SMIRKS
[H][O:9][C@:8]1([C:10](=[O:11])[O:12][H:55])[O:7][C@:6]([C@:5]([N:4]([C:2]([C:1]([H:72])([H:73])[H:74])=[O:3])[H:71])([C@@:21]([C:22]([H:65])([H:66])[H:67])([O:23][H:68])[H:69])[H:70])([H:53])[C@@:16]([N:17]([C:18]([C:19]([H:60])([H:61])[H:62])=[O:20])[H:63])([H:64])[C@:14]([O:15][H:58])([H:59])[C:13]1([H:56])[H:57].[H]OP(=O)(O[H])OP(=O)(O[H])O[P:34]([O:33][C:32]([C@@:31]1([H:84])[O:30][C@:29]([N:28]2:[C:27]([H:76]):[C:26]([H:75]):[C:25]([N:24]([H:89])[H:90]):[N:52]:[C:50]:2=[O:51])([H:77])[C@@:48]([O:49][H:87])([H:88])[C@@:46]1([O:47][H:85])[H:86])([H:82])[H:83])(=[O:35])[O:36][H:78]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]([C@:6]1([H:53])[O:7][C@:8]([O:9][P:34]([O:33][C:32]([C@@:31]2([H:84])[O:30][C@:29]([N:28]3:[C:27]([H:76]):[C:26]([H:75]):[C:25]([N:24]([H:89])[H:90]):[N:52]:[C:50]:3=[O:51])([H:77])[C@@:48]([O:49][H:87])([H:88])[C@@:46]2([O:47][H:85])[H:86])([H:82])[H:83])(=[O:35])[O:36][H:78])([C:10](=[O:11])[O:12][H:55])[C:13]([H:56])([H:57])[C@@:14]([O:15][H:58])([H:59])[C@:16]1([N:17]([C:18]([C:19]([H:60])([H:61])[H:62])=[O:20])[H:63])[H:64])([C@@:21]([C:22]([H:65])([H:66])[H:67])([O:23][H:68])[H:69])[H:70])[H:71])([H:72])([H:73])[H:74]
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-C1351 - Reaction Operator C
([H]-[#8:9].[#6@:5].[#6@@:16]-[#6@:14]).[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:34]>>([#8:9]-[#15:34].[#6@@:5].[#6@@:14]-[#6@:16])
EVODEX.1-N1713 - Reaction Operator N
[H]-[#8:9]-[#6@:8]-[#6:13]-[#6@@:14](-[#6@:16](-[#6@:6]-[#6@:5](-[#7:4])(-[#6@@:21])-[H:70])(-[#7:17])-[H:64])(-[#8:15])-[H:59].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:34](-[#8:33])(=[#8:35])-[#8:36]>>[#7:4]-[#6@@:5](-[#6@:6]-[#6@@:16](-[#6@:14](-[#6:13]-[#6@:8]-[#8:9]-[#15:34](-[#8:33])(=[#8:35])-[#8:36])(-[#8:15])-[H:59])(-[#7:17])-[H:64])(-[#6@@:21])-[H:70]
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-R4496
[H][O:9][C@:8]1([C:10](=[O:11])[O:12][H:55])[O:7][C@:6]([C@:5]([N:4]([C:2]([C:1]([H:72])([H:73])[H:74])=[O:3])[H:71])([C@@:21]([C:22]([H:65])([H:66])[H:67])([O:23][H:68])[H:69])[H:70])([H:53])[C@@:16]([N:17]([C:18]([C:19]([H:60])([H:61])[H:62])=[O:20])[H:63])([H:64])[C@:14]([O:15][H:58])([H:59])[C:13]1([H:56])[H:57].[N:24]([C:25]1:[C:26]([H:75]):[C:27]([H:76]):[N:28]([C@:29]2([H:77])[O:30][C@@:31]([C:32]([O:33][P:34](=[O:35])([O:36][H:78])[O:37][P:38](=[O:39])([O:40][H:79])[O:41][P:42](=[O:43])([O:44][H:80])[O:45][H:81])([H:82])[H:83])([H:84])[C@:46]([O:47][H:85])([H:86])[C@:48]2([O:49][H:87])[H:88]):[C:50](=[O:51]):[N:52]:1)([H:89])[H:90]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]([C@:6]1([H:53])[O:7][C@:8]([O:9][P:34]([O:33][C:32]([C@@:31]2([H:84])[O:30][C@:29]([N:28]3:[C:27]([H:76]):[C:26]([H:75]):[C:25]([N:24]([H:89])[H:90]):[N:52]:[C:50]:3=[O:51])([H:77])[C@@:48]([O:49][H:87])([H:88])[C@@:46]2([O:47][H:85])[H:86])([H:82])[H:83])(=[O:35])[O:36][H:78])([C:10](=[O:11])[O:12][H:55])[C:13]([H:56])([H:57])[C@@:14]([O:15][H:58])([H:59])[C@:16]1([N:17]([C:18]([C:19]([H:60])([H:61])[H:62])=[O:20])[H:63])[H:64])([C@@:21]([C:22]([H:65])([H:66])[H:67])([O:23][H:68])[H:69])[H:70])[H:71])([H:72])([H:73])[H:74].[H][O:37][P:38](=[O:39])([O:40][H:79])[O:41][P:42](=[O:43])([O:44][H:80])[O:45][H:81]