SMIRKS
[H][N:1]([C:2]1:[C:3]([H:47]):[C:4]([H:48]):[C:5]([H:49]):[C:6]([N+:7](=[O:8])[O-:9]):[C:10]:1[H:50])[H:51].[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):C([H]):C(=O):N([H]):C:2=O)O[C@]1([H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])O[C@@:29]1([H:58])[O:30][C@@:31]([C:32]([O:33][H:59])([H:60])[H:61])([H:62])[C@:34]([O:35][H:63])([H:64])[C@@:36]([O:37][H:65])([H:66])[C@:38]1([O:39][H:67])[H:68]>>[N:1]([C:2]1:[C:3]([H:47]):[C:4]([H:48]):[C:5]([H:49]):[C:6]([N+:7](=[O:8])[O-:9]):[C:10]:1[H:50])([C:29]1([H:58])[O:30][C@@:31]([C:32]([O:33][H:59])([H:60])[H:61])([H:62])[C@:34]([O:35][H:63])([H:64])[C@@:36]([O:37][H:65])([H:66])[C@:38]1([O:39][H:67])[H:68])[H:51]
Derived Operators
EVODEX.1-F328 - Elemental Balance
| P | -2 |
| O | -12 |
| C | -9 |
| N | -2 |
| H | -14 |
EVODEX.1-M18 - Mass Difference
-404.00222
EVODEX.1-E1111 - Reaction Operator E
[#6:12]-[#7:13](-[H:51])-[H].[#8]=[#6]1:[#6](-[H]):[#6](-[H]):[#7](-[#6@]2(-[H])-[#8]-[#6@@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6@@:33](-[H:81])(-[#8:34])-[#6@:42])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-2(-[#8]-[H])-[H]):[#6](=[#8]):[#7]:1-[H]>>[#6:12]-[#7:13](-[#6:33](-[H:81])(-[#8:34])-[#6@:42])-[H:51]
EVODEX.1-C386 - Reaction Operator C
[H]-[#7:1].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#6](-[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]-[#6@@:31]>>[#7:1]-[#6@:31]
EVODEX.1-N462 - Reaction Operator N
[H]-[#7:1](-[#6:2])-[H:52].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#6](-[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]-[#6@@:31](-[H:59])(-[#8:32])-[#6@:40]>>[#7:1](-[#6:2])(-[#6@:31](-[H:59])(-[#8:32])-[#6@:40])-[H:52]
EVODEX.1-Em500 - Reaction Operator Em
[H]-[#7:1]-[#6:2].[#15]-[#8]-[#6:31](-[#8:32])-[#6:40]>>[#7:1](-[#6:2])-[#6:31](-[#8:32])-[#6:40]
EVODEX.1-Nm451 - Reaction Operator Nm
[H]-[#7:1]-[#6:2].[#15]-[#8]-[#6:31](-[#8:32])-[#6:40]>>[#7:1](-[#6:2])-[#6:31](-[#8:32])-[#6:40]
Source Full Reactions
EVODEX.1-R3221
[H][N:1]([C:2]1:[C:3]([H:47]):[C:4]([H:48]):[C:5]([H:49]):[C:6]([N+:7](=[O:8])[O-:9]):[C:10]:1[H:50])[H:51].[O:11]=[C:12]1:[C:13]([H:53]):[C:14]([H:54]):[N:15]([C@:16]2([H:55])[O:17][C@@:18]([C:19]([O:20][P:21](=[O:22])([O:23][H:56])[O:24][P:25](=[O:26])([O:27][H:57])[O:28][C@@:29]3([H:58])[O:30][C@@:31]([C:32]([O:33][H:59])([H:60])[H:61])([H:62])[C@:34]([O:35][H:63])([H:64])[C@@:36]([O:37][H:65])([H:66])[C@:38]3([O:39][H:67])[H:68])([H:69])[H:70])([H:71])[C@:40]([O:41][H:72])([H:73])[C@:42]2([O:43][H:74])[H:75]):[C:44](=[O:45]):[N:46]:1[H:76]>>[N:1]([C:2]1:[C:3]([H:47]):[C:4]([H:48]):[C:5]([H:49]):[C:6]([N+:7](=[O:8])[O-:9]):[C:10]:1[H:50])([C:29]1([H:58])[O:30][C@@:31]([C:32]([O:33][H:59])([H:60])[H:61])([H:62])[C@:34]([O:35][H:63])([H:64])[C@@:36]([O:37][H:65])([H:66])[C@:38]1([O:39][H:67])[H:68])[H:51].[H][O:28][P:25]([O:24][P:21]([O:20][C:19]([C@@:18]1([H:71])[O:17][C@:16]([N:15]2:[C:14]([H:54]):[C:13]([H:53]):[C:12](=[O:11]):[N:46]([H:76]):[C:44]:2=[O:45])([H:55])[C@@:42]([O:43][H:74])([H:75])[C@@:40]1([O:41][H:72])[H:73])([H:69])[H:70])(=[O:22])[O:23][H:56])(=[O:26])[O:27][H:57]