SMIRKS
[H]O[C:4]([C:3]([C:2]([C:1]([H:91])([H:92])[H:93])([H:89])[H:90])([H:87])[H:88])=[O:5].[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:73][P:74](=[O:75])([O:76][H:98])[O:77][P:78](=[O:79])([O:80][H:99])[O:81][H:100]>>[H][C:4]([C:3]([C:2]([C:1]([H:91])([H:92])[H:93])([H:89])[H:90])([H:87])[H:88])=[O:5].[H][O:73][P:74](=[O:75])([O:76][H:98])[O:77][P:78](=[O:79])([O:80][H:99])[O:81][H:100]
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-R665
[C:1]([C:2]([C:3]([C:4](=[O:5])[O:6][H:86])([H:87])[H:88])([H:89])[H:90])([H:91])([H:92])[H:93].[HH].[N:55]([C:56]1:[N:57]:[C:58]([H:94]):[N:59]:[C:60]2:[C:61]:1:[N:62]:[C:63]([H:95]):[N:64]:2[C@:65]1([H:96])[O:66][C@@:67]([C:68]([O:69][P:70](=[O:71])([O:72][H:97])[O:73][P:74](=[O:75])([O:76][H:98])[O:77][P:78](=[O:79])([O:80][H:99])[O:81][H:100])([H:101])[H:102])([H:103])[C@:82]([O:83][H:104])([H:105])[C@:84]1([O:85][H:106])[H:107])([H:108])[H:109].[H][C:54]1([H:136])[C:10]([C:8]([N:7]([H:138])[H:139])=[O:9])=[C:11]([H:110])[N:12]([C@:13]2([H:111])[O:14][C@@:15]([C:16]([O:17][P:18](=[O:19])([O:20][H:112])[O:21][P:22](=[O:23])([O:24][H:113])[O:25][C:26]([C@@:27]3([H:114])[O:28][C@:29]([N:30]4:[C:31]([H:115]):[N:32]:[C:33]5:[C:34]([N:35]([H:116])[H:117]):[N:36]:[C:37]([H:118]):[N:38]:[C:39]:4:5)([H:119])[C@@:40]([O:41][P:42](=[O:43])([O:44][H:120])[O:45][H:121])([H:122])[C@@:46]3([O:47][H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[C@:48]([O:49][H:130])([H:131])[C@:50]2([O:51][H:132])[H:133])[C:52]([H:134])=[C:53]1[H:135]>>[H][C:4]([C:3]([C:2]([C:1]([H:91])([H:92])[H:93])([H:89])[H:90])([H:87])[H:88])=[O:5].[N:7]([C:8](=[O:9])[C:10]1:[C:11]([H:110]):[N+:12]([C@:13]2([H:111])[O:14][C@@:15]([C:16]([O:17][P:18](=[O:19])([O:20][H:112])[O:21][P:22](=[O:23])([O:24][H:113])[O:25][C:26]([C@@:27]3([H:114])[O:28][C@:29]([N:30]4:[C:31]([H:115]):[N:32]:[C:33]5:[C:34]([N:35]([H:116])[H:117]):[N:36]:[C:37]([H:118]):[N:38]:[C:39]:4:5)([H:119])[C@@:40]([O:41][P:42](=[O:43])([O:44][H:120])[O:45][H:121])([H:122])[C@@:46]3([O:47][H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[C@:48]([O:49][H:130])([H:131])[C@:50]2([O:51][H:132])[H:133]):[C:52]([H:134]):[C:53]([H:135]):[C:54]:1[H:136])([H:138])[H:139].[O:6]([P:70]([O:69][C:68]([C@@:67]1([H:103])[O:66][C@:65]([N:64]2:[C:60]3:[N:59]:[C:58]([H:94]):[N:57]:[C:56]([N:55]([H:108])[H:109]):[C:61]:3:[N:62]:[C:63]:2[H:95])([H:96])[C@@:84]([O:85][H:106])([H:107])[C@@:82]1([O:83][H:104])[H:105])([H:101])[H:102])(=[O:71])[O:72][H:97])[H:86].[H][O:73][P:74](=[O:75])([O:76][H:98])[O:77][P:78](=[O:79])([O:80][H:99])[O:81][H:100]