SMIRKS
[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[C:27]([C:26]([C:25]([C@:24]([N:23]([C:21]([C:20]1:[C:19]([H:84]):[C:18]([H:83]):[C:17]([N:2]([C:1]([H:102])([H:103])[H:104])[C:3]([C:4]2:[N:5]:[C:6]3:[C:7]([N:8]([H:76])[H:77]):[N:9]([H:78]):[C:10](=[N:11][H:79]):[N:12]([H:80]):[C:13]3:[N:14]:[C:15]:2=[O:16])([H:81])[H:82]):[C:43]([H:101]):[C:42]:1[H:100])=[O:22])[H:99])([C:39](=[O:40])[O:41][H:97])[H:98])([H:95])[H:96])([H:93])[H:94])=[O:28].[H][O:73][P:72](=[O:71])([O:74][H:121])[O:75][H:122]>>[H]O[C:27]([C:26]([C:25]([C@:24]([N:23]([C:21]([C:20]1:[C:19]([H:84]):[C:18]([H:83]):[C:17]([N:2]([C:1]([H:102])([H:103])[H:104])[C:3]([C:4]2:[N:5]:[C:6]3:[C:7]([N:8]([H:76])[H:77]):[N:9]([H:78]):[C:10](=[N:11][H:79]):[N:12]([H:80]):[C:13]3:[N:14]:[C:15]:2=[O:16])([H:81])[H:82]):[C:43]([H:101]):[C:42]:1[H:100])=[O:22])[H:99])([C:39](=[O:40])[O:41][H:97])[H:98])([H:95])[H:96])([H:93])[H:94])=[O:28].[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:73][P:72](=[O:71])([O:74][H:121])[O:75][H:122]
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-R7641
[C:1]([N:2]([C:3]([C:4]1:[N:5]:[C:6]2:[C:7]([N:8]([H:76])[H:77]):[N:9]([H:78]):[C:10](=[N:11][H:79]):[N:12]([H:80]):[C:13]2:[N:14]:[C:15]:1=[O:16])([H:81])[H:82])[C:17]1:[C:18]([H:83]):[C:19]([H:84]):[C:20]([C:21](=[O:22])[N:23]([C@@:24]([C:25]([C:26]([C:27](=[O:28])[N:29]([C@@:30]([C:31]([C:32]([C:33](=[O:34])[O:35][H:85])([H:86])[H:87])([H:88])[H:89])([C:36](=[O:37])[O:38][H:90])[H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([C:39](=[O:40])[O:41][H:97])[H:98])[H:99]):[C:42]([H:100]):[C:43]:1[H:101])([H:102])([H:103])[H:104].[N:44]([C:45]1:[N:46]:[C:47]([H:105]):[N:48]:[C:49]2:[C:50]:1:[N:51]:[C:52]([H:106]):[N:53]:2[C@:54]1([H:107])[O:55][C@@:56]([C:57]([O:58][P:59](=[O:60])([O:61][H:108])[O:62][P:63](=[O:64])([O:65][H:109])[O:66][H:110])([H:111])[H:112])([H:113])[C@:67]([O:68][H:114])([H:115])[C@:69]1([O:70][H:116])[H:117])([H:118])[H:119].[H][O:73][P:72](=[O:71])([O:74][H:121])[O:75][H:122]>>[C:1]([N:2]([C:3]([C:4]1:[N:5]:[C:6]2:[C:7]([N:8]([H:76])[H:77]):[N:9]([H:78]):[C:10](=[N:11][H:79]):[N:12]([H:80]):[C:13]2:[N:14]:[C:15]:1=[O:16])([H:81])[H:82])[C:17]1:[C:18]([H:83]):[C:19]([H:84]):[C:20]([C:21](=[O:22])[N:23]([C@@:24]([C:25]([C:26]([C:27](=[O:28])[O:65][H:109])([H:93])[H:94])([H:95])[H:96])([C:39](=[O:40])[O:41][H:97])[H:98])[H:99]):[C:42]([H:100]):[C:43]:1[H:101])([H:102])([H:103])[H:104].[H][N:29]([C@@:30]([C:31]([C:32]([C:33](=[O:34])[O:35][H:85])([H:86])[H:87])([H:88])[H:89])([C:36](=[O:37])[O:38][H:90])[H:91])[H:92].[N:44]([C:45]1:[N:46]:[C:47]([H:105]):[N:48]:[C:49]2:[C:50]:1:[N:51]:[C:52]([H:106]):[N:53]:2[C@:54]1([H:107])[O:55][C@@:56]([C:57]([O:58][P:59](=[O:60])([O:61][H:108])[O:62][P:63](=[O:64])([O:66][H:110])[O:73][P:72](=[O:71])([O:74][H:121])[O:75][H:122])([H:111])[H:112])([H:113])[C@:67]([O:68][H:114])([H:115])[C@:69]1([O:70][H:116])[H:117])([H:118])[H:119]