SMIRKS
[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[C:34]([C:33]([C:32]([C@:31]([N:30]([C:28]([C:27]([C:26]([C@:25]([N:2]([C:1]([H:122])([H:123])[H:124])[C:3](=[O:4])[C:5]1:[C:6]([H:84]):[C:7]([H:85]):[C:8]([N:9]([C:10]([C@@:11]2([H:86])[C:12]([H:87])([H:88])[C:13]([H:89])([H:90])[C:14]3:[N:15]([H:91]):[C:16](=[N:17][H:92]):[N:18]([H:93]):[C:19](=[O:20]):[C:21]:3[C:22]2([H:94])[H:95])([H:96])[H:97])[H:98]):[C:23]([H:99]):[C:24]:1[H:100])([C:49](=[O:50])[O:51][H:120])[H:121])([H:118])[H:119])([H:116])[H:117])=[O:29])[H:115])([C:46](=[O:47])[O:48][H:113])[H:114])([H:111])[H:112])([H:109])[H:110])=[O:35].[H][O:81][P:80](=[O:79])([O:82][H:141])[O:83][H:142]>>[H]O[C:34]([C:33]([C:32]([C@:31]([N:30]([C:28]([C:27]([C:26]([C@:25]([N:2]([C:1]([H:122])([H:123])[H:124])[C:3](=[O:4])[C:5]1:[C:6]([H:84]):[C:7]([H:85]):[C:8]([N:9]([C:10]([C@@:11]2([H:86])[C:12]([H:87])([H:88])[C:13]([H:89])([H:90])[C:14]3:[N:15]([H:91]):[C:16](=[N:17][H:92]):[N:18]([H:93]):[C:19](=[O:20]):[C:21]:3[C:22]2([H:94])[H:95])([H:96])[H:97])[H:98]):[C:23]([H:99]):[C:24]:1[H:100])([C:49](=[O:50])[O:51][H:120])[H:121])([H:118])[H:119])([H:116])[H:117])=[O:29])[H:115])([C:46](=[O:47])[O:48][H:113])[H:114])([H:111])[H:112])([H:109])[H:110])=[O:35].[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:81][P:80](=[O:79])([O:82][H:141])[O:83][H:142]
Derived Operators
EVODEX.1-F553 - Elemental Balance
| P | 2 |
| O | 6 |
| C | 5 |
| N | 4 |
| H | 6 |
EVODEX.1-M523 - Mass Difference
279.97638
EVODEX.1-E1374 - Reaction Operator E
[#6:47](-[#6@@:45])(=[#8:48])-[#7](-[#6@](-[#6](-[#6](-[#6](=[#8])-[#8]-[H])(-[H])-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H].[#15:87]-[#8:88]-[H]>>[#6:47](-[#6@@:45])(=[#8:48])-[#8]-[H].[#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])-[#8:88]-[#15:87])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H]
EVODEX.1-C801 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#8]-[H])-[#7](-[H])-[#6:14].[H]-[#8:72]>>[H]-[#8]-[#6:14].[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])-[#8:72]
EVODEX.1-N1012 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#8]-[H])-[#7](-[H])-[#6:14](-[#6:13])=[#8:15].[H]-[#8:72]-[#15:71]>>[H]-[#8]-[#6:14](-[#6:13])=[#8:15].[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])-[#8:72]-[#15:71]
EVODEX.1-Em802 - Reaction Operator Em
[#6]-[#7](-[H])-[#6:14](-[#6:13])=[#8:15].[H]-[#8:72]-[#15:71]>>[H]-[#8]-[#6:14](-[#6:13])=[#8:15].[#8]-[#15](=[#8])(-[#8])-[#8:72]-[#15:71]
