@:13])
EVODEX.1-N1360 - Reaction Operator N
[H]-[#8:12]-[#6:11]1-[#8:10]-[#6@@:7](-[#6:8])(-[H:59])-[#6@:5](-[#8:6])(-[H:55])-[#6@@:4](-[#8:3]-[#6@:2](-[#6:1])(-[#6:21])-[H:67])-[#6@:13]-1(-[#7:14])-[H:65].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:34](-[#8:33])(=[#8:35])-[#8:36]>>[#6:1]-[#6@@:2](-[#8:3]-[#6@:4]1-[#6@@:5](-[#8:6])(-[H:55])-[#6@:7](-[#6:8])(-[H:59])-[#8:10]-[#6:11](-[#8:12]-[#15:34](-[#8:33])(=[#8:35])-[#8:36])-[#6@@:13]-1(-[#7:14])-[H:65])(-[#6:21])-[H:67]
EVODEX.1-Em5 - Reaction Operator Em
[#15]-[#8]-[#15:16](-[#8:15])(=[#8:17])-[#8:18].[H]-[#8:34]-[#6:33]>>[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8:34]-[#6:33]
EVODEX.1-Nm6 - Reaction Operator Nm
[#15]-[#8]-[#15:16](-[#8:15])(=[#8:17])-[#8:18].[H]-[#8:34]-[#6:33]>>[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8:34]-[#6:33]
Source Full Reactions
EVODEX.1-R4441
[H][O:12][C:11]1([H:61])[O:10][C@@:7]([C:8]([O:9][H:56])([H:57])[H:58])([H:59])[C@:5]([O:6][H:54])([H:55])[C@@:4]([O:3][C@:2]([C:1]([H:68])([H:69])[H:70])([C:21](=[O:22])[O:23][H:66])[H:67])([H:53])[C@:13]1([N:14]([C:15](=[O:16])[C:17]([N:18]=[N+:19]=[N-:20])([H:62])[H:63])[H:64])[H:65].[N:24]([C:25]1:[C:26]([H:71]):[C:27]([H:72]):[N:28]([C@:29]2([H:73])[O:30][C@@:31]([C:32]([O:33][P:34](=[O:35])([O:36][H:74])[O:37][P:38](=[O:39])([O:40][H:75])[O:41][P:42](=[O:43])([O:44][H:76])[O:45][H:77])([H:78])[H:79])([H:80])[C@:46]([O:47][H:81])([H:82])[C@:48]2([O:49][H:83])[H:84]):[C:50](=[O:51]):[N:52]:1)([H:85])[H:86]>>[C:1]([C@@:2]([O:3][C@@:4]1([H:53])[C@@:5]([O:6][H:54])([H:55])[C@:7]([C:8]([O:9][H:56])([H:57])[H:58])([H:59])[O:10][C:11]([O:12][P:34]([O:33][C:32]([C@@:31]2([H:80])[O:30][C@:29]([N:28]3:[C:27]([H:72]):[C:26]([H:71]):[C:25]([N:24]([H:85])[H:86]):[N:52]:[C:50]:3=[O:51])([H:73])[C@@:48]([O:49][H:83])([H:84])[C@@:46]2([O:47][H:81])[H:82])([H:78])[H:79])(=[O:35])[O:36][H:74])([H:61])[C@@:13]1([N:14]([C:15](=[O:16])[C:17]([N:18]=[N+:19]=[N-:20])([H:62])[H:63])[H:64])[H:65])([C:21](=[O:22])[O:23][H:66])[H:67])([H:68])([H:69])[H:70].[H][O:37][P:38](=[O:39])([O:40][H:75])[O:41][P:42](=[O:43])([O:44][H:76])[O:45][H:77]