SMIRKS
[H][O:7][C:6]1([H:51])[C@@:5]([N:4]([C:2]([C:1]([H:60])([H:61])[H:62])=[O:3])[H:59])([H:49])[C@:16]([O:17][H:57])([H:58])[C@@:14]([O:15][H:55])([H:56])[C@:9]([C:10]([N:11]=[N+:12]=[N-:13])([H:52])[H:53])([H:54])[O:8]1.[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):N:C3:C(N([H])[H]):N:C([H]):N:C:3:2)O[C@]1([H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])O[P:41](=[O:42])([O:43][H:68])[O:44][H:69]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:49])[C@:6]([O:7][P:41](=[O:42])([O:43][H:68])[O:44][H:69])([H:51])[O:8][C@@:9]([C:10]([N:11]=[N+:12]=[N-:13])([H:52])[H:53])([H:54])[C@:14]([O:15][H:55])([H:56])[C@@:16]1([O:17][H:57])[H:58])[H:59])([H:60])([H:61])[H:62]
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-E763 - Reaction Operator E
[#8:3]-[#6:4](-[#8:5]-[H])(-[H:45])-[#6@:6].[#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]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:35](=[#8:36])(-[#8:37])-[#8:38])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H]>>[#8:3]-[#6@@:4](-[#8:5]-[#15:35](=[#8:36])(-[#8:37])-[#8:38])(-[H:45])-[#6@:6]
EVODEX.1-C981 - Reaction Operator C
([H]-[#8:7]-[#6:6].[#6@:14]-[#6@@:12]-[#6@:9]).[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:44]>>([#8:7](-[#6@:6])-[#15:44].[#6@@:9]-[#6@:12]-[#6@@:14])
EVODEX.1-N1218 - Reaction Operator N
[H]-[#8:7]-[#6:6]1(-[H:54])-[#6@@:5]-[#6@:14](-[#8:15])(-[H:66])-[#6@@:12](-[#8:13])(-[H:60])-[#6@:9](-[#6:10])(-[H:58])-[#8:8]-1.[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:44](=[#8:45])(-[#8:46])-[#8:47]>>[#8:7](-[#6@@:6]1(-[#6@@:5]-[#6@:14](-[#6@@:12](-[#6@:9](-[#8:8]-1)(-[#6:10])-[H:58])(-[#8:13])-[H:60])(-[#8:15])-[H:66])-[H:54])-[#15:44](=[#8:45])(-[#8:46])-[#8:47]
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-R3953
[H][O:7][C:6]1([H:51])[C@@:5]([N:4]([C:2]([C:1]([H:60])([H:61])[H:62])=[O:3])[H:59])([H:49])[C@:16]([O:17][H:57])([H:58])[C@@:14]([O:15][H:55])([H:56])[C@:9]([C:10]([N:11]=[N+:12]=[N-:13])([H:52])[H:53])([H:54])[O:8]1.[N:18]([C:19]1:[N:20]:[C:21]([H:63]):[N:22]:[C:23]2:[C:24]:1:[N:25]:[C:26]([H:64]):[N:27]:2[C@:28]1([H:65])[O:29][C@@:30]([C:31]([O:32][P:33](=[O:34])([O:35][H:66])[O:36][P:37](=[O:38])([O:39][H:67])[O:40][P:41](=[O:42])([O:43][H:68])[O:44][H:69])([H:70])[H:71])([H:72])[C@:45]([O:46][H:73])([H:74])[C@:47]1([O:48][H:75])[H:76])([H:77])[H:78]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:49])[C@:6]([O:7][P:41](=[O:42])([O:43][H:68])[O:44][H:69])([H:51])[O:8][C@@:9]([C:10]([N:11]=[N+:12]=[N-:13])([H:52])[H:53])([H:54])[C@:14]([O:15][H:55])([H:56])[C@@:16]1([O:17][H:57])[H:58])[H:59])([H:60])([H:61])[H:62].[H][O:40][P:37]([O:36][P:33]([O:32][C:31]([C@@:30]1([H:72])[O:29][C@:28]([N:27]2:[C:23]3:[N:22]:[C:21]([H:63]):[N:20]:[C:19]([N:18]([H:77])[H:78]):[C:24]:3:[N:25]:[C:26]:2[H:64])([H:65])[C@@:47]([O:48][H:75])([H:76])[C@@:45]1([O:46][H:73])[H:74])([H:70])[H:71])(=[O:34])[O:35][H:66])(=[O:38])[O:39][H:67]