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:41][P:42](=[O:43])([O:44][H:62])[O:45][H:63].[H]O[C:16]([C@:14]([C:13]([C:12]([C:11]([N:10]([C:8](=[N:7][H:86])[N:9]([H:73])[H:74])[H:85])([H:83])[H:84])([H:81])[H:82])([H:79])[H:80])([N:15]([H:75])[H:76])[H:78])=[O:17]>>[H]OC(=O)[C@@]([H])(N([H])[C:16]([C@:14]([C:13]([C:12]([C:11]([N:10]([C:8](=[N:7][H:86])[N:9]([H:73])[H:74])[H:85])([H:83])[H:84])([H:81])[H:82])([H:79])[H:80])([N:15]([H:75])[H:76])[H:78])=[O:17])C([H])([H])[H].[H][O:41][P:42](=[O:43])([O:44][H:62])[O:45][H:63]
Derived Operators
EVODEX.1-F448 - Elemental Balance
| P | -2 |
| O | -8 |
| C | -7 |
| N | -4 |
| H | -8 |
EVODEX.1-M431 - Mass Difference
-337.98184
EVODEX.1-E1257 - 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])-[#8:73]-[#15:74])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H]>>[#6:42](-[#6@:40])(=[#8:43])-[#7](-[#6@@](-[#6](-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H].[#8:73](-[#15:74])-[H]
EVODEX.1-C800 - Reaction Operator C
[H]-[#8]-[#6:7].[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])-[#8:38]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:7])-[#6](-[H])(-[H])-[H].[H]-[#8:38]
EVODEX.1-N1011 - Reaction Operator N
[H]-[#8]-[#6:7](-[#6@:5])=[#8:8].[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])-[#8:38]-[#15:39]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:7](-[#6@:5])=[#8:8])-[#6](-[H])(-[H])-[H].[H]-[#8:38]-[#15:39]
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-R7746
[H][N:3]([C@@:2]([C:1]([H:54])([H:55])[H:56])([C:4](=[O:5])[O:6][H:52])[H:53])[H:50].[N:19]([C:20]1:[N:21]:[C:22]([H:57]):[N:23]:[C:24]2:[C:25]:1:[N:26]:[C:27]([H:58]):[N:28]:2[C@:29]1([H:59])[O:30][C@@:31]([C:32]([O:33][P:34](=[O:35])([O:36][H:60])[O:37][P:38](=[O:39])([O:40][H:61])[O:41][P:42](=[O:43])([O:44][H:62])[O:45][H:63])([H:64])[H:65])([H:66])[C@:46]([O:47][H:67])([H:68])[C@:48]1([O:49][H:69])[H:70])([H:71])[H:72].[N:7](=[C:8]([N:9]([H:73])[H:74])[N:10]([C:11]([C:12]([C:13]([C@:14]([N:15]([H:75])[H:76])([C:16](=[O:17])[O:18][H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])[H:85])[H:86]>>[C:1]([C@:2]([N:3]([C:16]([C@:14]([C:13]([C:12]([C:11]([N:10]([C:8](=[N:7][H:86])[N:9]([H:73])[H:74])[H:85])([H:83])[H:84])([H:81])[H:82])([H:79])[H:80])([N:15]([H:75])[H:76])[H:78])=[O:17])[H:50])([C:4](=[O:5])[O:6][H:52])[H:53])([H:54])([H:55])[H:56].[O:18]([P:38]([O:37][P:34]([O:33][C:32]([C@@:31]1([H:66])[O:30][C@:29]([N:28]2:[C:24]3:[N:23]:[C:22]([H:57]):[N:21]:[C:20]([N:19]([H:71])[H:72]):[C:25]:3:[N:26]:[C:27]:2[H:58])([H:59])[C@@:48]([O:49][H:69])([H:70])[C@@:46]1([O:47][H:67])[H:68])([H:64])[H:65])(=[O:35])[O:36][H:60])(=[O:39])[O:40][H:61])[H:77].[H][O:41][P:42](=[O:43])([O:44][H:62])[O:45][H:63]