SMIRKS
[N:9]([C:10]([C:11]([C:12](=[O:13])[O:14][H:71])([H:72])[H:73])([H:74])[H:75])([H:76])[H:77]>>[H]OC(=O)[C@@]([H])(N([H])[C:12]([C:11]([C:10]([N:9]([H:76])[H:77])([H:74])[H:75])([H:72])[H:73])=[O:13])[C@]([H])(O[H])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:14][H:71]
Derived Operators
EVODEX.1-F561 - Elemental Balance
| P | 2 |
| O | 12 |
| C | 14 |
| N | 6 |
| H | 22 |
EVODEX.1-M529 - Mass Difference
528.07726
EVODEX.1-E1384 - Reaction Operator E
[#6:42](-[#6@:40])(=[#8:43])-[#8:44]-[H:108]>>[#6:42](-[#6@:40])(=[#8:43])-[#7](-[#6@@](-[#6@@](-[#6](-[H])(-[H])-[H])(-[#8]-[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-C947 - Reaction Operator C
[#6:7]-[#8:9]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:7])-[#6@](-[H])(-[#8]-[H])-[#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])-[#8:9]
EVODEX.1-N1184 - Reaction Operator N
[#6:7](-[#6@:5])(=[#8:8])-[#8:9]-[H:63]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:7](-[#6@:5])=[#8:8])-[#6@](-[H])(-[#8]-[H])-[#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])-[#8:9]-[H:63]
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-R7800
[H][N:5]([C@@:4]([C@@:2]([C:1]([H:52])([H:53])[H:54])([O:3][H:46])[H:51])([C:6](=[O:7])[O:8][H:49])[H:50])[H:47].[N:15]([C:16]1:[N:17]:[C:18]([H:55]):[N:19]:[C:20]2:[C:21]:1:[N:22]:[C:23]([H:56]):[N:24]:2[C@:25]1([H:57])[O:26][C@@:27]([C:28]([O:29][P:30](=[O:31])([O:32][H:58])[O:33][P:34](=[O:35])([O:36][H:59])[O:37][P:38](=[O:39])([O:40][H:60])[O:41][H:61])([H:62])[H:63])([H:64])[C@:42]([O:43][H:65])([H:66])[C@:44]1([O:45][H:67])[H:68])([H:69])[H:70].[N:9]([C:10]([C:11]([C:12](=[O:13])[O:14][H:71])([H:72])[H:73])([H:74])[H:75])([H:76])[H:77]>>[C:1]([C@@:2]([O:3][H:46])([C@:4]([N:5]([C:12]([C:11]([C:10]([N:9]([H:76])[H:77])([H:74])[H:75])([H:72])[H:73])=[O:13])[H:47])([C:6](=[O:7])[O:8][H:49])[H:50])[H:51])([H:52])([H:53])[H:54].[O:14]([P:34]([O:33][P:30]([O:29][C:28]([C@@:27]1([H:64])[O:26][C@:25]([N:24]2:[C:20]3:[N:19]:[C:18]([H:55]):[N:17]:[C:16]([N:15]([H:69])[H:70]):[C:21]:3:[N:22]:[C:23]:2[H:56])([H:57])[C@@:44]([O:45][H:67])([H:68])[C@@:42]1([O:43][H:65])[H:66])([H:62])[H:63])(=[O:31])[O:32][H:58])(=[O:35])[O:36][H:59])[H:71].[H][O:37][P:38](=[O:39])([O:40][H:60])[O:41][H:61]