SMIRKS
[H]OP(=O)(O[H])OP(=O)(O[H])O[P:11]([O:10][C:9]([C@@:8]1([H:55])[O:7][C@:6]([N:5]2:[C:4]([H:47]):[C:3]([H:46]):[C:2]([N:1]([H:60])[H:61]):[N:29]:[C:27]:2=[O:28])([H:48])[C@@:25]([O:26][H:58])([H:59])[C@@:23]1([O:24][H:56])[H:57])([H:53])[H:54])(=[O:12])[O:13][H:49].[H][O:32][C:31](=[O:30])[C:33](=[O:34])[C:35]([C:36]([O:37][H:63])([C:38]([F:39])([C:40]([O:41][H:64])([C:42]([O:43][H:65])([C:44]([O:45][H:66])([H:67])[H:68])[H:69])[H:70])[H:71])[H:72])([H:73])[H:74]>>[N:1]([C:2]1:[C:3]([H:46]):[C:4]([H:47]):[N:5]([C@:6]2([H:48])[O:7][C@@:8]([C:9]([O:10][P:11](=[O:12])([O:13][H:49])[O:32][C:31](=[O:30])[C:33](=[O:34])[C:35]([C:36]([O:37][H:63])([C:38]([F:39])([C:40]([O:41][H:64])([C:42]([O:43][H:65])([C:44]([O:45][H:66])([H:67])[H:68])[H:69])[H:70])[H:71])[H:72])([H:73])[H:74])([H:53])[H:54])([H:55])[C@:23]([O:24][H:56])([H:57])[C@:25]2([O:26][H:58])[H:59]):[C:27](=[O:28]):[N:29]:1)([H:60])[H:61]
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-R4428
[N:1]([C:2]1:[C:3]([H:46]):[C:4]([H:47]):[N:5]([C@:6]2([H:48])[O:7][C@@:8]([C:9]([O:10][P:11](=[O:12])([O:13][H:49])[O:14][P:15](=[O:16])([O:17][H:50])[O:18][P:19](=[O:20])([O:21][H:51])[O:22][H:52])([H:53])[H:54])([H:55])[C@:23]([O:24][H:56])([H:57])[C@:25]2([O:26][H:58])[H:59]):[C:27](=[O:28]):[N:29]:1)([H:60])[H:61].[H][O:32][C:31](=[O:30])[C:33](=[O:34])[C:35]([C:36]([O:37][H:63])([C:38]([F:39])([C:40]([O:41][H:64])([C:42]([O:43][H:65])([C:44]([O:45][H:66])([H:67])[H:68])[H:69])[H:70])[H:71])[H:72])([H:73])[H:74]>>[N:1]([C:2]1:[C:3]([H:46]):[C:4]([H:47]):[N:5]([C@:6]2([H:48])[O:7][C@@:8]([C:9]([O:10][P:11](=[O:12])([O:13][H:49])[O:32][C:31](=[O:30])[C:33](=[O:34])[C:35]([C:36]([O:37][H:63])([C:38]([F:39])([C:40]([O:41][H:64])([C:42]([O:43][H:65])([C:44]([O:45][H:66])([H:67])[H:68])[H:69])[H:70])[H:71])[H:72])([H:73])[H:74])([H:53])[H:54])([H:55])[C@:23]([O:24][H:56])([H:57])[C@:25]2([O:26][H:58])[H:59]):[C:27](=[O:28]):[N:29]:1)([H:60])[H:61].[H][O:14][P:15](=[O:16])([O:17][H:50])[O:18][P:19](=[O:20])([O:21][H:51])[O:22][H:52]