SMIRKS
[H][N:47]([C:46]([C:45]([H:129])([H:130])[H:131])([C:48](=[O:49])[O:50][C:51]([C:52]([H:119])([H:120])[H:121])([C:53]([H:122])([H:123])[H:124])[C:54]([H:125])([H:126])[H:127])[H:128])[H:117].[N:55]([C:56]1:[N:57]:[C:58]([H:132]):[N:59]:[C:60]2:[C:61]:1:[N:62]:[C:63]([H:133]):[N:64]:2[C@:65]1([H:134])[O:66][C@@:67]([C:68]([O:69][P:70](=[O:71])([O:72][H:135])[O:73][P:74](=[O:75])([O:76][H:136])[O:77][P:78](=[O:79])([O:80][H:137])[O:81][H:138])([H:139])[H:140])([H:141])[C@:82]([O:83][H:142])([H:143])[C@:84]1([O:85][H:144])[H:145])([H:146])[H:147]>>[H]OC([H])([H])[C@@]1([H])O[C@]([H])(OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])[C@@]2([H])O[C@@]([H])(N3:C([H]):C([H]):C(=O):N([H]):C:3=O)[C@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(N([H])C(=O)C([H])([H])[H])[C@@]([H])(O[C@@]([H])(C(=O)[N:47]([C@@:46]([C:45]([H:129])([H:130])[H:131])([C:48](=[O:49])[O:50][C:51]([C:52]([H:119])([H:120])[H:121])([C:53]([H:122])([H:123])[H:124])[C:54]([H:125])([H:126])[H:127])[H:128])[H:117])C([H])([H])[H])[C@]1([H])O[H].[H]O[P:74]([O:73][P:70]([O:69][C:68]([C@@:67]1([H:141])[O:66][C@:65]([N:64]2:[C:60]3:[N:59]:[C:58]([H:132]):[N:57]:[C:56]([N:55]([H:146])[H:147]):[C:61]:3:[N:62]:[C:63]:2[H:133])([H:134])[C@@:84]([O:85][H:144])([H:145])[C@@:82]1([O:83][H:142])[H:143])([H:139])[H:140])(=[O:71])[O:72][H:135])(=[O:75])[O:76][H:136].[H][O:77][P:78](=[O:79])([O:80][H:137])[O:81][H:138]
Derived Operators
EVODEX.1-F574 - Elemental Balance
| P | 2 |
| O | 19 |
| C | 20 |
| N | 3 |
| H | 31 |
EVODEX.1-M542 - Mass Difference
679.10273
EVODEX.1-E1397 - Reaction Operator E
[#6:45]-[#6:46](-[#7:47](-[H:118])-[H])(-[#6:48])-[H:130].([#8:74]-[#15:75](=[#8:76])(-[#8:77])-[#8:78]-[#15:79].[#8:84]-[#6@@:83](-[#6@@:68])(-[H:145])-[#6@:85](-[#6@:66])(-[#8:86])-[H:147])>>[#6](-[#6](=[#8])-[#7](-[#6@@]1(-[H])-[#6@](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[#6@@]2(-[H])-[#8]-[#6@](-[#7]3:[#6](-[H]):[#6](-[H]):[#6](=[#8]):[#7](-[H]):[#6]:3=[#8])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@]-2(-[#8]-[H])-[H])(-[H])-[H])(-[H])-[#8]-[#6@@](-[#6](-[#8]-[H])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[#6@](-[#6](-[H])(-[H])-[H])(-[#6](=[#8])-[#7:47](-[#6@@:46](-[#6:45])(-[#6:48])-[H:130])-[H:118])-[H])-[H])-[H])(-[H])(-[H])-[H].([#8](-[#15:75](-[#8:74])(=[#8:76])-[#8:77])-[H].[#8:86]-[#6@:85](-[#6@:66])(-[H:147])-[#6@@:83](-[#6@@:68])(-[#8:84])-[H:145]).[#8:78](-[#15:79])-[H]
EVODEX.1-C1493 - Reaction Operator C
[H]-[#7:47]-[#6:46].([#15:74]-[#8:77].[#6@:82]-[#6@:84])>>[H]-[#8]-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[H])(-[H])-[#6@@]2(-[H])-[#8]-[#6@@](-[H])(-[#7]3:[#6](-[H]):[#6](-[H]):[#6](=[#8]):[#7](-[H]):[#6]:3=[#8])-[#6@](-[H])(-[#8]-[H])-[#6@]-2(-[H])-[#8]-[H])-[#6@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#8]-[#6@@](-[H])(-[#6](=[#8])-[#7:47]-[#6@@:46])-[#6](-[H])(-[H])-[H])-[#6@]-1(-[H])-[#8]-[H].([H]-[#8]-[#15:74].[#6@@:84]-[#6@@:82]).[H]-[#8:77]
EVODEX.1-N1910 - Reaction Operator N
