EVODEX.1-P2347 - Partial Reaction

SMIRKS

[H][O:4][C:3]1:[C:2](=[O:1]):[C:18]2:[C:13](:[O:12]:[C:5]:1[C:6]1:[C:7]([H:80]):[C:8]([H:81]):[C:9]([H:82]):[C:10]([H:83]):[C:11]:1[H:84]):[C:14]([H:85]):[C:15]([H:86]):[C:16]([H:87]):[C:17]:2[H:88]>>[H]OC([H])([H])[C@@]1([H])O[C@@]([H])([O:4][C:3]2:[C:2](=[O:1]):[C:18]3:[C:13](:[O:12]:[C:5]:2[C:6]2:[C:7]([H:80]):[C:8]([H:81]):[C:9]([H:82]):[C:10]([H:83]):[C:11]:2[H:84]):[C:14]([H:85]):[C:15]([H:86]):[C:16]([H:87]):[C:17]:3[H:88])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

Derived Operators

EVODEX.1-F44 - Elemental Balance

O	5
C	6
H	10

EVODEX.1-M15 - Mass Difference

162.0528

EVODEX.1-E525 - Reaction Operator E

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

EVODEX.1-C24 - Reaction Operator C

[H]-[#8:20]>>[H]-[#8]-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6](-[H])(-[#8:20])-[#6@@](-[H])(-[#8]-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@]-1(-[H])-[#8]-[H]

EVODEX.1-N9 - Reaction Operator N

[H]-[#8:48]-[#6@:47]>>[H]-[#8]-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@@](-[H])(-[#8:48]-[#6@:47])-[#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-R3070

[O:19]=[C:20]1:[C:21]([H:55]):[C:22]([H:56]):[N:23]([C@:24]2([H:57])[O:25][C@@:26]([C:27]([O:28][P:29](=[O:30])([O:31][H:58])[O:32][P:33](=[O:34])([O:35][H:59])[O:36][C@@:37]3([H:60])[O:38][C@@:39]([C:40]([O:41][H:61])([H:62])[H:63])([H:64])[C@:42]([O:43][H:65])([H:66])[C@@:44]([O:45][H:67])([H:68])[C@:46]3([O:47][H:69])[H:70])([H:71])[H:72])([H:73])[C@:48]([O:49][H:74])([H:75])[C@:50]2([O:51][H:76])[H:77]):[C:52](=[O:53]):[N:54]:1[H:78].[H][O:4][C:3]1:[C:2](=[O:1]):[C:18]2:[C:13](:[O:12]:[C:5]:1[C:6]1:[C:7]([H:80]):[C:8]([H:81]):[C:9]([H:82]):[C:10]([H:83]):[C:11]:1[H:84]):[C:14]([H:85]):[C:15]([H:86]):[C:16]([H:87]):[C:17]:2[H:88]>>[H][O:36][P:33]([O:32][P:29]([O:28][C:27]([C@@:26]1([H:73])[O:25][C@:24]([N:23]2:[C:22]([H:56]):[C:21]([H:55]):[C:20](=[O:19]):[N:54]([H:78]):[C:52]:2=[O:53])([H:57])[C@@:50]([O:51][H:76])([H:77])[C@@:48]1([O:49][H:74])[H:75])([H:71])[H:72])(=[O:30])[O:31][H:58])(=[O:34])[O:35][H:59].[O:1]=[C:2]1:[C:3]([O:4][C@:37]2([H:60])[O:38][C@@:39]([C:40]([O:41][H:61])([H:62])[H:63])([H:64])[C@:42]([O:43][H:65])([H:66])[C@@:44]([O:45][H:67])([H:68])[C@:46]2([O:47][H:69])[H:70]):[C:5]([C:6]2:[C:7]([H:80]):[C:8]([H:81]):[C:9]([H:82]):[C:10]([H:83]):[C:11]:2[H:84]):[O:12]:[C:13]2:[C:14]([H:85]):[C:15]([H:86]):[C:16]([H:87]):[C:17]([H:88]):[C:18]:1:2