SMIRKS
[H]OP(=O)(O[H])OP(=O)(O[H])O[P:16]([O:15][C:14]([C@@:13]1([H:59])[O:12][C@:11]([N:10]2:[C:6]3:[N:5]:[C:4]([H:50]):[N:3]:[C:2]([N:1]([H:64])[H:65]):[C:7]:3:[N:8]:[C:9]:2[H:51])([H:52])[C@@:30]([O:31][H:62])([H:63])[C@@:28]1([O:29][H:60])[H:61])([H:57])[H:58])(=[O:17])[O:18][H:53].[H][O:34][C:33](=[O:32])[C:35]1:[C:36]([H:67]):[S:37]:[C:38]([C:39]2:[N:40]:[C:41]3:[C:42]([H:68]):[C:43]([H:69]):[C:44]([O:45][H:70]):[C:46]([H:71]):[C:47]:3:[S:48]:2):[N:49]:1>>[N:1]([C:2]1:[N:3]:[C:4]([H:50]):[N:5]:[C:6]2:[C:7]:1:[N:8]:[C:9]([H:51]):[N:10]:2[C@:11]1([H:52])[O:12][C@@:13]([C:14]([O:15][P:16](=[O:17])([O:18][H:53])[O:34][C:33](=[O:32])[C:35]2:[C:36]([H:67]):[S:37]:[C:38]([C:39]3:[N:40]:[C:41]4:[C:42]([H:68]):[C:43]([H:69]):[C:44]([O:45][H:70]):[C:46]([H:71]):[C:47]:4:[S:48]:3):[N:49]:2)([H:57])[H:58])([H:59])[C@:28]([O:29][H:60])([H:61])[C@:30]1([O:31][H:62])[H:63])([H:64])[H:65]
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-R337
[N:1]([C:2]1:[N:3]:[C:4]([H:50]):[N:5]:[C:6]2:[C:7]:1:[N:8]:[C:9]([H:51]):[N:10]:2[C@:11]1([H:52])[O:12][C@@:13]([C:14]([O:15][P:16](=[O:17])([O:18][H:53])[O:19][P:20](=[O:21])([O:22][H:54])[O:23][P:24](=[O:25])([O:26][H:55])[O:27][H:56])([H:57])[H:58])([H:59])[C@:28]([O:29][H:60])([H:61])[C@:30]1([O:31][H:62])[H:63])([H:64])[H:65].[H][O:34][C:33](=[O:32])[C:35]1:[C:36]([H:67]):[S:37]:[C:38]([C:39]2:[N:40]:[C:41]3:[C:42]([H:68]):[C:43]([H:69]):[C:44]([O:45][H:70]):[C:46]([H:71]):[C:47]:3:[S:48]:2):[N:49]:1>>[N:1]([C:2]1:[N:3]:[C:4]([H:50]):[N:5]:[C:6]2:[C:7]:1:[N:8]:[C:9]([H:51]):[N:10]:2[C@:11]1([H:52])[O:12][C@@:13]([C:14]([O:15][P:16](=[O:17])([O:18][H:53])[O:34][C:33](=[O:32])[C:35]2:[C:36]([H:67]):[S:37]:[C:38]([C:39]3:[N:40]:[C:41]4:[C:42]([H:68]):[C:43]([H:69]):[C:44]([O:45][H:70]):[C:46]([H:71]):[C:47]:4:[S:48]:3):[N:49]:2)([H:57])[H:58])([H:59])[C@:28]([O:29][H:60])([H:61])[C@:30]1([O:31][H:62])[H:63])([H:64])[H:65].[H][O:19][P:20](=[O:21])([O:22][H:54])[O:23][P:24](=[O:25])([O:26][H:55])[O:27][H:56]