SMIRKS
[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[C:29]([C:28]([C:27]([C@:24]([N:23]([C:21]([C:20]([C:19]([C@:18]([N:17]([C:15]([C:14]1:[C:13]([H:101]):[C:12]([H:100]):[C:11]([N:10]([C:9]([C@:8]2([H:129])[N:7]([H:99])[C:6]3([H:98])[C:4](=[O:5])[N:3]([H:97])[C:2](=[N:1][H:133])[N:49]([H:132])[C:48]3=[N:47][C:46]2([H:130])[H:131])([H:127])[H:128])[H:126]):[C:45]([H:125]):[C:44]:1[H:124])=[O:16])[H:123])([C:41](=[O:42])[O:43][H:121])[H:122])([H:119])[H:120])([H:117])[H:118])=[O:22])[H:116])([C:25](=[O:26])[H:102])[H:115])([H:113])[H:114])([H:111])[H:112])=[O:30].[H][O:79][P:78](=[O:77])([O:80][H:135])[O:81][H:136]>>[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:79][P:78](=[O:77])([O:80][H:135])[O:81][H:136].[H]O[C:29]([C:28]([C:27]([C@:24]([N:23]([C:21]([C:20]([C:19]([C@:18]([N:17]([C:15]([C:14]1:[C:13]([H:101]):[C:12]([H:100]):[C:11]([N:10]([C:9]([C@:8]2([H:129])[N:7]([H:99])[C:6]3([H:98])[C:4](=[O:5])[N:3]([H:97])[C:2](=[N:1][H:133])[N:49]([H:132])[C:48]3=[N:47][C:46]2([H:130])[H:131])([H:127])[H:128])[H:126]):[C:45]([H:125]):[C:44]:1[H:124])=[O:16])[H:123])([C:41](=[O:42])[O:43][H:121])[H:122])([H:119])[H:120])([H:117])[H:118])=[O:22])[H:116])([C:25](=[O:26])[H:102])[H:115])([H:113])[H:114])([H:111])[H:112])=[O:30]
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-R7620
[N:50]([C:51]1:[N:52]:[C:53]([H:82]):[N:54]:[C:55]2:[C:56]:1:[N:57]:[C:58]([H:83]):[N:59]:2[C@:60]1([H:84])[O:61][C@@:62]([C:63]([O:64][P:65](=[O:66])([O:67][H:85])[O:68][P:69](=[O:70])([O:71][H:86])[O:72][H:87])([H:88])[H:89])([H:90])[C@:73]([O:74][H:91])([H:92])[C@:75]1([O:76][H:93])[H:94])([H:95])[H:96].[N:1](=[C:2]1[N:3]([H:97])[C:4](=[O:5])[C:6]2([H:98])[N:7]([H:99])[C@:8]([C:9]([N:10]([C:11]3:[C:12]([H:100]):[C:13]([H:101]):[C:14]([C:15](=[O:16])[N:17]([C@@:18]([C:19]([C:20]([C:21](=[O:22])[N:23]([C@:24]([C:25](=[O:26])[H:102])([C:27]([C:28]([C:29](=[O:30])[N:31]([C@@:32]([C:33]([C:34]([C:35](=[O:36])[O:37][H:103])([H:104])[H:105])([H:106])[H:107])([C:38](=[O:39])[O:40][H:108])[H:109])[H:110])([H:111])[H:112])([H:113])[H:114])[H:115])[H:116])([H:117])[H:118])([H:119])[H:120])([C:41](=[O:42])[O:43][H:121])[H:122])[H:123]):[C:44]([H:124]):[C:45]:3[H:125])[H:126])([H:127])[H:128])([H:129])[C:46]([H:130])([H:131])[N:47]=[C:48]2[N:49]1[H:132])[H:133].[H][O:79][P:78](=[O:77])([O:80][H:135])[O:81][H:136]>>[H][N:31]([C@@:32]([C:33]([C:34]([C:35](=[O:36])[O:37][H:103])([H:104])[H:105])([H:106])[H:107])([C:38](=[O:39])[O:40][H:108])[H:109])[H:110].[N:50]([C:51]1:[N:52]:[C:53]([H:82]):[N:54]:[C:55]2:[C:56]:1:[N:57]:[C:58]([H:83]):[N:59]:2[C@:60]1([H:84])[O:61][C@@:62]([C:63]([O:64][P:65](=[O:66])([O:67][H:85])[O:68][P:69](=[O:70])([O:72][H:87])[O:79][P:78](=[O:77])([O:80][H:135])[O:81][H:136])([H:88])[H:89])([H:90])[C@:73]([O:74][H:91])([H:92])[C@:75]1([O:76][H:93])[H:94])([H:95])[H:96].[N:1](=[C:2]1[N:3]([H:97])[C:4](=[O:5])[C:6]2([H:98])[N:7]([H:99])[C@:8]([C:9]([N:10]([C:11]3:[C:12]([H:100]):[C:13]([H:101]):[C:14]([C:15](=[O:16])[N:17]([C@@:18]([C:19]([C:20]([C:21](=[O:22])[N:23]([C@:24]([C:25](=[O:26])[H:102])([C:27]([C:28]([C:29](=[O:30])[O:71][H:86])([H:111])[H:112])([H:113])[H:114])[H:115])[H:116])([H:117])[H:118])([H:119])[H:120])([C:41](=[O:42])[O:43][H:121])[H:122])[H:123]):[C:44]([H:124]):[C:45]:3[H:125])[H:126])([H:127])[H:128])([H:129])[C:46]([H:130])([H:131])[N:47]=[C:48]2[N:49]1[H:132])[H:133]