SMIRKS
[C:1]([O:2][C:3]1:[C:4]([H:91]):[C:5]([H:92]):[C:6]([H:93]):[C:7]([C:8](=[O:9])[O:10][H:94]):[C:11]:1[H:95])([H:96])([H:97])[H:98]>>[H][C:8]([C:7]1:[C:6]([H:93]):[C:5]([H:92]):[C:4]([H:91]):[C:3]([O:2][C:1]([H:96])([H:97])[H:98]):[C:11]:1[H:95])=[O:9].[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:10][H:94]
Derived Operators
EVODEX.1-F215 - Elemental Balance
| P | 1 |
| O | 6 |
| C | 10 |
| N | 5 |
| H | 14 |
EVODEX.1-M285 - Mass Difference
331.06832
EVODEX.1-E922 - Reaction Operator E
[#6:53]-[#6:54](=[#8:55])-[#8:56]-[H:121]>>[#6:53]-[#6:54](=[#8:55])-[H].[#8:56](-[#15](-[#8]-[#6](-[#6@@]1(-[H])-[#8]-[#6@](-[#7]2:[#6]3:[#7]:[#6](-[H]):[#7]:[#6](-[#7](-[H])-[H]):[#6]:3:[#7]:[#6]:2-[H])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[H])-[H])(-[H])-[H])(=[#8])-[#8]-[H])-[H:121]
EVODEX.1-C233 - Reaction Operator C
[#6:81]-[#8:82]>>[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])-[#8:82].[H]-[#6:81]
EVODEX.1-N217 - Reaction Operator N
[#8:80]=[#6:81](-[#8:82]-[H:136])-[#6:83]>>[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])-[#8:82]-[H:136].[H]-[#6:81](=[#8:80])-[#6:83]
EVODEX.1-Em308 - Reaction Operator Em
[#8:80]=[#6:81](-[#8:82])-[#6:83]>>[#8]-[#15](=[#8])(-[#8])-[#8:82].[H]-[#6:81](=[#8:80])-[#6:83]
EVODEX.1-Nm301 - Reaction Operator Nm
[#8:80]=[#6:81](-[#8:82])-[#6:83]>>[#8]-[#15](=[#8])(-[#8])-[#8:82].[H]-[#6:81](=[#8:80])-[#6:83]
Source Full Reactions
EVODEX.1-R674
[C:1]([O:2][C:3]1:[C:4]([H:91]):[C:5]([H:92]):[C:6]([H:93]):[C:7]([C:8](=[O:9])[O:10][H:94]):[C:11]:1[H:95])([H:96])([H:97])[H:98].[HH].[H][C:59]1([H:125])[C:15]([C:13]([N:12]([H:127])[H:128])=[O:14])=[C:16]([H:99])[N:17]([C@:18]2([H:100])[O:19][C@@:20]([C:21]([O:22][P:23](=[O:24])([O:25][H:101])[O:26][P:27](=[O:28])([O:29][H:102])[O:30][C:31]([C@@:32]3([H:103])[O:33][C@:34]([N:35]4:[C:36]([H:104]):[N:37]:[C:38]5:[C:39]([N:40]([H:105])[H:106]):[N:41]:[C:42]([H:107]):[N:43]:[C:44]:4:5)([H:108])[C@@:45]([O:46][P:47](=[O:48])([O:49][H:109])[O:50][H:110])([H:111])[C@@:51]3([O:52][H:112])[H:113])([H:114])[H:115])([H:116])[H:117])([H:118])[C@:53]([O:54][H:119])([H:120])[C@:55]2([O:56][H:121])[H:122])[C:57]([H:123])=[C:58]1[H:124].[N:60]([C:61]1:[N:62]:[C:63]([H:129]):[N:64]:[C:65]2:[C:66]:1:[N:67]:[C:68]([H:130]):[N:69]:2[C@:70]1([H:131])[O:71][C@@:72]([C:73]([O:74][P:75](=[O:76])([O:77][H:132])[O:78][P:79](=[O:80])([O:81][H:133])[O:82][P:83](=[O:84])([O:85][H:134])[O:86][H:135])([H:136])[H:137])([H:138])[C@:87]([O:88][H:139])([H:140])[C@:89]1([O:90][H:141])[H:142])([H:143])[H:144]>>[H][C:8]([C:7]1:[C:6]([H:93]):[C:5]([H:92]):[C:4]([H:91]):[C:3]([O:2][C:1]([H:96])([H:97])[H:98]):[C:11]:1[H:95])=[O:9].[N:12]([C:13](=[O:14])[C:15]1:[C:16]([H:99]):[N+:17]([C@:18]2([H:100])[O:19][C@@:20]([C:21]([O:22][P:23](=[O:24])([O:25][H:101])[O:26][P:27](=[O:28])([O:29][H:102])[O:30][C:31]([C@@:32]3([H:103])[O:33][C@:34]([N:35]4:[C:36]([H:104]):[N:37]:[C:38]5:[C:39]([N:40]([H:105])[H:106]):[N:41]:[C:42]([H:107]):[N:43]:[C:44]:4:5)([H:108])[C@@:45]([O:46][P:47](=[O:48])([O:49][H:109])[O:50][H:110])([H:111])[C@@:51]3([O:52][H:112])[H:113])([H:114])[H:115])([H:116])[H:117])([H:118])[C@:53]([O:54][H:119])([H:120])[C@:55]2([O:56][H:121])[H:122]):[C:57]([H:123]):[C:58]([H:124]):[C:59]:1[H:125])([H:127])[H:128].[O:10]([P:75]([O:74][C:73]([C@@:72]1([H:138])[O:71][C@:70]([N:69]2:[C:65]3:[N:64]:[C:63]([H:129]):[N:62]:[C:61]([N:60]([H:143])[H:144]):[C:66]:3:[N:67]:[C:68]:2[H:130])([H:131])[C@@:89]([O:90][H:141])([H:142])[C@@:87]1([O:88][H:139])[H:140])([H:136])[H:137])(=[O:76])[O:77][H:132])[H:94].[H][O:78][P:79](=[O:80])([O:81][H:133])[O:82][P:83](=[O:84])([O:85][H:134])[O:86][H:135]