[H]-[#7:47](-[#6:46](-[#6:45])(-[#6:48])-[H:128])-[H:117].([#8:73]-[#15:74](=[#8:75])(-[#8:76])-[#8:77]-[#15:78].[#8:83]-[#6@@:82](-[#6@@:67])(-[H:143])-[#6@:84](-[#6@:65])(-[#8:85])-[H:145])>>[H]-[#8]-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[H])(-[H])-[#6@@]2(-[H])-[#8]-[#6@@](-[H])(-[#7]3:[#6](-[H]):[#6](-[H]):[#6](=[#8]):[#7](-[H]):[#6]:3=[#8])-[#6@](-[H])(-[#8]-[H])-[#6@]-2(-[H])-[#8]-[H])-[#6@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#8]-[#6@@](-[H])(-[#6](=[#8])-[#7:47](-[#6@@:46](-[#6:45])(-[#6:48])-[H:128])-[H:117])-[#6](-[H])(-[H])-[H])-[#6@]-1(-[H])-[#8]-[H].([H]-[#8]-[#15:74](-[#8:73])(=[#8:75])-[#8:76].[#8:85]-[#6@:84](-[#6@:65])(-[H:145])-[#6@@:82](-[#6@@:67])(-[#8:83])-[H:143]).[H]-[#8:77]-[#15:78]
EVODEX.1-Em22 - Reaction Operator Em
[H]-[#7:47]-[#6:46].[#8:73]-[#15:74](=[#8:75])(-[#8:76])-[#8:77]-[#15:78]>>[#6]-[#6](=[#8])-[#7:47]-[#6:46].[H]-[#8]-[#15:74](-[#8:73])(=[#8:75])-[#8:76].[H]-[#8:77]-[#15:78]
EVODEX.1-Cm36 - Reaction Operator Cm
[H]-[#7:47].[#15:74]-[#8:77]>>[#6]-[#7:47].[#8]-[#15:74].[H]-[#8:77]
EVODEX.1-Nm22 - Reaction Operator Nm
[H]-[#7:47]-[#6:46].[#8:73]-[#15:74](=[#8:75])(-[#8:76])-[#8:77]-[#15:78]>>[#6]-[#6](=[#8])-[#7:47]-[#6:46].[H]-[#8]-[#15:74](-[#8:73])(=[#8:75])-[#8:76].[H]-[#8:77]-[#15:78]
Source Full Reactions
EVODEX.1-R7905
[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:86])[C@:6]([O:7][P:8](=[O:9])([O:10][H:87])[O:11][P:12](=[O:13])([O:14][H:88])[O:15][C:16]([C@@:17]2([H:89])[O:18][C@:19]([N:20]3:[C:21]([H:90]):[C:22]([H:91]):[C:23](=[O:24]):[N:25]([H:92]):[C:26]:3=[O:27])([H:93])[C@@:28]([O:29][H:94])([H:95])[C@@:30]2([O:31][H:96])[H:97])([H:98])[H:99])([H:100])[O:32][C@@:33]([C:34]([O:35][H:101])([H:102])[H:103])([H:104])[C@:36]([O:37][H:105])([H:106])[C@@:38]1([O:39][C@:40]([C:41]([H:107])([H:108])[H:109])([C:42](=[O:43])[O:44][H:110])[H:111])[H:112])[H:113])([H:114])([H:115])[H:116].[H][N:47]([C:46]([C:45]([H:129])([H:130])[H:131])([C:48](=[O:49])[O:50][C:51]([C:52]([H:119])([H:120])[H:121])([C:53]([H:122])([H:123])[H:124])[C:54]([H:125])([H:126])[H:127])[H:128])[H:117].[N:55]([C:56]1:[N:57]:[C:58]([H:132]):[N:59]:[C:60]2:[C:61]:1:[N:62]:[C:63]([H:133]):[N:64]:2[C@:65]1([H:134])[O:66][C@@:67]([C:68]([O:69][P:70](=[O:71])([O:72][H:135])[O:73][P:74](=[O:75])([O:76][H:136])[O:77][P:78](=[O:79])([O:80][H:137])[O:81][H:138])([H:139])[H:140])([H:141])[C@:82]([O:83][H:142])([H:143])[C@:84]1([O:85][H:144])[H:145])([H:146])[H:147]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:86])[C@:6]([O:7][P:8](=[O:9])([O:10][H:87])[O:11][P:12](=[O:13])([O:14][H:88])[O:15][C:16]([C@@:17]2([H:89])[O:18][C@:19]([N:20]3:[C:21]([H:90]):[C:22]([H:91]):[C:23](=[O:24]):[N:25]([H:92]):[C:26]:3=[O:27])([H:93])[C@@:28]([O:29][H:94])([H:95])[C@@:30]2([O:31][H:96])[H:97])([H:98])[H:99])([H:100])[O:32][C@@:33]([C:34]([O:35][H:101])([H:102])[H:103])([H:104])[C@:36]([O:37][H:105])([H:106])[C@@:38]1([O:39][C@:40]([C:41]([H:107])([H:108])[H:109])([C:42](=[O:43])[N:47]([C@@:46]([C:45]([H:129])([H:130])[H:131])([C:48](=[O:49])[O:50][C:51]([C:52]([H:119])([H:120])[H:121])([C:53]([H:122])([H:123])[H:124])[C:54]([H:125])([H:126])[H:127])[H:128])[H:117])[H:111])[H:112])[H:113])([H:114])([H:115])[H:116].[O:44]([P:74]([O:73][P:70]([O:69][C:68]([C@@:67]1([H:141])[O:66][C@:65]([N:64]2:[C:60]3:[N:59]:[C:58]([H:132]):[N:57]:[C:56]([N:55]([H:146])[H:147]):[C:61]:3:[N:62]:[C:63]:2[H:133])([H:134])[C@@:84]([O:85][H:144])([H:145])[C@@:82]1([O:83][H:142])[H:143])([H:139])[H:140])(=[O:71])[O:72][H:135])(=[O:75])[O:76][H:136])[H:110].[H][O:77][P:78](=[O:79])([O:80][H:137])[O:81][H:138]