EVODEX.1-P4317 - Partial Reaction

SMIRKS

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])([O:5][C@@:4]2([H:52])[C@@:3]([C:2](=[C:1]([H:72])[H:73])[H:71])([H:40])[C@@:23]([C:24]([C@@:25]3([H:55])[C:26]4:[N:27]([H:56]):[C:28]5:[C:29]([H:57]):[C:30]([H:58]):[C:31]([H:59]):[C:32]([H:60]):[C:33]:5:[C:34]:4[C:35]([H:61])([H:62])[C:36]([H:63])([H:64])[N:37]3[C:38]([H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[C:19]([C:20](=[O:21])[O:22][H:54])=[C:18]([H:53])[O:17]2)[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]>>[H][O:5][C:4]1([H:52])[C@@:3]([C:2](=[C:1]([H:72])[H:73])[H:71])([H:40])[C@@:23]([C:24]([C@@:25]2([H:55])[C:26]3:[N:27]([H:56]):[C:28]4:[C:29]([H:57]):[C:30]([H:58]):[C:31]([H:59]):[C:32]([H:60]):[C:33]:4:[C:34]:3[C:35]([H:61])([H:62])[C:36]([H:63])([H:64])[N:37]2[C:38]([H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[C:19]([C:20](=[O:21])[O:22][H:54])=[C:18]([H:53])[O:17]1

Derived Operators

EVODEX.1-F43 - Elemental Balance

O	-5
C	-6
H	-10

EVODEX.1-M30 - Mass Difference

-162.0528

EVODEX.1-E522 - Reaction Operator E

[#6:3]-[#6@@:4](-[#8:5]-[#6@]1(-[H])-[#8]-[#6@@](-[#6](-[#8]-[H])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H:50])-[#8:17]>>[#6:3]-[#6:4](-[#8:5]-[H])(-[H:50])-[#8:17]

EVODEX.1-C168 - Reaction Operator C

[H]-[#8]-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@@](-[H])(-[#8]-[#6@@:7])-[#6@](-[H])(-[#8]-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@@]-1(-[H])-[#8]-[H]>>[H]-[#8]-[#6@:7]

EVODEX.1-N455 - Reaction Operator N

[H]-[#8]-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@@](-[H])(-[#8]-[#6@:4](-[H:37])(-[#6:3])-[#8:17])-[#6@](-[H])(-[#8]-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@]-1(-[H])-[#8]-[H]>>[H]-[#8]-[#6@@:4](-[H:37])(-[#6:3])-[#8:17]

EVODEX.1-Em15 - Reaction Operator Em

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

EVODEX.1-Cm8 - Reaction Operator Cm

[#6]-[#8:2]>>[H]-[#8:2]

EVODEX.1-Nm18 - Reaction Operator Nm

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

Source Full Reactions

EVODEX.1-R5163

[C:1](=[C:2]([C@@:3]1([H:40])[C@@:4]([O:5][C@:6]2([H:41])[O:7][C@@:8]([C:9]([O:10][H:42])([H:43])[H:44])([H:45])[C@:11]([O:12][H:46])([H:47])[C@@:13]([O:14][H:48])([H:49])[C@:15]2([O:16][H:50])[H:51])([H:52])[O:17][C:18]([H:53])=[C:19]([C:20](=[O:21])[O:22][H:54])[C@:23]1([C:24]([C@@:25]1([H:55])[C:26]2:[N:27]([H:56]):[C:28]3:[C:29]([H:57]):[C:30]([H:58]):[C:31]([H:59]):[C:32]([H:60]):[C:33]:3:[C:34]:2[C:35]([H:61])([H:62])[C:36]([H:63])([H:64])[N:37]1[C:38]([H:65])([H:66])[H:67])([H:68])[H:69])[H:70])[H:71])([H:72])[H:73].[H][O:39][H:74]>>[C@@:6]1([O:39][H:74])([H:41])[O:7][C@@:8]([C:9]([O:10][H:42])([H:43])[H:44])([H:45])[C@:11]([O:12][H:46])([H:47])[C@@:13]([O:14][H:48])([H:49])[C@:15]1([O:16][H:50])[H:51].[H][O:5][C:4]1([H:52])[C@@:3]([C:2](=[C:1]([H:72])[H:73])[H:71])([H:40])[C@@:23]([C:24]([C@@:25]2([H:55])[C:26]3:[N:27]([H:56]):[C:28]4:[C:29]([H:57]):[C:30]([H:58]):[C:31]([H:59]):[C:32]([H:60]):[C:33]:4:[C:34]:3[C:35]([H:61])([H:62])[C:36]([H:63])([H:64])[N:37]2[C:38]([H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[C:19]([C:20](=[O:21])[O:22][H:54])=[C:18]([H:53])[O:17]1