SMIRKS
[H][N:9]([C:8]([C:7]([C:6]([C:5]([C:4]([C:3]([C:2]([C:1]([H:57])([H:58])[H:59])([H:55])[H:56])([H:53])[H:54])([H:51])[H:52])([H:49])[H:50])([H:47])[H:48])([H:45])[H:46])([H:43])[H:44])[H:41].[H]O[C@]1([H])[C@]([H])(OP(=O)(O[H])O[H])[C@@]([H])(C([H])([H])OP(=O)(O[H])O[S:29](=[O:30])(=[O:31])[O:32][H:64])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1>>[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C:7]([C:8]([N:9]([S:29](=[O:30])(=[O:31])[O:32][H:64])[H:41])([H:43])[H:44])([H:45])[H:46])([H:47])[H:48])([H:49])[H:50])([H:51])[H:52])([H:53])[H:54])([H:55])[H:56])([H:57])([H:58])[H:59]
Derived Operators
EVODEX.1-F125 - Elemental Balance
| P | -2 |
| O | -10 |
| C | -10 |
| N | -5 |
| H | -15 |
EVODEX.1-M11 - Mass Difference
-427.02955
EVODEX.1-E758 - Reaction Operator E
[#7](-[#6]1:[#7]:[#6](-[H]):[#7]:[#6]2:[#6]:1:[#7]:[#6](-[H]):[#7]:2-[#6@]1(-[H])-[#8]-[#6@@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#16:33](=[#8:34])(=[#8:35])-[#8:36])(-[H])-[H])(-[H])-[#6@](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H].[#7:1](-[#6:2])(-[H:70])-[H]>>[#7:1](-[#6:2])(-[#16:33](=[#8:34])(=[#8:35])-[#8:36])-[H:70]
EVODEX.1-C483 - Reaction Operator C
[H]-[#8]-[#6@]1(-[H])-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#16:33])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#7:1]>>[#7:1]-[#16:33]
EVODEX.1-N593 - Reaction Operator N
[H]-[#8]-[#6@]1(-[H])-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#16:33](=[#8:34])(=[#8:35])-[#8:36])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#7:1](-[#6:2])-[H:70]>>[#7:1](-[#6:2])(-[#16:33](=[#8:34])(=[#8:35])-[#8:36])-[H:70]
EVODEX.1-Em572 - Reaction Operator Em
[#15]-[#8]-[#16:33](=[#8:34])(=[#8:35])-[#8:36].[H]-[#7:1]-[#6:2]>>[#7:1](-[#6:2])-[#16:33](=[#8:34])(=[#8:35])-[#8:36]
EVODEX.1-Nm518 - Reaction Operator Nm
[#15]-[#8]-[#16:33](=[#8:34])(=[#8:35])-[#8:36].[H]-[#7:1]-[#6:2]>>[#7:1](-[#6:2])-[#16:33](=[#8:34])(=[#8:35])-[#8:36]
Source Full Reactions
EVODEX.1-R4624
[H][N:9]([C:8]([C:7]([C:6]([C:5]([C:4]([C:3]([C:2]([C:1]([H:57])([H:58])[H:59])([H:55])[H:56])([H:53])[H:54])([H:51])[H:52])([H:49])[H:50])([H:47])[H:48])([H:45])[H:46])([H:43])[H:44])[H:41].[N:10]([C:11]1:[N:12]:[C:13]([H:60]):[N:14]:[C:15]2:[C:16]:1:[N:17]:[C:18]([H:61]):[N:19]:2[C@:20]1([H:62])[O:21][C@@:22]([C:23]([O:24][P:25](=[O:26])([O:27][H:63])[O:28][S:29](=[O:30])(=[O:31])[O:32][H:64])([H:65])[H:66])([H:67])[C@:33]([O:34][P:35](=[O:36])([O:37][H:68])[O:38][H:69])([H:70])[C@:39]1([O:40][H:71])[H:72])([H:73])[H:74]>>[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C:7]([C:8]([N:9]([S:29](=[O:30])(=[O:31])[O:32][H:64])[H:41])([H:43])[H:44])([H:45])[H:46])([H:47])[H:48])([H:49])[H:50])([H:51])[H:52])([H:53])[H:54])([H:55])[H:56])([H:57])([H:58])[H:59].[H][O:28][P:25]([O:24][C:23]([C@@:22]1([H:67])[O:21][C@:20]([N:19]2:[C:15]3:[N:14]:[C:13]([H:60]):[N:12]:[C:11]([N:10]([H:73])[H:74]):[C:16]:3:[N:17]:[C:18]:2[H:61])([H:62])[C@@:39]([O:40][H:71])([H:72])[C@@:33]1([O:34][P:35](=[O:36])([O:37][H:68])[O:38][H:69])[H:70])([H:65])[H:66])(=[O:26])[O:27][H:63]