SMIRKS
[H]OP(=O)(O[H])OP(=O)(O[H])O[P:64]([O:63][C:62]([C@@:61]1([H:125])[O:60][C@:59]([N:58]2:[C:54]3:[N:53]:[C:52]([H:116]):[N:51]:[C:50]([N:49]([H:130])[H:131]):[C:55]:3:[N:56]:[C:57]:2[H:117])([H:118])[C@@:78]([O:79][H:128])([H:129])[C@@:76]1([O:77][H:126])[H:127])([H:123])[H:124])(=[O:65])[O:66][H:119].[O:80]=[C:81]([O:82][H:132])[C:83]([C:84]([O:85][H:133])([H:134])[H:135])([H:136])[H:137]>>[N:49]([C:50]1:[N:51]:[C:52]([H:116]):[N:53]:[C:54]2:[C:55]:1:[N:56]:[C:57]([H:117]):[N:58]:2[C@:59]1([H:118])[O:60][C@@:61]([C:62]([O:63][P:64](=[O:65])([O:66][H:119])[O:82][H:132])([H:123])[H:124])([H:125])[C@:76]([O:77][H:126])([H:127])[C@:78]1([O:79][H:128])[H:129])([H:130])[H:131].[H][C:81](=[O:80])[C:83]([C:84]([O:85][H:133])([H:134])[H:135])([H:136])[H:137]
Derived Operators
EVODEX.1-F216 - Elemental Balance
| P | -2 |
| O | -7 |
| H | -2 |
EVODEX.1-M131 - Mass Difference
-175.92756
EVODEX.1-E924 - Reaction Operator E
[#8:63]-[#15:64](=[#8:65])(-[#8:66])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#8:80]=[#6:81](-[#8:82]-[H:136])-[#6:83]>>[#8:63]-[#15:64](=[#8:65])(-[#8:66])-[#8:82]-[H:136].[#8:80]=[#6:81](-[#6:83])-[H]
EVODEX.1-C231 - Reaction Operator C
([H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:64].[#6@@:78]-[#6@@:76]).[#6:81]-[#8:82]>>([#15:64]-[#8:82].[#6@:76]-[#6@:78]).[H]-[#6:81]
EVODEX.1-N215 - Reaction Operator N
([H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:64](-[#8:63])(=[#8:65])-[#8:66].[#8:79]-[#6@:78](-[#6@:59])(-[H:135])-[#6@@:76](-[#6@@:61])(-[#8:77])-[H:133]).[#8:80]=[#6:81](-[#8:82]-[H:138])-[#6:83]>>([#8:63]-[#15:64](=[#8:65])(-[#8:66])-[#8:82]-[H:138].[#8:77]-[#6@@:76](-[#6@@:61])(-[H:133])-[#6@:78](-[#6@:59])(-[#8:79])-[H:135]).[H]-[#6:81](=[#8:80])-[#6:83]
EVODEX.1-Em81 - Reaction Operator Em
[#6:53]-[#6:54](=[#8:55])-[#8:56].[#15]-[#8]-[#15:75](-[#8:74])(=[#8:76])-[#8:77]>>[H]-[#6:54](-[#6:53])=[#8:55].[#8:56]-[#15:75](-[#8:74])(=[#8:76])-[#8:77]
EVODEX.1-Nm105 - Reaction Operator Nm
[#6:53]-[#6:54](=[#8:55])-[#8:56].[#15]-[#8]-[#15:75](-[#8:74])(=[#8:76])-[#8:77]>>[H]-[#6:54](-[#6:53])=[#8:55].[#8:56]-[#15:75](-[#8:74])(=[#8:76])-[#8:77]
Source Full Reactions
EVODEX.1-R678
[HH].[H][C:48]1([H:112])[C:4]([C:2]([N:1]([H:114])[H:115])=[O:3])=[C:5]([H:86])[N:6]([C@:7]2([H:87])[O:8][C@@:9]([C:10]([O:11][P:12](=[O:13])([O:14][H:88])[O:15][P:16](=[O:17])([O:18][H:89])[O:19][C:20]([C@@:21]3([H:90])[O:22][C@:23]([N:24]4:[C:25]([H:91]):[N:26]:[C:27]5:[C:28]([N:29]([H:92])[H:93]):[N:30]:[C:31]([H:94]):[N:32]:[C:33]:4:5)([H:95])[C@@:34]([O:35][P:36](=[O:37])([O:38][H:96])[O:39][H:97])([H:98])[C@@:40]3([O:41][H:99])[H:100])([H:101])[H:102])([H:103])[H:104])([H:105])[C@:42]([O:43][H:106])([H:107])[C@:44]2([O:45][H:108])[H:109])[C:46]([H:110])=[C:47]1[H:111].[N:49]([C:50]1:[N:51]:[C:52]([H:116]):[N:53]:[C:54]2:[C:55]:1:[N:56]:[C:57]([H:117]):[N:58]:2[C@:59]1([H:118])[O:60][C@@:61]([C:62]([O:63][P:64](=[O:65])([O:66][H:119])[O:67][P:68](=[O:69])([O:70][H:120])[O:71][P:72](=[O:73])([O:74][H:121])[O:75][H:122])([H:123])[H:124])([H:125])[C@:76]([O:77][H:126])([H:127])[C@:78]1([O:79][H:128])[H:129])([H:130])[H:131].[O:80]=[C:81]([O:82][H:132])[C:83]([C:84]([O:85][H:133])([H:134])[H:135])([H:136])[H:137]>>[N:1]([C:2](=[O:3])[C:4]1:[C:5]([H:86]):[N+:6]([C@:7]2([H:87])[O:8][C@@:9]([C:10]([O:11][P:12](=[O:13])([O:14][H:88])[O:15][P:16](=[O:17])([O:18][H:89])[O:19][C:20]([C@@:21]3([H:90])[O:22][C@:23]([N:24]4:[C:25]([H:91]):[N:26]:[C:27]5:[C:28]([N:29]([H:92])[H:93]):[N:30]:[C:31]([H:94]):[N:32]:[C:33]:4:5)([H:95])[C@@:34]([O:35][P:36](=[O:37])([O:38][H:96])[O:39][H:97])([H:98])[C@@:40]3([O:41][H:99])[H:100])([H:101])[H:102])([H:103])[H:104])([H:105])[C@:42]([O:43][H:106])([H:107])[C@:44]2([O:45][H:108])[H:109]):[C:46]([H:110]):[C:47]([H:111]):[C:48]:1[H:112])([H:114])[H:115].[N:49]([C:50]1:[N:51]:[C:52]([H:116]):[N:53]:[C:54]2:[C:55]:1:[N:56]:[C:57]([H:117]):[N:58]:2[C@:59]1([H:118])[O:60][C@@:61]([C:62]([O:63][P:64](=[O:65])([O:66][H:119])[O:82][H:132])([H:123])[H:124])([H:125])[C@:76]([O:77][H:126])([H:127])[C@:78]1([O:79][H:128])[H:129])([H:130])[H:131].[H][C:81](=[O:80])[C:83]([C:84]([O:85][H:133])([H:134])[H:135])([H:136])[H:137].[H][O:67][P:68](=[O:69])([O:70][H:120])[O:71][P:72](=[O:73])([O:74][H:121])[O:75][H:122]