SMIRKS
[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:42][P:43](=[O:44])([O:45][H:67])[O:46][H:68].[H]O[C:17]([C@@:10]([N:9]([H:85])[H:86])([C:11]([C:12]1:[C:13]([H:78]):[N:14]([H:79]):[C:15]([H:80]):[N:16]:1)([H:81])[H:82])[H:84])=[O:18]>>[H]OC(=O)[C@@]([H])(N([H])[C:17]([C@@:10]([N:9]([H:85])[H:86])([C:11]([C:12]1:[C:13]([H:78]):[N:14]([H:79]):[C:15]([H:80]):[N:16]:1)([H:81])[H:82])[H:84])=[O:18])C([H])(C([H])([H])[H])C([H])([H])[H].[H][O:42][P:43](=[O:44])([O:45][H:67])[O:46][H:68]
Derived Operators
EVODEX.1-F558 - Elemental Balance
| P | -2 |
| O | -8 |
| C | -5 |
| N | -4 |
| H | -4 |
EVODEX.1-M526 - Mass Difference
-309.95052
EVODEX.1-E1381 - Reaction Operator E
[#6:42](-[#6@:40])(=[#8:43])-[#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])-[#8:75]-[#15:76])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H]>>[#6:42](-[#6@:40])(=[#8:43])-[#7](-[#6@@](-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H].[#8:75](-[#15:76])-[H]
EVODEX.1-C827 - Reaction Operator C
[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])-[#8:42].[H]-[#8]-[#6:17]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:17])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H].[H]-[#8:42]
EVODEX.1-N1038 - Reaction Operator N
[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])-[#8:42]-[#15:43].[H]-[#8]-[#6:17](-[#6@@:10])=[#8:18]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:17](-[#6@@:10])=[#8:18])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H].[H]-[#8:42]-[#15:43]
EVODEX.1-Em23 - Reaction Operator Em
[H]-[#8]-[#6:42](-[#6:40])=[#8:43].[#8]-[#15](=[#8])(-[#8])-[#8:75]-[#15:76]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[H]-[#8:75]-[#15:76]
EVODEX.1-Nm23 - Reaction Operator Nm
[H]-[#8]-[#6:42](-[#6:40])=[#8:43].[#8]-[#15](=[#8])(-[#8])-[#8:75]-[#15:76]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[H]-[#8:75]-[#15:76]
Source Full Reactions
EVODEX.1-R7861
[H][N:5]([C@@:4]([C:2]([C:1]([H:59])([H:60])[H:61])([C:3]([H:51])([H:52])[H:53])[H:58])([C:6](=[O:7])[O:8][H:56])[H:57])[H:54].[N:20]([C:21]1:[N:22]:[C:23]([H:62]):[N:24]:[C:25]2:[C:26]:1:[N:27]:[C:28]([H:63]):[N:29]:2[C@:30]1([H:64])[O:31][C@@:32]([C:33]([O:34][P:35](=[O:36])([O:37][H:65])[O:38][P:39](=[O:40])([O:41][H:66])[O:42][P:43](=[O:44])([O:45][H:67])[O:46][H:68])([H:69])[H:70])([H:71])[C@:47]([O:48][H:72])([H:73])[C@:49]1([O:50][H:74])[H:75])([H:76])[H:77].[N:9]([C@@:10]([C:11]([C:12]1:[C:13]([H:78]):[N:14]([H:79]):[C:15]([H:80]):[N:16]:1)([H:81])[H:82])([C:17](=[O:18])[O:19][H:83])[H:84])([H:85])[H:86]>>[C:1]([C:2]([C:3]([H:51])([H:52])[H:53])([C@:4]([N:5]([C:17]([C@@:10]([N:9]([H:85])[H:86])([C:11]([C:12]1:[C:13]([H:78]):[N:14]([H:79]):[C:15]([H:80]):[N:16]:1)([H:81])[H:82])[H:84])=[O:18])[H:54])([C:6](=[O:7])[O:8][H:56])[H:57])[H:58])([H:59])([H:60])[H:61].[O:19]([P:39]([O:38][P:35]([O:34][C:33]([C@@:32]1([H:71])[O:31][C@:30]([N:29]2:[C:25]3:[N:24]:[C:23]([H:62]):[N:22]:[C:21]([N:20]([H:76])[H:77]):[C:26]:3:[N:27]:[C:28]:2[H:63])([H:64])[C@@:49]([O:50][H:74])([H:75])[C@@:47]1([O:48][H:72])[H:73])([H:69])[H:70])(=[O:36])[O:37][H:65])(=[O:40])[O:41][H:66])[H:83].[H][O:42][P:43](=[O:44])([O:45][H:67])[O:46][H:68]