SMIRKS
[C:1]([C:2]1:[C:3]([H:43]):[N:4]([C@@:5]2([H:44])[C:6]([H:45])([H:46])[C@@:7]([N:8]=[N+:9]=[N-:10])([H:47])[C@:11]([C:12]([O:13][P:14](=[O:15])([O:16][H:48])[O:17][P:18](=[O:19])([O:20][H:49])[O:21][P:22](=[O:23])([O:24][H:50])[O:25][H:51])([H:52])[H:53])([H:54])[O:26]2):[C:27](=[O:28]):[N:29]([H:55]):[C:30]:1=[O:31])([H:56])([H:57])[H:58]>>[H][O:21][P:18]([O:17][P:14]([O:13][C:12]([C@:11]1([H:54])[C@:7]([N:8]=[N+:9]=[N-:10])([H:47])[C:6]([H:45])([H:46])[C@@:5]([N:4]2:[C:3]([H:43]):[C:2]([C:1]([H:56])([H:57])[H:58]):[C:30](=[O:31]):[N:29]([H:55]):[C:27]:2=[O:28])([H:44])[O:26]1)([H:52])[H:53])(=[O:15])[O:16][H:48])(=[O:19])[O:20][H:49].[H]O[C@@]([H])(C(=O)O[P:22](=[O:23])([O:24][H:50])[O:25][H:51])C([H])([H])OP(=O)(O[H])O[H]
Derived Operators
EVODEX.1-F237 - Elemental Balance
| P | 1 |
| O | 7 |
| C | 3 |
| H | 7 |
EVODEX.1-M295 - Mass Difference
185.99291
EVODEX.1-E960 - Reaction Operator E
[#15:17]-[#8:20]-[#15:21](=[#8:22])(-[#8:23])-[#8:24]>>[#15:17]-[#8:20]-[H].[#15:21](=[#8:22])(-[#8:23])(-[#8:24])-[#8]-[#6](=[#8])-[#6@](-[#8]-[H])(-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])(-[H])-[H])-[H]
EVODEX.1-C1328 - Reaction Operator C
([#8:21]-[#15:22].[#6@@:7])>>([H]-[#8:21].[#6@:7]).[H]-[#8]-[#6@@](-[H])(-[#6](=[#8])-[#8]-[#15:22])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H]
EVODEX.1-N1670 - Reaction Operator N
([#6:6]-[#6@@:7](-[#7:8])(-[H:47])-[#6@:11].[#15:18]-[#8:21]-[#15:22](=[#8:23])(-[#8:24])-[#8:25])>>([H]-[#8:21]-[#15:18].[#7:8]-[#6@@:7](-[#6@:11])(-[H:47])-[#6:6]).[H]-[#8]-[#6@@](-[H])(-[#6](=[#8])-[#8]-[#15:22](=[#8:23])(-[#8:24])-[#8:25])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H]
EVODEX.1-Em9 - Reaction Operator Em
[#15:11]-[#8:14]-[#15:15](=[#8:16])(-[#8:17])-[#8:18]>>[#6]-[#8]-[#15:15](=[#8:16])(-[#8:17])-[#8:18].[H]-[#8:14]-[#15:11]
EVODEX.1-Nm10 - Reaction Operator Nm
[#15:11]-[#8:14]-[#15:15](=[#8:16])(-[#8:17])-[#8:18]>>[#6]-[#8]-[#15:15](=[#8:16])(-[#8:17])-[#8:18].[H]-[#8:14]-[#15:11]
Source Full Reactions
EVODEX.1-R4185
[C:1]([C:2]1:[C:3]([H:43]):[N:4]([C@@:5]2([H:44])[C:6]([H:45])([H:46])[C@@:7]([N:8]=[N+:9]=[N-:10])([H:47])[C@:11]([C:12]([O:13][P:14](=[O:15])([O:16][H:48])[O:17][P:18](=[O:19])([O:20][H:49])[O:21][P:22](=[O:23])([O:24][H:50])[O:25][H:51])([H:52])[H:53])([H:54])[O:26]2):[C:27](=[O:28]):[N:29]([H:55]):[C:30]:1=[O:31])([H:56])([H:57])[H:58].[H][O:34][C:33](=[O:32])[C@:35]([O:36][H:60])([C:37]([O:38][P:39](=[O:40])([O:41][H:61])[O:42][H:62])([H:63])[H:64])[H:65]>>[H][O:21][P:18]([O:17][P:14]([O:13][C:12]([C@:11]1([H:54])[C@:7]([N:8]=[N+:9]=[N-:10])([H:47])[C:6]([H:45])([H:46])[C@@:5]([N:4]2:[C:3]([H:43]):[C:2]([C:1]([H:56])([H:57])[H:58]):[C:30](=[O:31]):[N:29]([H:55]):[C:27]:2=[O:28])([H:44])[O:26]1)([H:52])[H:53])(=[O:15])[O:16][H:48])(=[O:19])[O:20][H:49].[P:22](=[O:23])([O:24][H:50])([O:25][H:51])[O:34][C:33](=[O:32])[C@:35]([O:36][H:60])([C:37]([O:38][P:39](=[O:40])([O:41][H:61])[O:42][H:62])([H:63])[H:64])[H:65]