SMIRKS
[C:1]([C:2]([C:3]([H:46])([H:47])[H:48])([C@:4]([N:5]([H:49])[H:50])([C:6](=[O:7])[O:8][H:51])[H:52])[H:53])([H:54])([H:55])[H:56]>>[H]OC(=O)[C@@]([H])(N([H])[C:6]([C@:4]([C:2]([C:1]([H:54])([H:55])[H:56])([C:3]([H:46])([H:47])[H:48])[H:53])([N:5]([H:49])[H:50])[H:52])=[O:7])C([H])([H])[H].[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:8][H:51]
Derived Operators
EVODEX.1-F547 - Elemental Balance
| P | 2 |
| O | 11 |
| C | 13 |
| N | 6 |
| H | 20 |
EVODEX.1-M517 - Mass Difference
498.0667
EVODEX.1-E1368 - Reaction Operator E
[#6:42](-[#6@:40])(=[#8:43])-[#8:44]-[H:108]>>[#6:42](-[#6@:40])(=[#8:43])-[#7](-[#6@@](-[#6](-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H].[#8:44](-[#15](-[#8]-[#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])(=[#8])-[#8]-[H])-[H:108]
EVODEX.1-C1143 - Reaction Operator C
[#6:6]-[#8:8]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:6])-[#6](-[H])(-[H])-[H].[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])-[#8:8]
EVODEX.1-N1418 - Reaction Operator N
[#6:6](-[#6@:4])(=[#8:7])-[#8:8]-[H:51]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:6](-[#6@:4])=[#8:7])-[#6](-[H])(-[H])-[H].[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])-[#8:8]-[H:51]
EVODEX.1-Em21 - Reaction Operator Em
[#6:40]-[#6:42](=[#8:43])-[#8:44]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[#8]-[#15](=[#8])(-[#8])-[#8:44]
EVODEX.1-Nm21 - Reaction Operator Nm
[#6:40]-[#6:42](=[#8:43])-[#8:44]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[#8]-[#15](=[#8])(-[#8])-[#8:44]
Source Full Reactions
EVODEX.1-R7844
[C:1]([C:2]([C:3]([H:46])([H:47])[H:48])([C@:4]([N:5]([H:49])[H:50])([C:6](=[O:7])[O:8][H:51])[H:52])[H:53])([H:54])([H:55])[H:56].[H][N:11]([C@@:10]([C:9]([H:61])([H:62])[H:63])([C:12](=[O:13])[O:14][H:59])[H:60])[H:57].[N:15]([C:16]1:[N:17]:[C:18]([H:64]):[N:19]:[C:20]2:[C:21]:1:[N:22]:[C:23]([H:65]):[N:24]:2[C@:25]1([H:66])[O:26][C@@:27]([C:28]([O:29][P:30](=[O:31])([O:32][H:67])[O:33][P:34](=[O:35])([O:36][H:68])[O:37][P:38](=[O:39])([O:40][H:69])[O:41][H:70])([H:71])[H:72])([H:73])[C@:42]([O:43][H:74])([H:75])[C@:44]1([O:45][H:76])[H:77])([H:78])[H:79]>>[C:1]([C:2]([C:3]([H:46])([H:47])[H:48])([C@:4]([N:5]([H:49])[H:50])([C:6](=[O:7])[N:11]([C@@:10]([C:9]([H:61])([H:62])[H:63])([C:12](=[O:13])[O:14][H:59])[H:60])[H:57])[H:52])[H:53])([H:54])([H:55])[H:56].[H][O:37][P:38](=[O:39])([O:40][H:69])[O:41][H:70].[O:8]([P:34]([O:33][P:30]([O:29][C:28]([C@@:27]1([H:73])[O:26][C@:25]([N:24]2:[C:20]3:[N:19]:[C:18]([H:64]):[N:17]:[C:16]([N:15]([H:78])[H:79]):[C:21]:3:[N:22]:[C:23]:2[H:65])([H:66])[C@@:44]([O:45][H:76])([H:77])[C@@:42]1([O:43][H:74])[H:75])([H:71])[H:72])(=[O:31])[O:32][H:67])(=[O:35])[O:36][H:68])[H:51]