SMIRKS
[H]O[C@@]1([H])C([H])([H])[C@]([H])(N2:C([H]):C(C([H])([H])[H]):C(=O):N([H]):C:2=O)O[C@]1([H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])O[P:20](=[O:21])([O:22][H:54])[O:23][H:55].[H][O:45][C:44]([C@:42]([C@:40]([C@@:38]([C:31](=[O:30])[C:32]([O:33][P:34](=[O:35])([O:36][H:63])[O:37][H:64])([H:65])[H:66])([O:39][H:67])[H:75])([O:41][H:68])[H:74])([O:43][H:69])[H:73])([H:71])[H:72]>>[P:20](=[O:21])([O:22][H:54])([O:23][H:55])[O:45][C:44]([C@:42]([C@:40]([C@@:38]([C:31](=[O:30])[C:32]([O:33][P:34](=[O:35])([O:36][H:63])[O:37][H:64])([H:65])[H:66])([O:39][H:67])[H:75])([O:41][H:68])[H:74])([O:43][H:69])[H:73])([H:71])[H:72]
Derived Operators
EVODEX.1-F398 - Elemental Balance
| P | -2 |
| O | -11 |
| C | -10 |
| N | -2 |
| H | -16 |
EVODEX.1-M156 - Mass Difference
-402.0229799999999
EVODEX.1-E1204 - Reaction Operator E
[#6](-[#6]1:[#6](-[H]):[#7](-[#6@@]2(-[H])-[#6](-[H])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:20](=[#8:21])(-[#8:22])-[#8:23])(-[H])-[H])(-[H])-[#8]-2):[#6](=[#8]):[#7](-[H]):[#6]:1=[#8])(-[H])(-[H])-[H].[#6:31]-[#8:32]-[H]>>[#15:20](=[#8:21])(-[#8:22])(-[#8:23])-[#8:32]-[#6:31]
EVODEX.1-C471 - Reaction Operator C
[H]-[#8]-[#6@@]1(-[H])-[#6](-[H])(-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#6](-[#6](-[H])(-[H])-[H]):[#6](=[#8]):[#7](-[H]):[#6]:2=[#8])-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:20].[H]-[#8:45]>>[#15:20]-[#8:45]
EVODEX.1-N575 - Reaction Operator N
[H]-[#8]-[#6@@]1(-[H])-[#6](-[H])(-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#6](-[#6](-[H])(-[H])-[H]):[#6](=[#8]):[#7](-[H]):[#6]:2=[#8])-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:20](=[#8:21])(-[#8:22])-[#8:23].[H]-[#8:45]-[#6:44]>>[#15:20](=[#8:21])(-[#8:22])(-[#8:23])-[#8:45]-[#6:44]
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-R4081
[C:1]([C:2]1:[C:3]([H:46]):[N:4]([C@@:5]2([H:47])[C:6]([H:48])([H:49])[C@@:7]([O:8][H:50])([H:51])[C@:9]([C:10]([O:11][P:12](=[O:13])([O:14][H:52])[O:15][P:16](=[O:17])([O:18][H:53])[O:19][P:20](=[O:21])([O:22][H:54])[O:23][H:55])([H:56])[H:57])([H:58])[O:24]2):[C:25](=[O:26]):[N:27]([H:59]):[C:28]:1=[O:29])([H:60])([H:61])[H:62].[H][O:45][C:44]([C@:42]([C@:40]([C@@:38]([C:31](=[O:30])[C:32]([O:33][P:34](=[O:35])([O:36][H:63])[O:37][H:64])([H:65])[H:66])([O:39][H:67])[H:75])([O:41][H:68])[H:74])([O:43][H:69])[H:73])([H:71])[H:72]>>[H][O:19][P:16]([O:15][P:12]([O:11][C:10]([C@:9]1([H:58])[C@:7]([O:8][H:50])([H:51])[C:6]([H:48])([H:49])[C@@:5]([N:4]2:[C:3]([H:46]):[C:2]([C:1]([H:60])([H:61])[H:62]):[C:28](=[O:29]):[N:27]([H:59]):[C:25]:2=[O:26])([H:47])[O:24]1)([H:56])[H:57])(=[O:13])[O:14][H:52])(=[O:17])[O:18][H:53].[P:20](=[O:21])([O:22][H:54])([O:23][H:55])[O:45][C:44]([C@:42]([C@:40]([C@@:38]([C:31](=[O:30])[C:32]([O:33][P:34](=[O:35])([O:36][H:63])[O:37][H:64])([H:65])[H:66])([O:39][H:67])[H:75])([O:41][H:68])[H:74])([O:43][H:69])[H:73])([H:71])[H:72]