SMIRKS
[H][N:3]([C@@:2]([C:1]([H:55])([H:56])[H:57])([C:4](=[O:5])[O:6][H:53])[H:54])[H:51].[N:7]([C@@:8]([C:9]([C:10]1:[C:11]([H:74]):[C:12]([H:75]):[C:13]([O:14][H:76]):[C:15]([H:77]):[C:16]:1[H:78])([H:79])[H:80])([C:17](=[O:18])[O:19][H:81])[H:82])([H:83])[H:84]>>[C:1]([C@:2]([N:3]([C:17]([C@@:8]([N:7]([H:83])[H:84])([C:9]([C:10]1:[C:11]([H:74]):[C:12]([H:75]):[C:13]([O:14][H:76]):[C:15]([H:77]):[C:16]:1[H:78])([H:79])[H:80])[H:82])=[O:18])[H:51])([C:4](=[O:5])[O:6][H:53])[H:54])([H:55])([H:56])[H:57].[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:19][H:81]
Derived Operators
EVODEX.1-F112 - Elemental Balance
| P | 2 |
| O | 9 |
| C | 10 |
| N | 5 |
| H | 13 |
EVODEX.1-M32 - Mass Difference
409.01899
EVODEX.1-E718 - Reaction Operator E
[#6:2]-[#6:3](=[#8:4])-[#8:5]-[H:51].[#7:6](-[#6@:7])(-[H:84])-[H]>>[#6:2]-[#6:3](=[#8:4])-[#7:6](-[#6@:7])-[H:84].[#8:5](-[#15](-[#8]-[#15](-[#8]-[#6](-[#6@@]1(-[H])-[#8]-[#6@](-[#7]2:[#6]3:[#7]:[#6](-[H]):[#7]:[#6](-[#7](-[H])-[H]):[#6]:3:[#7]:[#6]:2-[H])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[H])-[H])(-[H])-[H])(=[#8])-[#8]-[H])(=[#8])-[#8]-[H])-[H:51]
EVODEX.1-C1031 - Reaction Operator C
[H]-[#7:5]-[#6@@:4].[#6:15]-[#8:17]>>[#7:5](-[#6@:4])-[#6:15].[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])-[#8:17]
EVODEX.1-N1285 - Reaction Operator N
[H]-[#7:5](-[#6@@:4](-[#6:2])(-[#6:6])-[H:55])-[H:52].[#6:15](-[#6@:13])(=[#8:16])-[#8:17]-[H:62]>>[#6:2]-[#6@:4](-[#7:5](-[#6:15](-[#6@:13])=[#8:16])-[H:52])(-[#6:6])-[H:55].[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])-[#8:17]-[H:62]
EVODEX.1-Em41 - Reaction Operator Em
[#6:40]-[#6:42](=[#8:43])-[#8:44].[H]-[#7:49]-[#6:48]>>[#6:40]-[#6:42](=[#8:43])-[#7:49]-[#6:48].[#8]-[#15](=[#8])(-[#8])-[#8:44]
EVODEX.1-Nm46 - Reaction Operator Nm
[#6:40]-[#6:42](=[#8:43])-[#8:44].[H]-[#7:49]-[#6:48]>>[#6:40]-[#6:42](=[#8:43])-[#7:49]-[#6:48].[#8]-[#15](=[#8])(-[#8])-[#8:44]
Source Full Reactions
EVODEX.1-R7852
[H][N:3]([C@@:2]([C:1]([H:55])([H:56])[H:57])([C:4](=[O:5])[O:6][H:53])[H:54])[H:51].[N:20]([C:21]1:[N:22]:[C:23]([H:58]):[N:24]:[C:25]2:[C:26]:1:[N:27]:[C:28]([H:59]):[N:29]:2[C@:30]1([H:60])[O:31][C@@:32]([C:33]([O:34][P:35](=[O:36])([O:37][H:61])[O:38][P:39](=[O:40])([O:41][H:62])[O:42][P:43](=[O:44])([O:45][H:63])[O:46][H:64])([H:65])[H:66])([H:67])[C@:47]([O:48][H:68])([H:69])[C@:49]1([O:50][H:70])[H:71])([H:72])[H:73].[N:7]([C@@:8]([C:9]([C:10]1:[C:11]([H:74]):[C:12]([H:75]):[C:13]([O:14][H:76]):[C:15]([H:77]):[C:16]:1[H:78])([H:79])[H:80])([C:17](=[O:18])[O:19][H:81])[H:82])([H:83])[H:84]>>[C:1]([C@:2]([N:3]([C:17]([C@@:8]([N:7]([H:83])[H:84])([C:9]([C:10]1:[C:11]([H:74]):[C:12]([H:75]):[C:13]([O:14][H:76]):[C:15]([H:77]):[C:16]:1[H:78])([H:79])[H:80])[H:82])=[O:18])[H:51])([C:4](=[O:5])[O:6][H:53])[H:54])([H:55])([H:56])[H:57].[O:19]([P:39]([O:38][P:35]([O:34][C:33]([C@@:32]1([H:67])[O:31][C@:30]([N:29]2:[C:25]3:[N:24]:[C:23]([H:58]):[N:22]:[C:21]([N:20]([H:72])[H:73]):[C:26]:3:[N:27]:[C:28]:2[H:59])([H:60])[C@@:49]([O:50][H:70])([H:71])[C@@:47]1([O:48][H:68])[H:69])([H:65])[H:66])(=[O:36])[O:37][H:61])(=[O:40])[O:41][H:62])[H:81].[H][O:42][P:43](=[O:44])([O:45][H:63])[O:46][H:64]