EVODEX.1-P2309 - Partial Reaction

SMIRKS

[H][O:10][C:8]([C:4]([C:3]([C:2]([C:1]([H:61])([H:62])[H:63])([H:59])[H:60])([H:57])[H:58])([C:5]([C:6]([C:7]([H:48])([H:49])[H:50])([H:51])[H:52])([H:53])[H:54])[H:56])=[O:9]>>[H]OC(=O)[C@@]1([H])O[C@@]([H])([O:10][C:8]([C:4]([C:3]([C:2]([C:1]([H:61])([H:62])[H:63])([H:59])[H:60])([H:57])[H:58])([C:5]([C:6]([C:7]([H:48])([H:49])[H:50])([H:51])[H:52])([H:53])[H:54])[H:56])=[O:9])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

Derived Operators

EVODEX.1-F150 - Elemental Balance

C	6
O	6
H	8

EVODEX.1-M557 - Mass Difference

176.03204

EVODEX.1-E813 - Reaction Operator E

[#6:1]-[#8:2]-[H]>>[#6:1]-[#8:2]-[#6@@]1(-[H])-[#8]-[#6@](-[#6](=[#8])-[#8]-[H])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[H])-[H]

EVODEX.1-C379 - Reaction Operator C

[H]-[#8:52]>>[H]-[#8]-[#6](=[#8])-[#6@@]1(-[H])-[#8]-[#6@@](-[H])(-[#8:52])-[#6@](-[H])(-[#8]-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@]-1(-[H])-[#8]-[H]

EVODEX.1-N451 - Reaction Operator N

[H]-[#8:52]-[#6:51]>>[H]-[#8]-[#6](=[#8])-[#6@@]1(-[H])-[#8]-[#6@@](-[H])(-[#8:52]-[#6:51])-[#6@](-[H])(-[#8]-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@]-1(-[H])-[#8]-[H]

EVODEX.1-Em12 - Reaction Operator Em

[H]-[#8:36]-[#6:37]>>[#8]-[#6](-[H])(-[#8:36]-[#6:37])-[#6]

EVODEX.1-Cm7 - Reaction Operator Cm

[H]-[#8:28]>>[#6]-[#8:28]

EVODEX.1-Nm16 - Reaction Operator Nm

[H]-[#8:36]-[#6:37]>>[#8]-[#6](-[H])(-[#8:36]-[#6:37])-[#6]

Source Full Reactions

EVODEX.1-R3036

[H][O:10][C:8]([C:4]([C:3]([C:2]([C:1]([H:61])([H:62])[H:63])([H:59])[H:60])([H:57])[H:58])([C:5]([C:6]([C:7]([H:48])([H:49])[H:50])([H:51])[H:52])([H:53])[H:54])[H:56])=[O:9].[O:11]=[C:12]([O:13][H:64])[C@@:14]1([H:65])[O:15][C@@:16]([O:17][P:18](=[O:19])([O:20][H:66])[O:21][P:22](=[O:23])([O:24][H:67])[O:25][C:26]([C@@:27]2([H:68])[O:28][C@:29]([N:30]3:[C:31]([H:69]):[C:32]([H:70]):[C:33](=[O:34]):[N:35]([H:71]):[C:36]:3=[O:37])([H:72])[C@@:38]([O:39][H:73])([H:74])[C@@:40]2([O:41][H:75])[H:76])([H:77])[H:78])([H:79])[C@@:42]([O:43][H:80])([H:81])[C@:44]([O:45][H:82])([H:83])[C@@:46]1([O:47][H:84])[H:85]>>[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C:7]([H:48])([H:49])[H:50])([H:51])[H:52])([H:53])[H:54])([C:8](=[O:9])[O:10][C@:16]1([H:79])[O:15][C@@:14]([C:12](=[O:11])[O:13][H:64])([H:65])[C@:46]([O:47][H:84])([H:85])[C@@:44]([O:45][H:82])([H:83])[C@:42]1([O:43][H:80])[H:81])[H:56])([H:57])[H:58])([H:59])[H:60])([H:61])([H:62])[H:63].[H][O:17][P:18](=[O:19])([O:20][H:66])[O:21][P:22](=[O:23])([O:24][H:67])[O:25][C:26]([C@@:27]1([H:68])[O:28][C@:29]([N:30]2:[C:31]([H:69]):[C:32]([H:70]):[C:33](=[O:34]):[N:35]([H:71]):[C:36]:2=[O:37])([H:72])[C@@:38]([O:39][H:73])([H:74])[C@@:40]1([O:41][H:75])[H:76])([H:77])[H:78]