SMIRKS
[H][O:7][C:6]1([H:54])[C@@:5]([N:4]([C:2]([C:1]([H:68])([H:69])[H:70])=[O:3])[H:67])([H:52])[C@:14]([O:15][C@:16]([C:17]([H:61])([H:62])[H:63])([C:18](=[O:19])[O:20][H:64])[H:65])([H:66])[C@@:12]([O:13][H:59])([H:60])[C@:9]([C:10]([O:11][H:55])([H:56])[H:57])([H:58])[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:44](=[O:45])([O:46][H:76])[O:47][H:77]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:52])[C@:6]([O:7][P:44](=[O:45])([O:46][H:76])[O:47][H:77])([H:54])[O:8][C@@:9]([C:10]([O:11][H:55])([H:56])[H:57])([H:58])[C@:12]([O:13][H:59])([H:60])[C@@:14]1([O:15][C@:16]([C:17]([H:61])([H:62])[H:63])([C:18](=[O:19])[O:20][H:64])[H:65])[H:66])[H:67])([H:68])([H:69])[H:70]
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-R3994
[H][O:7][C:6]1([H:54])[C@@:5]([N:4]([C:2]([C:1]([H:68])([H:69])[H:70])=[O:3])[H:67])([H:52])[C@:14]([O:15][C@:16]([C:17]([H:61])([H:62])[H:63])([C:18](=[O:19])[O:20][H:64])[H:65])([H:66])[C@@:12]([O:13][H:59])([H:60])[C@:9]([C:10]([O:11][H:55])([H:56])[H:57])([H:58])[O:8]1.[N:21]([C:22]1:[N:23]:[C:24]([H:71]):[N:25]:[C:26]2:[C:27]:1:[N:28]:[C:29]([H:72]):[N:30]:2[C@:31]1([H:73])[O:32][C@@:33]([C:34]([O:35][P:36](=[O:37])([O:38][H:74])[O:39][P:40](=[O:41])([O:42][H:75])[O:43][P:44](=[O:45])([O:46][H:76])[O:47][H:77])([H:78])[H:79])([H:80])[C@:48]([O:49][H:81])([H:82])[C@:50]1([O:51][H:83])[H:84])([H:85])[H:86]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:52])[C@:6]([O:7][P:44](=[O:45])([O:46][H:76])[O:47][H:77])([H:54])[O:8][C@@:9]([C:10]([O:11][H:55])([H:56])[H:57])([H:58])[C@:12]([O:13][H:59])([H:60])[C@@:14]1([O:15][C@:16]([C:17]([H:61])([H:62])[H:63])([C:18](=[O:19])[O:20][H:64])[H:65])[H:66])[H:67])([H:68])([H:69])[H:70].[H][O:43][P:40]([O:39][P:36]([O:35][C:34]([C@@:33]1([H:80])[O:32][C@:31]([N:30]2:[C:26]3:[N:25]:[C:24]([H:71]):[N:23]:[C:22]([N:21]([H:85])[H:86]):[C:27]:3:[N:28]:[C:29]:2[H:72])([H:73])[C@@:50]([O:51][H:83])([H:84])[C@@:48]1([O:49][H:81])[H:82])([H:78])[H:79])(=[O:37])[O:38][H:74])(=[O:41])[O:42][H:75]