SMIRKS
[H]OP(=O)(O[H])OP(=O)(O[H])O[P:16]([O:15][C:14]([C@@:13]1([H:57])[O:12][C@:11]([N:10]2:[C:6]3:[N:5]:[C:4]([H:48]):[N:3]:[C:2]([N:1]([H:62])[H:63]):[C:7]:3:[N:8]:[C:9]:2[H:49])([H:50])[C@@:30]([O:31][H:60])([H:61])[C@@:28]1([O:29][H:58])[H:59])([H:55])[H:56])(=[O:17])[O:18][H:51].[H][O:34][C:33](=[O:32])[C:35]([C:36]([C:37]([C:38]([C@:39]1([H:65])[S:40][C:41]([H:66])([H:67])[C@:42]2([H:68])[N:43]([H:69])[C:44](=[O:45])[N:46]([H:70])[C@:47]12[H:71])([H:72])[H:73])([H:74])[H:75])([H:76])[H:77])([H:78])[H:79]>>[N:1]([C:2]1:[N:3]:[C:4]([H:48]):[N:5]:[C:6]2:[C:7]:1:[N:8]:[C:9]([H:49]):[N:10]:2[C@:11]1([H:50])[O:12][C@@:13]([C:14]([O:15][P:16](=[O:17])([O:18][H:51])[O:34][C:33](=[O:32])[C:35]([C:36]([C:37]([C:38]([C@:39]2([H:65])[S:40][C:41]([H:66])([H:67])[C@:42]3([H:68])[N:43]([H:69])[C:44](=[O:45])[N:46]([H:70])[C@:47]23[H:71])([H:72])[H:73])([H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([H:55])[H:56])([H:57])[C@:28]([O:29][H:58])([H:59])[C@:30]1([O:31][H:60])[H:61])([H:62])[H:63]
Derived Operators
EVODEX.1-F111 - Elemental Balance
| P | -2 |
| O | -7 |
| H | -4 |
EVODEX.1-M8 - Mass Difference
-177.94322
EVODEX.1-E700 - Reaction Operator E
[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#6:33]-[#8:34]-[H]>>[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8:34]-[#6:33]
EVODEX.1-C165 - Reaction Operator C
([H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:16].[#6@@:30]-[#6@@:28]).[H]-[#8:34]>>([#15:16]-[#8:34].[#6@:28]-[#6@:30])
EVODEX.1-N1075 - Reaction Operator N
([H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:16](-[#8:15])(=[#8:17])-[#8:18].[#8:31]-[#6@:30](-[#6@:11])(-[H:61])-[#6@@:28](-[#6@@:13])(-[#8:29])-[H:59]).[H]-[#8:34]-[#6:33]>>([#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8:34]-[#6:33].[#8:29]-[#6@@:28](-[#6@@:13])(-[H:59])-[#6@:30](-[#6@:11])(-[#8:31])-[H:61])
EVODEX.1-Em5 - Reaction Operator Em
[#15]-[#8]-[#15:16](-[#8:15])(=[#8:17])-[#8:18].[H]-[#8:34]-[#6:33]>>[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8:34]-[#6:33]
EVODEX.1-Nm6 - Reaction Operator Nm
[#15]-[#8]-[#15:16](-[#8:15])(=[#8:17])-[#8:18].[H]-[#8:34]-[#6:33]>>[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8:34]-[#6:33]
Source Full Reactions
EVODEX.1-R7925
[N:1]([C:2]1:[N:3]:[C:4]([H:48]):[N:5]:[C:6]2:[C:7]:1:[N:8]:[C:9]([H:49]):[N:10]:2[C@:11]1([H:50])[O:12][C@@:13]([C:14]([O:15][P:16](=[O:17])([O:18][H:51])[O:19][P:20](=[O:21])([O:22][H:52])[O:23][P:24](=[O:25])([O:26][H:53])[O:27][H:54])([H:55])[H:56])([H:57])[C@:28]([O:29][H:58])([H:59])[C@:30]1([O:31][H:60])[H:61])([H:62])[H:63].[H][O:34][C:33](=[O:32])[C:35]([C:36]([C:37]([C:38]([C@:39]1([H:65])[S:40][C:41]([H:66])([H:67])[C@:42]2([H:68])[N:43]([H:69])[C:44](=[O:45])[N:46]([H:70])[C@:47]12[H:71])([H:72])[H:73])([H:74])[H:75])([H:76])[H:77])([H:78])[H:79]>>[N:1]([C:2]1:[N:3]:[C:4]([H:48]):[N:5]:[C:6]2:[C:7]:1:[N:8]:[C:9]([H:49]):[N:10]:2[C@:11]1([H:50])[O:12][C@@:13]([C:14]([O:15][P:16](=[O:17])([O:18][H:51])[O:34][C:33](=[O:32])[C:35]([C:36]([C:37]([C:38]([C@:39]2([H:65])[S:40][C:41]([H:66])([H:67])[C@:42]3([H:68])[N:43]([H:69])[C:44](=[O:45])[N:46]([H:70])[C@:47]23[H:71])([H:72])[H:73])([H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([H:55])[H:56])([H:57])[C@:28]([O:29][H:58])([H:59])[C@:30]1([O:31][H:60])[H:61])([H:62])[H:63].[H][O:19][P:20](=[O:21])([O:22][H:52])[O:23][P:24](=[O:25])([O:26][H:53])[O:27][H:54]