SMIRKS
[H]O[C:16]([C@:14]([C:13]([C:11]([N:10]([H:69])[H:70])=[O:12])([H:67])[H:68])([N:15]([H:63])[H:64])[H:66])=[O:17].[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:76])[O:45][H:77]>>[H]OC(=O)[C@@]([H])(N([H])[C:16]([C@:14]([C:13]([C:11]([N:10]([H:69])[H:70])=[O:12])([H:67])[H:68])([N:15]([H:63])[H:64])[H:66])=[O:17])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H].[H][O:41][P:42](=[O:43])([O:44][H:76])[O:45][H:77]
Derived Operators
EVODEX.1-F452 - Elemental Balance
| P | -2 |
| O | -8 |
| C | -4 |
| N | -4 |
| H | -2 |
EVODEX.1-M435 - Mass Difference
-295.93486
EVODEX.1-E1261 - 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])-[#8:76]-[#15:77])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H]>>[#6:42](-[#6@:40])(=[#8:43])-[#7](-[#6@@](-[#6@](-[#6](-[#6](-[H])(-[H])-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H].[#8:76](-[#15:77])-[H]
EVODEX.1-C835 - Reaction Operator C
[H]-[#8]-[#6:22].[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])-[#8:47]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:22])-[#6@@](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[H].[H]-[#8:47]
EVODEX.1-N1046 - Reaction Operator N
[H]-[#8]-[#6:22](-[#6@@:11])=[#8:23].[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])-[#8:47]-[#15:48]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:22](-[#6@@:11])=[#8:23])-[#6@@](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[H].[H]-[#8:47]-[#15:48]
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-R7753
[H][N:6]([C@@:5]([C@:3]([C:2]([C:1]([H:60])([H:61])[H:62])([H:58])[H:59])([C:4]([H:50])([H:51])[H:52])[H:57])([C:7](=[O:8])[O:9][H:55])[H:56])[H:53].[N:10]([C:11](=[O:12])[C:13]([C@:14]([N:15]([H:63])[H:64])([C:16](=[O:17])[O:18][H:65])[H:66])([H:67])[H:68])([H:69])[H:70].[N:19]([C:20]1:[N:21]:[C:22]([H:71]):[N:23]:[C:24]2:[C:25]:1:[N:26]:[C:27]([H:72]):[N:28]:2[C@:29]1([H:73])[O:30][C@@:31]([C:32]([O:33][P:34](=[O:35])([O:36][H:74])[O:37][P:38](=[O:39])([O:40][H:75])[O:41][P:42](=[O:43])([O:44][H:76])[O:45][H:77])([H:78])[H:79])([H:80])[C@:46]([O:47][H:81])([H:82])[C@:48]1([O:49][H:83])[H:84])([H:85])[H:86]>>[C:1]([C:2]([C@:3]([C:4]([H:50])([H:51])[H:52])([C@:5]([N:6]([C:16]([C@:14]([C:13]([C:11]([N:10]([H:69])[H:70])=[O:12])([H:67])[H:68])([N:15]([H:63])[H:64])[H:66])=[O:17])[H:53])([C:7](=[O:8])[O:9][H:55])[H:56])[H:57])([H:58])[H:59])([H:60])([H:61])[H:62].[O:18]([P:38]([O:37][P:34]([O:33][C:32]([C@@:31]1([H:80])[O:30][C@:29]([N:28]2:[C:24]3:[N:23]:[C:22]([H:71]):[N:21]:[C:20]([N:19]([H:85])[H:86]):[C:25]:3:[N:26]:[C:27]:2[H:72])([H:73])[C@@:48]([O:49][H:83])([H:84])[C@@:46]1([O:47][H:81])[H:82])([H:78])[H:79])(=[O:35])[O:36][H:74])(=[O:39])[O:40][H:75])[H:65].[H][O:41][P:42](=[O:43])([O:44][H:76])[O:45][H:77]