SMIRKS
[H][N:49]([C@@:48]([C:46]([C:45]([H:123])([H:124])[H:125])([C:47]([H:115])([H:116])[H:117])[H:122])([C:50](=[O:51])[O:52][H:120])[H:121])[H:118].[N:53]([C:54]1:[N:55]:[C:56]([H:126]):[N:57]:[C:58]2:[C:59]:1:[N:60]:[C:61]([H:127]):[N:62]:2[C@:63]1([H:128])[O:64][C@@:65]([C:66]([O:67][P:68](=[O:69])([O:70][H:129])[O:71][P:72](=[O:73])([O:74][H:130])[O:75][P:76](=[O:77])([O:78][H:131])[O:79][H:132])([H:133])[H:134])([H:135])[C@:80]([O:81][H:136])([H:137])[C@:82]1([O:83][H:138])[H:139])([H:140])[H:141]>>[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:49]([C@@:48]([C:46]([C:45]([H:123])([H:124])[H:125])([C:47]([H:115])([H:116])[H:117])[H:122])([C:50](=[O:51])[O:52][H:120])[H:121])[H:118])C([H])([H])[H])[C@]1([H])O[H].[H]O[P:72]([O:71][P:68]([O:67][C:66]([C@@:65]1([H:135])[O:64][C@:63]([N:62]2:[C:58]3:[N:57]:[C:56]([H:126]):[N:55]:[C:54]([N:53]([H:140])[H:141]):[C:59]:3:[N:60]:[C:61]:2[H:127])([H:128])[C@@:82]([O:83][H:138])([H:139])[C@@:80]1([O:81][H:136])[H:137])([H:133])[H:134])(=[O:69])[O:70][H:129])(=[O:73])[O:74][H:130].[H][O:75][P:76](=[O:77])([O:78][H:131])[O:79][H:132]
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-C942 - Reaction Operator C
[H]-[#7:50].([#15:73]-[#8:76].[#6@:81]-[#6@:83])>>[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])-[#7:50])-[#6](-[H])(-[H])-[H])-[#6@]-1(-[H])-[#8]-[H].([H]-[#8]-[#15:73].[#6@@:83]-[#6@@:81]).[H]-[#8:76]
EVODEX.1-N1179 - Reaction Operator N
[H]-[#7:50](-[#6@@:49])-[H:119].([#8:72]-[#15:73](=[#8:74])(-[#8:75])-[#8:76]-[#15:77].[#8:82]-[#6@@:81](-[#6@@:66])(-[H:140])-[#6@:83](-[#6@:64])(-[#8:84])-[H:142])>>[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])-[#7:50](-[#6@@:49])-[H:119])-[#6](-[H])(-[H])-[H])-[#6@]-1(-[H])-[#8]-[H].([H]-[#8]-[#15:73](-[#8:72])(=[#8:74])-[#8:75].[#8:84]-[#6@:83](-[#6@:64])(-[H:142])-[#6@@:81](-[#6@@:66])(-[#8:82])-[H:140]).[H]-[#8:76]-[#15:77]
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-R7901
[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:84])[C@:6]([O:7][P:8](=[O:9])([O:10][H:85])[O:11][P:12](=[O:13])([O:14][H:86])[O:15][C:16]([C@@:17]2([H:87])[O:18][C@:19]([N:20]3:[C:21]([H:88]):[C:22]([H:89]):[C:23](=[O:24]):[N:25]([H:90]):[C:26]:3=[O:27])([H:91])[C@@:28]([O:29][H:92])([H:93])[C@@:30]2([O:31][H:94])[H:95])([H:96])[H:97])([H:98])[O:32][C@@:33]([C:34]([O:35][H:99])([H:100])[H:101])([H:102])[C@:36]([O:37][H:103])([H:104])[C@@:38]1([O:39][C@:40]([C:41]([H:105])([H:106])[H:107])([C:42](=[O:43])[O:44][H:108])[H:109])[H:110])[H:111])([H:112])([H:113])[H:114].[H][N:49]([C@@:48]([C:46]([C:45]([H:123])([H:124])[H:125])([C:47]([H:115])([H:116])[H:117])[H:122])([C:50](=[O:51])[O:52][H:120])[H:121])[H:118].[N:53]([C:54]1:[N:55]:[C:56]([H:126]):[N:57]:[C:58]2:[C:59]:1:[N:60]:[C:61]([H:127]):[N:62]:2[C@:63]1([H:128])[O:64][C@@:65]([C:66]([O:67][P:68](=[O:69])([O:70][H:129])[O:71][P:72](=[O:73])([O:74][H:130])[O:75][P:76](=[O:77])([O:78][H:131])[O:79][H:132])([H:133])[H:134])([H:135])[C@:80]([O:81][H:136])([H:137])[C@:82]1([O:83][H:138])[H:139])([H:140])[H:141]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:84])[C@:6]([O:7][P:8](=[O:9])([O:10][H:85])[O:11][P:12](=[O:13])([O:14][H:86])[O:15][C:16]([C@@:17]2([H:87])[O:18][C@:19]([N:20]3:[C:21]([H:88]):[C:22]([H:89]):[C:23](=[O:24]):[N:25]([H:90]):[C:26]:3=[O:27])([H:91])[C@@:28]([O:29][H:92])([H:93])[C@@:30]2([O:31][H:94])[H:95])([H:96])[H:97])([H:98])[O:32][C@@:33]([C:34]([O:35][H:99])([H:100])[H:101])([H:102])[C@:36]([O:37][H:103])([H:104])[C@@:38]1([O:39][C@:40]([C:41]([H:105])([H:106])[H:107])([C:42](=[O:43])[N:49]([C@@:48]([C:46]([C:45]([H:123])([H:124])[H:125])([C:47]([H:115])([H:116])[H:117])[H:122])([C:50](=[O:51])[O:52][H:120])[H:121])[H:118])[H:109])[H:110])[H:111])([H:112])([H:113])[H:114].[O:44]([P:72]([O:71][P:68]([O:67][C:66]([C@@:65]1([H:135])[O:64][C@:63]([N:62]2:[C:58]3:[N:57]:[C:56]([H:126]):[N:55]:[C:54]([N:53]([H:140])[H:141]):[C:59]:3:[N:60]:[C:61]:2[H:127])([H:128])[C@@:82]([O:83][H:138])([H:139])[C@@:80]1([O:81][H:136])[H:137])([H:133])[H:134])(=[O:69])[O:70][H:129])(=[O:73])[O:74][H:130])[H:108].[H][O:75][P:76](=[O:77])([O:78][H:131])[O:79][H:132]