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].[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])OP(=O)(O[H])[O:77][P:78](=[O:79])([O:80][H:137])[O:81][H:138]>>[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:77][P:78](=[O:79])([O:80][H:137])[O:81][H:138]
Derived Operators
EVODEX.1-F577 - Elemental Balance
| O | 9 |
| C | 10 |
| N | -2 |
| H | 16 |
EVODEX.1-M544 - Mass Difference
252.07318
EVODEX.1-E1401 - Reaction Operator E
[#6:45]-[#6:46](-[#7:47](-[H:118])-[H])(-[#6:48])-[H:130].[#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]-[#15](=[#8])(-[#8]-[H])-[#8:78]-[#15:79])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H]>>[#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].[#8:78](-[#15:79])-[H]
EVODEX.1-C1036 - Reaction Operator C
[H]-[#7:47]-[#6:46].[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]-[#15](=[#8])(-[#8]-[H])-[#8:78]>>[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]-[#8:78]
EVODEX.1-N1290 - Reaction Operator N
[H]-[#7:47](-[#6:46](-[#6:45])(-[#6:48])-[H:130])-[H:118].[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]-[#15](=[#8])(-[#8]-[H])-[#8:78]-[#15:79]>>[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:130])-[H:118])-[#6](-[H])(-[H])-[H])-[#6@]-1(-[H])-[#8]-[H].[H]-[#8:78]-[#15:79]
EVODEX.1-Em27 - Reaction Operator Em
[H]-[#7:1]-[#6:2].[#8]-[#15](=[#8])(-[#8])-[#8:43]-[#15:44]>>[#6]-[#6](=[#8])-[#7:1]-[#6:2].[H]-[#8:43]-[#15:44]
EVODEX.1-Nm27 - Reaction Operator Nm
[H]-[#7:1]-[#6:2].[#8]-[#15](=[#8])(-[#8])-[#8:43]-[#15:44]>>[#6]-[#6](=[#8])-[#7:1]-[#6:2].[H]-[#8:43]-[#15:44]
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]