SMIRKS
[H]O[C@@]1([H])C([H])([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])O[P:40](=[O:41])([O:42][H:57])[O:43][P:44](=[O:45])([O:46][H:58])[O:47][H:59].[H][O:14][C@@:13]1([H:71])[C:12]([H:68])([H:69])[C@@:11]([N:10]2:[C:6]3:[N:5]:[C:4]([H:65]):[N:3]:[C:2]([N:1]([H:76])[H:77]):[C:7]:3:[N:8]:[C:9]:2[H:66])([H:67])[O:18][C@@:15]1([C:16]([O:17][H:72])([H:73])[H:74])[H:75]>>[N:1]([C:2]1:[N:3]:[C:4]([H:65]):[N:5]:[C:6]2:[C:7]:1:[N:8]:[C:9]([H:66]):[N:10]:2[C@@:11]1([H:67])[C:12]([H:68])([H:69])[C@@:13]([O:14][P:40](=[O:41])([O:42][H:57])[O:43][P:44](=[O:45])([O:46][H:58])[O:47][H:59])([H:71])[C@:15]([C:16]([O:17][H:72])([H:73])[H:74])([H:75])[O:18]1)([H:76])[H:77]
Derived Operators
EVODEX.1-F163 - Elemental Balance
| P | -1 |
| O | -6 |
| C | -10 |
| N | -5 |
| H | -14 |
EVODEX.1-M259 - Mass Difference
-331.06832
EVODEX.1-E830 - Reaction Operator E
[#7](-[#6]1:[#7]:[#6](-[H]):[#7]:[#6]2:[#6]:1:[#7]:[#6](-[H]):[#7]:2-[#6@@]1(-[H])-[#6](-[H])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:50](=[#8:51])(-[#8:52])-[#8:53])(-[H])-[H])(-[H])-[#8]-1)(-[H])-[H].[#8:24](-[#6@:23])-[H]>>[#8:24](-[#6@:23])-[#15:50](=[#8:51])(-[#8:52])-[#8:53]
EVODEX.1-C1315 - Reaction Operator C
[H]-[#8]-[#6@@]1(-[H])-[#6](-[H])(-[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]-[#15:40].([H]-[#8:14].[#6@@:15])>>([#8:14]-[#15:40].[#6@:15])
EVODEX.1-N1652 - Reaction Operator N
[H]-[#8]-[#6@@]1(-[H])-[#6](-[H])(-[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]-[#15:40](=[#8:41])(-[#8:42])-[#8:43].[H]-[#8:14]-[#6@@:13]-[#6@:15](-[#8:18])(-[#6:16])-[H:75]>>[#8:14](-[#6@@:13]-[#6@:15](-[#6:16])(-[H:75])-[#8:18])-[#15:40](=[#8:41])(-[#8:42])-[#8:43]
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-R4127
[N:19]([C:20]1:[N:21]:[C:22]([H:49]):[N:23]:[C:24]2:[C:25]:1:[N:26]:[C:27]([H:50]):[N:28]:2[C@@:29]1([H:51])[C:30]([H:52])([H:53])[C@@:31]([O:32][H:54])([H:55])[C@:33]([C:34]([O:35][P:36](=[O:37])([O:38][H:56])[O:39][P:40](=[O:41])([O:42][H:57])[O:43][P:44](=[O:45])([O:46][H:58])[O:47][H:59])([H:60])[H:61])([H:62])[O:48]1)([H:63])[H:64].[H][O:14][C@@:13]1([H:71])[C:12]([H:68])([H:69])[C@@:11]([N:10]2:[C:6]3:[N:5]:[C:4]([H:65]):[N:3]:[C:2]([N:1]([H:76])[H:77]):[C:7]:3:[N:8]:[C:9]:2[H:66])([H:67])[O:18][C@@:15]1([C:16]([O:17][H:72])([H:73])[H:74])[H:75]>>[H][O:39][P:36]([O:35][C:34]([C@:33]1([H:62])[C@:31]([O:32][H:54])([H:55])[C:30]([H:52])([H:53])[C@@:29]([N:28]2:[C:24]3:[N:23]:[C:22]([H:49]):[N:21]:[C:20]([N:19]([H:63])[H:64]):[C:25]:3:[N:26]:[C:27]:2[H:50])([H:51])[O:48]1)([H:60])[H:61])(=[O:37])[O:38][H:56].[N:1]([C:2]1:[N:3]:[C:4]([H:65]):[N:5]:[C:6]2:[C:7]:1:[N:8]:[C:9]([H:66]):[N:10]:2[C@@:11]1([H:67])[C:12]([H:68])([H:69])[C@@:13]([O:14][P:40](=[O:41])([O:42][H:57])[O:43][P:44](=[O:45])([O:46][H:58])[O:47][H:59])([H:71])[C@:15]([C:16]([O:17][H:72])([H:73])[H:74])([H:75])[O:18]1)([H:76])[H:77]