SMIRKS
[H][N:49]([C@@:48]([C@@:46]([C:45]([H:121])([H:122])[H:123])([O:47][H:115])[H:120])([C:50](=[O:51])[O:52][H:118])[H:119])[H:116].[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:75][P:76](=[O:77])([O:78][H:129])[O:79][H:130]>>[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:121])([H:122])[H:123])([O:47][H:115])[H:120])([C:50](=[O:51])[O:52][H:118])[H:119])[H:116])C([H])([H])[H])[C@]1([H])O[H].[H][O:75][P:76](=[O:77])([O:78][H:129])[O:79][H:130]
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-C1159 - Reaction Operator C
[H]-[#7:49].[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])-[#8:75]>>[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])-[#7:49])-[#6](-[H])(-[H])-[H])-[#6@]-1(-[H])-[#8]-[H].[H]-[#8:75]
EVODEX.1-N1434 - Reaction Operator N
[H]-[#7:49](-[#6@@:48])-[H:116].[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])-[#8:75]-[#15:76]>>[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])-[#7:49](-[#6@@:48])-[H:116])-[#6](-[H])(-[H])-[H])-[#6@]-1(-[H])-[#8]-[H].[H]-[#8:75]-[#15:76]
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-R7900
[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:121])([H:122])[H:123])([O:47][H:115])[H:120])([C:50](=[O:51])[O:52][H:118])[H:119])[H:116].[N:53]([C:54]1:[N:55]:[C:56]([H:124]):[N:57]:[C:58]2:[C:59]:1:[N:60]:[C:61]([H:125]):[N:62]:2[C@:63]1([H:126])[O:64][C@@:65]([C:66]([O:67][P:68](=[O:69])([O:70][H:127])[O:71][P:72](=[O:73])([O:74][H:128])[O:75][P:76](=[O:77])([O:78][H:129])[O:79][H:130])([H:131])[H:132])([H:133])[C@:80]([O:81][H:134])([H:135])[C@:82]1([O:83][H:136])[H:137])([H:138])[H:139]>>[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:121])([H:122])[H:123])([O:47][H:115])[H:120])([C:50](=[O:51])[O:52][H:118])[H:119])[H:116])[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:133])[O:64][C@:63]([N:62]2:[C:58]3:[N:57]:[C:56]([H:124]):[N:55]:[C:54]([N:53]([H:138])[H:139]):[C:59]:3:[N:60]:[C:61]:2[H:125])([H:126])[C@@:82]([O:83][H:136])([H:137])[C@@:80]1([O:81][H:134])[H:135])([H:131])[H:132])(=[O:69])[O:70][H:127])(=[O:73])[O:74][H:128])[H:108].[H][O:75][P:76](=[O:77])([O:78][H:129])[O:79][H:130]