SMIRKS
[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):N:C3:C(N([H])[H]):N:C([H]):N:C:3:2)O[C@]1([H])C([H])([H])OP(=O)(O[H])[O:67][P:68](=[O:69])([O:70][H:121])[O:71][P:72](=[O:73])([O:74][H:122])[O:75][H:123].[H]O[C:81](=[O:80])[C:83]([C:84](=[O:85])[O:86][H:134])([H:135])[H:136]>>[H][C:81](=[O:80])[C:83]([C:84](=[O:85])[O:86][H:134])([H:135])[H:136].[H][O:67][P:68](=[O:69])([O:70][H:121])[O:71][P:72](=[O:73])([O:74][H:122])[O:75][H:123]
Derived Operators
EVODEX.1-F217 - Elemental Balance
| P | -1 |
| O | -7 |
| C | -10 |
| N | -5 |
| H | -12 |
EVODEX.1-M132 - Mass Difference
-345.0475599999999
EVODEX.1-E926 - Reaction Operator E
[#6:53]-[#6:54](=[#8:55])-[#8]-[H].[#7](-[#6]1:[#7]:[#6](-[H]):[#7]:[#6]2:[#6]:1:[#7]:[#6](-[H]):[#7]:2-[#6@]1(-[H])-[#8]-[#6@@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:78]-[#15:79])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H]>>[#6:53]-[#6:54](=[#8:55])-[H].[#8:78](-[#15:79])-[H]
EVODEX.1-C230 - Reaction Operator C
[H]-[#8]-[#6:10].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:79]>>[H]-[#6:10].[H]-[#8:79]
EVODEX.1-N214 - Reaction Operator N
[H]-[#8]-[#6:10](-[#6:9])=[#8:11].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:79]-[#15:80]>>[H]-[#6:10](-[#6:9])=[#8:11].[H]-[#8:79]-[#15:80]
EVODEX.1-Em307 - Reaction Operator Em
[H]-[#8]-[#6:10](-[#6:9])=[#8:11].[#8]-[#15](=[#8])(-[#8])-[#8:79]-[#15:80]>>[H]-[#6:10](-[#6:9])=[#8:11].[H]-[#8:79]-[#15:80]
EVODEX.1-Nm300 - Reaction Operator Nm
[H]-[#8]-[#6:10](-[#6:9])=[#8:11].[#8]-[#15](=[#8])(-[#8])-[#8:79]-[#15:80]>>[H]-[#6:10](-[#6:9])=[#8:11].[H]-[#8:79]-[#15:80]
Source Full Reactions
EVODEX.1-R682
[HH].[H][C:48]1([H:113])[C:4]([C:2]([N:1]([H:115])[H:116])=[O:3])=[C:5]([H:87])[N:6]([C@:7]2([H:88])[O:8][C@@:9]([C:10]([O:11][P:12](=[O:13])([O:14][H:89])[O:15][P:16](=[O:17])([O:18][H:90])[O:19][C:20]([C@@:21]3([H:91])[O:22][C@:23]([N:24]4:[C:25]([H:92]):[N:26]:[C:27]5:[C:28]([N:29]([H:93])[H:94]):[N:30]:[C:31]([H:95]):[N:32]:[C:33]:4:5)([H:96])[C@@:34]([O:35][P:36](=[O:37])([O:38][H:97])[O:39][H:98])([H:99])[C@@:40]3([O:41][H:100])[H:101])([H:102])[H:103])([H:104])[H:105])([H:106])[C@:42]([O:43][H:107])([H:108])[C@:44]2([O:45][H:109])[H:110])[C:46]([H:111])=[C:47]1[H:112].[N:49]([C:50]1:[N:51]:[C:52]([H:117]):[N:53]:[C:54]2:[C:55]:1:[N:56]:[C:57]([H:118]):[N:58]:2[C@:59]1([H:119])[O:60][C@@:61]([C:62]([O:63][P:64](=[O:65])([O:66][H:120])[O:67][P:68](=[O:69])([O:70][H:121])[O:71][P:72](=[O:73])([O:74][H:122])[O:75][H:123])([H:124])[H:125])([H:126])[C@:76]([O:77][H:127])([H:128])[C@:78]1([O:79][H:129])[H:130])([H:131])[H:132].[O:80]=[C:81]([O:82][H:133])[C:83]([C:84](=[O:85])[O:86][H:134])([H:135])[H:136]>>[N:1]([C:2](=[O:3])[C:4]1:[C:5]([H:87]):[N+:6]([C@:7]2([H:88])[O:8][C@@:9]([C:10]([O:11][P:12](=[O:13])([O:14][H:89])[O:15][P:16](=[O:17])([O:18][H:90])[O:19][C:20]([C@@:21]3([H:91])[O:22][C@:23]([N:24]4:[C:25]([H:92]):[N:26]:[C:27]5:[C:28]([N:29]([H:93])[H:94]):[N:30]:[C:31]([H:95]):[N:32]:[C:33]:4:5)([H:96])[C@@:34]([O:35][P:36](=[O:37])([O:38][H:97])[O:39][H:98])([H:99])[C@@:40]3([O:41][H:100])[H:101])([H:102])[H:103])([H:104])[H:105])([H:106])[C@:42]([O:43][H:107])([H:108])[C@:44]2([O:45][H:109])[H:110]):[C:46]([H:111]):[C:47]([H:112]):[C:48]:1[H:113])([H:115])[H:116].[N:49]([C:50]1:[N:51]:[C:52]([H:117]):[N:53]:[C:54]2:[C:55]:1:[N:56]:[C:57]([H:118]):[N:58]:2[C@:59]1([H:119])[O:60][C@@:61]([C:62]([O:63][P:64](=[O:65])([O:66][H:120])[O:82][H:133])([H:124])[H:125])([H:126])[C@:76]([O:77][H:127])([H:128])[C@:78]1([O:79][H:129])[H:130])([H:131])[H:132].[H][C:81](=[O:80])[C:83]([C:84](=[O:85])[O:86][H:134])([H:135])[H:136].[H][O:67][P:68](=[O:69])([O:70][H:121])[O:71][P:72](=[O:73])([O:74][H:122])[O:75][H:123]