SMIRKS
[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])O[P:37](=[O:38])([O:39][H:53])[O:40][P:41](=[O:42])([O:43][H:54])[O:44][H:55].[H][O:10][C:9]([C:8]1=[C:7]([H:68])[C@:6]([N:5]2:[C:4]([H:66]):[C:3]([H:65]):[C:2]([N:1]([H:76])[H:77]):[N:17]:[C:15]:2=[O:16])([H:67])[C@@:13]([O:14][H:74])([H:75])[C@@:11]1([O:12][H:72])[H:73])([H:70])[H:71]>>[N:1]([C:2]1:[C:3]([H:65]):[C:4]([H:66]):[N:5]([C@:6]2([H:67])[C:7]([H:68])=[C:8]([C:9]([O:10][P:37](=[O:38])([O:39][H:53])[O:40][P:41](=[O:42])([O:43][H:54])[O:44][H:55])([H:70])[H:71])[C@:11]([O:12][H:72])([H:73])[C@:13]2([O:14][H:74])[H:75]):[C:15](=[O:16]):[N:17]:1)([H:76])[H:77]
Derived Operators
EVODEX.1-F113 - Elemental Balance
| P | -1 |
| O | -7 |
| C | -10 |
| N | -5 |
| H | -14 |
EVODEX.1-M24 - Mass Difference
-347.06321999999994
EVODEX.1-E722 - Reaction Operator E
[#8:17](-[#6@: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]-[#15:39](=[#8:40])(-[#8:41])-[#8:42])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H]>>[#8:17](-[#6@:16])-[#15:39](=[#8:40])(-[#8:41])-[#8:42]
EVODEX.1-C472 - Reaction Operator C
[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]-[#15:48].([H]-[#8:17].[#6@@:25]-[#6@@:19])>>([#8:17]-[#15:48].[#6@:19]-[#6@:25])
EVODEX.1-N1643 - Reaction Operator N
[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]-[#15:37](=[#8:38])(-[#8:39])-[#8:40].[H]-[#8:10]-[#6:9]-[#6:8]-[#6@:11](-[#6@:13](-[#6@:6])(-[#8:14])-[H:75])(-[#8:12])-[H:73]>>[#6:8](-[#6:9]-[#8:10]-[#15:37](=[#8:38])(-[#8:39])-[#8:40])-[#6@:11](-[#8:12])(-[H:73])-[#6@:13](-[#6@:6])(-[#8:14])-[H:75]
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-R4063
[N:18]([C:19]1:[N:20]:[C:21]([H:49]):[N:22]:[C:23]2:[C:24]:1:[N:25]:[C:26]([H:50]):[N:27]:2[C@:28]1([H:51])[O:29][C@@:30]([C:31]([O:32][P:33](=[O:34])([O:35][H:52])[O:36][P:37](=[O:38])([O:39][H:53])[O:40][P:41](=[O:42])([O:43][H:54])[O:44][H:55])([H:56])[H:57])([H:58])[C@:45]([O:46][H:59])([H:60])[C@:47]1([O:48][H:61])[H:62])([H:63])[H:64].[H][O:10][C:9]([C:8]1=[C:7]([H:68])[C@:6]([N:5]2:[C:4]([H:66]):[C:3]([H:65]):[C:2]([N:1]([H:76])[H:77]):[N:17]:[C:15]:2=[O:16])([H:67])[C@@:13]([O:14][H:74])([H:75])[C@@:11]1([O:12][H:72])[H:73])([H:70])[H:71]>>[H][O:36][P:33]([O:32][C:31]([C@@:30]1([H:58])[O:29][C@:28]([N:27]2:[C:23]3:[N:22]:[C:21]([H:49]):[N:20]:[C:19]([N:18]([H:63])[H:64]):[C:24]:3:[N:25]:[C:26]:2[H:50])([H:51])[C@@:47]([O:48][H:61])([H:62])[C@@:45]1([O:46][H:59])[H:60])([H:56])[H:57])(=[O:34])[O:35][H:52].[N:1]([C:2]1:[C:3]([H:65]):[C:4]([H:66]):[N:5]([C@:6]2([H:67])[C:7]([H:68])=[C:8]([C:9]([O:10][P:37](=[O:38])([O:39][H:53])[O:40][P:41](=[O:42])([O:43][H:54])[O:44][H:55])([H:70])[H:71])[C@:11]([O:12][H:72])([H:73])[C@:13]2([O:14][H:74])[H:75]):[C:15](=[O:16]):[N:17]:1)([H:76])[H:77]