SMIRKS
[H]OP(=O)(O[H])OP(=O)(O[H])O[C:5]([C:4]([C:2](=[C:1]([H:52])[H:53])[C:3]([H:42])([H:43])[H:44])([H:50])[H:51])([H:48])[H:49].[H][N:15]([C:16]1:[N:17]:[C:18]([H:54]):[N:19]:[C:20]2:[C:21]:1:[N:22]:[C:23]([H:55]):[N:24]:2[C@:25]1([H:56])[O:26][C@@:27]([C:28]([O:29][P:30](=[O:31])([O:32][H:57])[O:33][P:34](=[O:35])([O:36][H:58])[O:37][H:59])([H:60])[H:61])([H:62])[C@:38]([O:39][H:63])([H:64])[C@:40]1([O:41][H:65])[H:66])[H:67]>>[C:1](=[C:2]([C:3]([H:42])([H:43])[H:44])[C:4]([C:5]([N:15]([C:16]1:[N:17]:[C:18]([H:54]):[N:19]:[C:20]2:[C:21]:1:[N:22]:[C:23]([H:55]):[N:24]:2[C@:25]1([H:56])[O:26][C@@:27]([C:28]([O:29][P:30](=[O:31])([O:32][H:57])[O:33][P:34](=[O:35])([O:36][H:58])[O:37][H:59])([H:60])[H:61])([H:62])[C@:38]([O:39][H:63])([H:64])[C@:40]1([O:41][H:65])[H:66])[H:67])([H:48])[H:49])([H:50])[H:51])([H:52])[H:53]
Derived Operators
EVODEX.1-F111 - Elemental Balance
| P | -2 |
| O | -7 |
| H | -4 |
EVODEX.1-M8 - Mass Difference
-177.94322
EVODEX.1-E710 - Reaction Operator E
[#6:4]-[#6:5](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])(-[H:48])-[H:49].[#7:15](-[#6:16])(-[H:67])-[H]>>[#6:4]-[#6:5](-[#7:15](-[#6:16])-[H:67])(-[H:48])-[H:49]
EVODEX.1-C398 - Reaction Operator C
[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6:5].[H]-[#7:15]>>[#6:5]-[#7:15]
EVODEX.1-N477 - Reaction Operator N
[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6:5](-[#6:4])(-[H:48])-[H:49].[H]-[#7:15](-[#6:16])-[H:67]>>[#6:4]-[#6:5](-[#7:15](-[#6:16])-[H:67])(-[H:48])-[H:49]
EVODEX.1-Em513 - Reaction Operator Em
[#15]-[#8]-[#6:5]-[#6:4].[H]-[#7:15]-[#6:16]>>[#6:4]-[#6:5]-[#7:15]-[#6:16]
EVODEX.1-Nm464 - Reaction Operator Nm
[#15]-[#8]-[#6:5]-[#6:4].[H]-[#7:15]-[#6:16]>>[#6:4]-[#6:5]-[#7:15]-[#6:16]
Source Full Reactions
EVODEX.1-R3334
[C:1](=[C:2]([C:3]([H:42])([H:43])[H:44])[C:4]([C:5]([O:6][P:7](=[O:8])([O:9][H:45])[O:10][P:11](=[O:12])([O:13][H:46])[O:14][H:47])([H:48])[H:49])([H:50])[H:51])([H:52])[H:53].[H][N:15]([C:16]1:[N:17]:[C:18]([H:54]):[N:19]:[C:20]2:[C:21]:1:[N:22]:[C:23]([H:55]):[N:24]:2[C@:25]1([H:56])[O:26][C@@:27]([C:28]([O:29][P:30](=[O:31])([O:32][H:57])[O:33][P:34](=[O:35])([O:36][H:58])[O:37][H:59])([H:60])[H:61])([H:62])[C@:38]([O:39][H:63])([H:64])[C@:40]1([O:41][H:65])[H:66])[H:67]>>[C:1](=[C:2]([C:3]([H:42])([H:43])[H:44])[C:4]([C:5]([N:15]([C:16]1:[N:17]:[C:18]([H:54]):[N:19]:[C:20]2:[C:21]:1:[N:22]:[C:23]([H:55]):[N:24]:2[C@:25]1([H:56])[O:26][C@@:27]([C:28]([O:29][P:30](=[O:31])([O:32][H:57])[O:33][P:34](=[O:35])([O:36][H:58])[O:37][H:59])([H:60])[H:61])([H:62])[C@:38]([O:39][H:63])([H:64])[C@:40]1([O:41][H:65])[H:66])[H:67])([H:48])[H:49])([H:50])[H:51])([H:52])[H:53].[H][O:6][P:7](=[O:8])([O:9][H:45])[O:10][P:11](=[O:12])([O:13][H:46])[O:14][H:47]