SMIRKS
[H][O:8][C:7]1([H:50])[C@@:6]([N:5]([C:3]([C:2]([C:1]([H:62])([H:63])[H:64])([H:60])[H:61])=[O:4])[H:59])([H:48])[C@:15]([O:16][H:57])([H:58])[C@:13]([O:14][H:55])([H:56])[C@:10]([C:11]([O:12][H:51])([H:52])[H:53])([H:54])[O:9]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:40](=[O:41])([O:42][H:70])[O:43][H:71]>>[C:1]([C:2]([C:3](=[O:4])[N:5]([C@@:6]1([H:48])[C@:7]([O:8][P:40](=[O:41])([O:42][H:70])[O:43][H:71])([H:50])[O:9][C@@:10]([C:11]([O:12][H:51])([H:52])[H:53])([H:54])[C@@:13]([O:14][H:55])([H:56])[C@@:15]1([O:16][H:57])[H:58])[H:59])([H:60])[H:61])([H:62])([H:63])[H:64]
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-R3954
[H][O:8][C:7]1([H:50])[C@@:6]([N:5]([C:3]([C:2]([C:1]([H:62])([H:63])[H:64])([H:60])[H:61])=[O:4])[H:59])([H:48])[C@:15]([O:16][H:57])([H:58])[C@:13]([O:14][H:55])([H:56])[C@:10]([C:11]([O:12][H:51])([H:52])[H:53])([H:54])[O:9]1.[N:17]([C:18]1:[N:19]:[C:20]([H:65]):[N:21]:[C:22]2:[C:23]:1:[N:24]:[C:25]([H:66]):[N:26]:2[C@:27]1([H:67])[O:28][C@@:29]([C:30]([O:31][P:32](=[O:33])([O:34][H:68])[O:35][P:36](=[O:37])([O:38][H:69])[O:39][P:40](=[O:41])([O:42][H:70])[O:43][H:71])([H:72])[H:73])([H:74])[C@:44]([O:45][H:75])([H:76])[C@:46]1([O:47][H:77])[H:78])([H:79])[H:80]>>[C:1]([C:2]([C:3](=[O:4])[N:5]([C@@:6]1([H:48])[C@:7]([O:8][P:40](=[O:41])([O:42][H:70])[O:43][H:71])([H:50])[O:9][C@@:10]([C:11]([O:12][H:51])([H:52])[H:53])([H:54])[C@@:13]([O:14][H:55])([H:56])[C@@:15]1([O:16][H:57])[H:58])[H:59])([H:60])[H:61])([H:62])([H:63])[H:64].[H][O:39][P:36]([O:35][P:32]([O:31][C:30]([C@@:29]1([H:74])[O:28][C@:27]([N:26]2:[C:22]3:[N:21]:[C:20]([H:65]):[N:19]:[C:18]([N:17]([H:79])[H:80]):[C:23]:3:[N:24]:[C:25]:2[H:66])([H:67])[C@@:46]([O:47][H:77])([H:78])[C@@:44]1([O:45][H:75])[H:76])([H:72])[H:73])(=[O:33])[O:34][H:68])(=[O:37])[O:38][H:69]