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])OP(=O)(O[H])[O:31][P:32](=[O:33])([O:34][H:63])[O:35][H:64].[H]O[C:41](=[O:40])[C@:43]1([H:75])[C:44]([H:76])([H:77])[C:45]([H:78])([H:79])[C:46]([H:80])([H:81])[C:47]([H:82])([H:83])[N:48]1[H:84]>>[H]OC(=O)[C@@]([H])(N([H])[C:41](=[O:40])[C@:43]1([H:75])[C:44]([H:76])([H:77])[C:45]([H:78])([H:79])[C:46]([H:80])([H:81])[C:47]([H:82])([H:83])[N:48]1[H:84])[C@]([H])(O[H])C([H])([H])[H].[H][O:31][P:32](=[O:33])([O:34][H:63])[O:35][H:64]
Derived Operators
EVODEX.1-F445 - Elemental Balance
| P | -2 |
| O | -7 |
| C | -6 |
| N | -4 |
| H | -6 |
EVODEX.1-M428 - Mass Difference
-307.97128000000004
EVODEX.1-E1254 - Reaction Operator E
[#6:42](-[#6@:40])(=[#8:43])-[#8]-[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])-[#8:75]-[#15:76])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H]>>[#6:42](-[#6@:40])(=[#8:43])-[#7](-[#6@@](-[#6@@](-[#6](-[H])(-[H])-[H])(-[#8]-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H].[#8:75](-[#15:76])-[H]
EVODEX.1-C841 - Reaction Operator C
[H]-[#8]-[#6:42].[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])-[#8:75]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:42])-[#6@](-[H])(-[#8]-[H])-[#6](-[H])(-[H])-[H].[H]-[#8:75]
EVODEX.1-N1052 - Reaction Operator N
[H]-[#8]-[#6:42](-[#6@:40])=[#8:43].[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])-[#8:75]-[#15:76]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:42](-[#6@:40])=[#8:43])-[#6@](-[H])(-[#8]-[H])-[#6](-[H])(-[H])-[H].[H]-[#8:75]-[#15:76]
EVODEX.1-Em23 - Reaction Operator Em
[H]-[#8]-[#6:42](-[#6:40])=[#8:43].[#8]-[#15](=[#8])(-[#8])-[#8:75]-[#15:76]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[H]-[#8:75]-[#15:76]
EVODEX.1-Nm23 - Reaction Operator Nm
[H]-[#8]-[#6:42](-[#6:40])=[#8:43].[#8]-[#15](=[#8])(-[#8])-[#8:75]-[#15:76]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[H]-[#8:75]-[#15:76]
Source Full Reactions
EVODEX.1-R7788
[H][N:5]([C@@:4]([C@@:2]([C:1]([H:55])([H:56])[H:57])([O:3][H:49])[H:54])([C:6](=[O:7])[O:8][H:52])[H:53])[H:50].[N:9]([C:10]1:[N:11]:[C:12]([H:58]):[N:13]:[C:14]2:[C:15]:1:[N:16]:[C:17]([H:59]):[N:18]:2[C@:19]1([H:60])[O:20][C@@:21]([C:22]([O:23][P:24](=[O:25])([O:26][H:61])[O:27][P:28](=[O:29])([O:30][H:62])[O:31][P:32](=[O:33])([O:34][H:63])[O:35][H:64])([H:65])[H:66])([H:67])[C@:36]([O:37][H:68])([H:69])[C@:38]1([O:39][H:70])[H:71])([H:72])[H:73].[O:40]=[C:41]([O:42][H:74])[C@:43]1([H:75])[C:44]([H:76])([H:77])[C:45]([H:78])([H:79])[C:46]([H:80])([H:81])[C:47]([H:82])([H:83])[N:48]1[H:84]>>[C:1]([C@@:2]([O:3][H:49])([C@:4]([N:5]([C:41](=[O:40])[C@:43]1([H:75])[C:44]([H:76])([H:77])[C:45]([H:78])([H:79])[C:46]([H:80])([H:81])[C:47]([H:82])([H:83])[N:48]1[H:84])[H:50])([C:6](=[O:7])[O:8][H:52])[H:53])[H:54])([H:55])([H:56])[H:57].[N:9]([C:10]1:[N:11]:[C:12]([H:58]):[N:13]:[C:14]2:[C:15]:1:[N:16]:[C:17]([H:59]):[N:18]:2[C@:19]1([H:60])[O:20][C@@:21]([C:22]([O:23][P:24](=[O:25])([O:26][H:61])[O:27][P:28](=[O:29])([O:30][H:62])[O:42][H:74])([H:65])[H:66])([H:67])[C@:36]([O:37][H:68])([H:69])[C@:38]1([O:39][H:70])[H:71])([H:72])[H:73].[H][O:31][P:32](=[O:33])([O:34][H:63])[O:35][H:64]