SMIRKS
[H][N:4]([C:3]([C:2]([C:1]([H:52])([H:53])[H:54])([H:50])[H:51])([H:48])[H:49])[H:46].[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:37][P:38](=[O:39])([O:40][H:60])[O:41][H:61].[H]O[C:9]([C:8]([C:7]([C@:6]([N:5]([H:78])[H:79])([C:12](=[O:13])[O:14][H:76])[H:77])([H:74])[H:75])([H:72])[H:73])=[O:10]>>[C:1]([C:2]([C:3]([N:4]([C:9]([C:8]([C:7]([C@:6]([N:5]([H:78])[H:79])([C:12](=[O:13])[O:14][H:76])[H:77])([H:74])[H:75])([H:72])[H:73])=[O:10])[H:46])([H:48])[H:49])([H:50])[H:51])([H:52])([H:53])[H:54].[H][O:37][P:38](=[O:39])([O:40][H:60])[O:41][H:61]
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-E766 - Reaction Operator E
[#7:11]-[#6@@:12](-[#6:13]-[#6:14]-[#6:15](=[#8:16])-[#8]-[H])(-[#6:18])-[H:58].[#7:1](-[#6:2])(-[H:70])-[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])-[#8:43]-[#15:44])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H]>>[#7:1](-[#6:2])(-[#6:15](-[#6:14]-[#6:13]-[#6@:12](-[#7:11])(-[#6:18])-[H:58])=[#8:16])-[H:70].[#8:43](-[#15:44])-[H]
EVODEX.1-C175 - Reaction Operator C
[H]-[#8]-[#6:17].[H]-[#7:20].[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])-[#8:56]>>[#6:17]-[#7:20].[H]-[#8:56]
EVODEX.1-N87 - Reaction Operator N
[H]-[#8]-[#6:17](-[#6:16])=[#8:18].[H]-[#7:20](-[#6@:21])-[H:93].[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])-[#8:56]-[#15:57]>>[#6:16]-[#6:17](=[#8:18])-[#7:20](-[#6@:21])-[H:93].[H]-[#8:56]-[#15:57]
EVODEX.1-Em40 - Reaction Operator Em
[H]-[#8]-[#6:46](-[#6:44])=[#8:47].[H]-[#7:49]-[#6:50].[#8]-[#15](=[#8])(-[#8])-[#8:81]-[#15:78]>>[#6:44]-[#6:46](=[#8:47])-[#7:49]-[#6:50].[H]-[#8:81]-[#15:78]
EVODEX.1-Cm59 - Reaction Operator Cm
[#8]-[#6:46].[H]-[#7:49].[#15]-[#8:81]>>[#6:46]-[#7:49].[H]-[#8:81]
EVODEX.1-Nm45 - Reaction Operator Nm
[H]-[#8]-[#6:46](-[#6:44])=[#8:47].[H]-[#7:49]-[#6:50].[#8]-[#15](=[#8])(-[#8])-[#8:81]-[#15:78]>>[#6:44]-[#6:46](=[#8:47])-[#7:49]-[#6:50].[H]-[#8:81]-[#15:78]
Source Full Reactions
EVODEX.1-R7666
[H][N:4]([C:3]([C:2]([C:1]([H:52])([H:53])[H:54])([H:50])[H:51])([H:48])[H:49])[H:46].[N:15]([C:16]1:[N:17]:[C:18]([H:55]):[N:19]:[C:20]2:[C:21]:1:[N:22]:[C:23]([H:56]):[N:24]:2[C@:25]1([H:57])[O:26][C@@:27]([C:28]([O:29][P:30](=[O:31])([O:32][H:58])[O:33][P:34](=[O:35])([O:36][H:59])[O:37][P:38](=[O:39])([O:40][H:60])[O:41][H:61])([H:62])[H:63])([H:64])[C@:42]([O:43][H:65])([H:66])[C@:44]1([O:45][H:67])[H:68])([H:69])[H:70].[N:5]([C@@:6]([C:7]([C:8]([C:9](=[O:10])[O:11][H:71])([H:72])[H:73])([H:74])[H:75])([C:12](=[O:13])[O:14][H:76])[H:77])([H:78])[H:79]>>[C:1]([C:2]([C:3]([N:4]([C:9]([C:8]([C:7]([C@:6]([N:5]([H:78])[H:79])([C:12](=[O:13])[O:14][H:76])[H:77])([H:74])[H:75])([H:72])[H:73])=[O:10])[H:46])([H:48])[H:49])([H:50])[H:51])([H:52])([H:53])[H:54].[O:11]([P:34]([O:33][P:30]([O:29][C:28]([C@@:27]1([H:64])[O:26][C@:25]([N:24]2:[C:20]3:[N:19]:[C:18]([H:55]):[N:17]:[C:16]([N:15]([H:69])[H:70]):[C:21]:3:[N:22]:[C:23]:2[H:56])([H:57])[C@@:44]([O:45][H:67])([H:68])[C@@:42]1([O:43][H:65])[H:66])([H:62])[H:63])(=[O:31])[O:32][H:58])(=[O:35])[O:36][H:59])[H:71].[H][O:37][P:38](=[O:39])([O:40][H:60])[O:41][H:61]