EVODEX.1-Nm718 - Reaction Operator Nm
[#6]-[#7](-[H])-[#6:14](-[#6:13])=[#8:15].[H]-[#8:72]-[#15:71]>>[H]-[#8]-[#6:14](-[#6:13])=[#8:15].[#8]-[#15](=[#8])(-[#8])-[#8:72]-[#15:71]
Source Full Reactions
EVODEX.1-R7626
[C:1]([N:2]([C:3](=[O:4])[C:5]1:[C:6]([H:84]):[C:7]([H:85]):[C:8]([N:9]([C:10]([C@@:11]2([H:86])[C:12]([H:87])([H:88])[C:13]([H:89])([H:90])[C:14]3:[N:15]([H:91]):[C:16](=[N:17][H:92]):[N:18]([H:93]):[C:19](=[O:20]):[C:21]:3[C:22]2([H:94])[H:95])([H:96])[H:97])[H:98]):[C:23]([H:99]):[C:24]:1[H:100])[C@@:25]([C:26]([C:27]([C:28](=[O:29])[N:30]([C@@:31]([C:32]([C:33]([C:34](=[O:35])[N:36]([C@@:37]([C:38]([C:39]([C:40](=[O:41])[O:42][H:101])([H:102])[H:103])([H:104])[H:105])([C:43](=[O:44])[O:45][H:106])[H:107])[H:108])([H:109])[H:110])([H:111])[H:112])([C:46](=[O:47])[O:48][H:113])[H:114])[H:115])([H:116])[H:117])([H:118])[H:119])([C:49](=[O:50])[O:51][H:120])[H:121])([H:122])([H:123])[H:124].[N:52]([C:53]1:[N:54]:[C:55]([H:125]):[N:56]:[C:57]2:[C:58]:1:[N:59]:[C:60]([H:126]):[N:61]:2[C@:62]1([H:127])[O:63][C@@:64]([C:65]([O:66][P:67](=[O:68])([O:69][H:128])[O:70][P:71](=[O:72])([O:73][H:129])[O:74][H:130])([H:131])[H:132])([H:133])[C@:75]([O:76][H:134])([H:135])[C@:77]1([O:78][H:136])[H:137])([H:138])[H:139].[H][O:81][P:80](=[O:79])([O:82][H:141])[O:83][H:142]>>[C:1]([N:2]([C:3](=[O:4])[C:5]1:[C:6]([H:84]):[C:7]([H:85]):[C:8]([N:9]([C:10]([C@@:11]2([H:86])[C:12]([H:87])([H:88])[C:13]([H:89])([H:90])[C:14]3:[N:15]([H:91]):[C:16](=[N:17][H:92]):[N:18]([H:93]):[C:19](=[O:20]):[C:21]:3[C:22]2([H:94])[H:95])([H:96])[H:97])[H:98]):[C:23]([H:99]):[C:24]:1[H:100])[C@@:25]([C:26]([C:27]([C:28](=[O:29])[N:30]([C@@:31]([C:32]([C:33]([C:34](=[O:35])[O:73][H:129])([H:109])[H:110])([H:111])[H:112])([C:46](=[O:47])[O:48][H:113])[H:114])[H:115])([H:116])[H:117])([H:118])[H:119])([C:49](=[O:50])[O:51][H:120])[H:121])([H:122])([H:123])[H:124].[H][N:36]([C@@:37]([C:38]([C:39]([C:40](=[O:41])[O:42][H:101])([H:102])[H:103])([H:104])[H:105])([C:43](=[O:44])[O:45][H:106])[H:107])[H:108].[N:52]([C:53]1:[N:54]:[C:55]([H:125]):[N:56]:[C:57]2:[C:58]:1:[N:59]:[C:60]([H:126]):[N:61]:2[C@:62]1([H:127])[O:63][C@@:64]([C:65]([O:66][P:67](=[O:68])([O:69][H:128])[O:70][P:71](=[O:72])([O:74][H:130])[O:81][P:80](=[O:79])([O:82][H:141])[O:83][H:142])([H:131])[H:132])([H:133])[C@:75]([O:76][H:134])([H:135])[C@:77]1([O:78][H:136])[H:137])([H:138])[H:139]