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:46][P:47](=[O:48])([O:49][H:71])[O:50][H:72].[H]O[C:21]([C@@:10]([N:9]([H:92])[H:93])([C:11]([C:12]1:[C:13]([H:82]):[N:14]([H:83]):[C:15]2:[C:16]([H:84]):[C:17]([H:85]):[C:18]([H:86]):[C:19]([H:87]):[C:20]:1:2)([H:88])[H:89])[H:91])=[O:22]>>[H]OC(=O)[C@@]([H])(N([H])[C:21]([C@@:10]([N:9]([H:92])[H:93])([C:11]([C:12]1:[C:13]([H:82]):[N:14]([H:83]):[C:15]2:[C:16]([H:84]):[C:17]([H:85]):[C:18]([H:86]):[C:19]([H:87]):[C:20]:1:2)([H:88])[H:89])[H:91])=[O:22])C([H])(C([H])([H])[H])C([H])([H])[H].[H][O:46][P:47](=[O:48])([O:49][H:71])[O:50][H:72]
Derived Operators
EVODEX.1-F558 - Elemental Balance
| P | -2 |
| O | -8 |
| C | -5 |
| N | -4 |
| H | -4 |
EVODEX.1-M526 - Mass Difference
-309.95052
EVODEX.1-E1381 - 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])(-[#6](-[H])(-[H])-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H].[#8:75](-[#15:76])-[H]
EVODEX.1-C827 - 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](=[#8])(-[#8]-[H])-[#8:42].[H]-[#8]-[#6:17]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:17])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H].[H]-[#8:42]
EVODEX.1-N1038 - 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](=[#8])(-[#8]-[H])-[#8:42]-[#15:43].[H]-[#8]-[#6:17](-[#6@@:10])=[#8:18]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:17](-[#6@@:10])=[#8:18])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H].[H]-[#8:42]-[#15:43]
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-R7814
[H][N:5]([C@@:4]([C:2]([C:1]([H:63])([H:64])[H:65])([C:3]([H:55])([H:56])[H:57])[H:62])([C:6](=[O:7])[O:8][H:60])[H:61])[H:58].[N:24]([C:25]1:[N:26]:[C:27]([H:66]):[N:28]:[C:29]2:[C:30]:1:[N:31]:[C:32]([H:67]):[N:33]:2[C@:34]1([H:68])[O:35][C@@:36]([C:37]([O:38][P:39](=[O:40])([O:41][H:69])[O:42][P:43](=[O:44])([O:45][H:70])[O:46][P:47](=[O:48])([O:49][H:71])[O:50][H:72])([H:73])[H:74])([H:75])[C@:51]([O:52][H:76])([H:77])[C@:53]1([O:54][H:78])[H:79])([H:80])[H:81].[N:9]([C@@:10]([C:11]([C:12]1:[C:13]([H:82]):[N:14]([H:83]):[C:15]2:[C:16]([H:84]):[C:17]([H:85]):[C:18]([H:86]):[C:19]([H:87]):[C:20]:1:2)([H:88])[H:89])([C:21](=[O:22])[O:23][H:90])[H:91])([H:92])[H:93]>>[C:1]([C:2]([C:3]([H:55])([H:56])[H:57])([C@:4]([N:5]([C:21]([C@@:10]([N:9]([H:92])[H:93])([C:11]([C:12]1:[C:13]([H:82]):[N:14]([H:83]):[C:15]2:[C:16]([H:84]):[C:17]([H:85]):[C:18]([H:86]):[C:19]([H:87]):[C:20]:1:2)([H:88])[H:89])[H:91])=[O:22])[H:58])([C:6](=[O:7])[O:8][H:60])[H:61])[H:62])([H:63])([H:64])[H:65].[O:23]([P:43]([O:42][P:39]([O:38][C:37]([C@@:36]1([H:75])[O:35][C@:34]([N:33]2:[C:29]3:[N:28]:[C:27]([H:66]):[N:26]:[C:25]([N:24]([H:80])[H:81]):[C:30]:3:[N:31]:[C:32]:2[H:67])([H:68])[C@@:53]([O:54][H:78])([H:79])[C@@:51]1([O:52][H:76])[H:77])([H:73])[H:74])(=[O:40])[O:41][H:69])(=[O:44])[O:45][H:70])[H:90].[H][O:46][P:47](=[O:48])([O:49][H:71])[O:50][H:72]