SMIRKS
[H][O:14][P:12]([O:11][P:8]([O:7][C:6]([C@:5]1([H:65])[C@@:3]([C:2]#[C:1][H:72])([O:4][H:59])[C@:26]([O:27][H:70])([H:71])[C@@:17]([N:18]2:[C:19]([H:66]):[C:20]([H:67]):[C:21](=[O:22]):[N:23]([H:68]):[C:24]:2=[O:25])([H:69])[O:16]1)([H:63])[H:64])(=[O:9])[O:10][H:60])(=[O:13])[O:15][H:62].[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:51](=[O:52])([O:53][H:78])[O:54][H:79]>>[C:1](#[C:2][C@@:3]1([O:4][H:59])[C@:5]([C:6]([O:7][P:8](=[O:9])([O:10][H:60])[O:11][P:12](=[O:13])([O:14][P:51](=[O:52])([O:53][H:78])[O:54][H:79])[O:15][H:62])([H:63])[H:64])([H:65])[O:16][C@:17]([N:18]2:[C:19]([H:66]):[C:20]([H:67]):[C:21](=[O:22]):[N:23]([H:68]):[C:24]:2=[O:25])([H:69])[C@@:26]1([O:27][H:70])[H:71])[H:72]
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-E756 - Reaction Operator E
[#15:14]-[#8:16]-[H].[#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]-[#15:47](=[#8:48])(-[#8:49])-[#8:50])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H]>>[#15:14]-[#8:16]-[#15:47](=[#8:48])(-[#8:49])-[#8:50]
EVODEX.1-C1312 - Reaction Operator C
([H]-[#8:14].[#6@:26]-[#6@@:17]).[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]-[#15:51]>>([#8:14]-[#15:51].[#6@:17]-[#6@@:26])
EVODEX.1-N1642 - Reaction Operator N
([H]-[#8:14]-[#15:12].[#8:27]-[#6@@:26](-[#6@@:3])(-[H:71])-[#6@@:17](-[#7:18])(-[H:69])-[#8:16]).[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]-[#15:51](=[#8:52])(-[#8:53])-[#8:54]>>([#15:12]-[#8:14]-[#15:51](=[#8:52])(-[#8:53])-[#8:54].[#8:16]-[#6@:17](-[#7:18])(-[H:69])-[#6@@:26](-[#6@@:3])(-[#8:27])-[H:71])
EVODEX.1-Em31 - Reaction Operator Em
[H]-[#8:27]-[#15:25].[#15]-[#8]-[#15:44](-[#8:43])(=[#8:45])-[#8:46]>>[#15:25]-[#8:27]-[#15:44](-[#8:43])(=[#8:45])-[#8:46]
EVODEX.1-Nm32 - Reaction Operator Nm
[H]-[#8:27]-[#15:25].[#15]-[#8]-[#15:44](-[#8:43])(=[#8:45])-[#8:46]>>[#15:25]-[#8:27]-[#15:44](-[#8:43])(=[#8:45])-[#8:46]
Source Full Reactions
EVODEX.1-R4057
[H][O:14][P:12]([O:11][P:8]([O:7][C:6]([C@:5]1([H:65])[C@@:3]([C:2]#[C:1][H:72])([O:4][H:59])[C@:26]([O:27][H:70])([H:71])[C@@:17]([N:18]2:[C:19]([H:66]):[C:20]([H:67]):[C:21](=[O:22]):[N:23]([H:68]):[C:24]:2=[O:25])([H:69])[O:16]1)([H:63])[H:64])(=[O:9])[O:10][H:60])(=[O:13])[O:15][H:62].[N:28]([C:29]1:[N:30]:[C:31]([H:73]):[N:32]:[C:33]2:[C:34]:1:[N:35]:[C:36]([H:74]):[N:37]:2[C@:38]1([H:75])[O:39][C@@:40]([C:41]([O:42][P:43](=[O:44])([O:45][H:76])[O:46][P:47](=[O:48])([O:49][H:77])[O:50][P:51](=[O:52])([O:53][H:78])[O:54][H:79])([H:80])[H:81])([H:82])[C@:55]([O:56][H:83])([H:84])[C@:57]1([O:58][H:85])[H:86])([H:87])[H:88]>>[C:1](#[C:2][C@@:3]1([O:4][H:59])[C@:5]([C:6]([O:7][P:8](=[O:9])([O:10][H:60])[O:11][P:12](=[O:13])([O:14][P:51](=[O:52])([O:53][H:78])[O:54][H:79])[O:15][H:62])([H:63])[H:64])([H:65])[O:16][C@:17]([N:18]2:[C:19]([H:66]):[C:20]([H:67]):[C:21](=[O:22]):[N:23]([H:68]):[C:24]:2=[O:25])([H:69])[C@@:26]1([O:27][H:70])[H:71])[H:72].[H][O:50][P:47]([O:46][P:43]([O:42][C:41]([C@@:40]1([H:82])[O:39][C@:38]([N:37]2:[C:33]3:[N:32]:[C:31]([H:73]):[N:30]:[C:29]([N:28]([H:87])[H:88]):[C:34]:3:[N:35]:[C:36]:2[H:74])([H:75])[C@@:57]([O:58][H:85])([H:86])[C@@:55]1([O:56][H:83])[H:84])([H:80])[H:81])(=[O:44])[O:45][H:76])(=[O:48])[O:49][H:77]