EVODEX.1-P2305 - Partial Reaction

SMIRKS

[H][O:8][C:7]1:[C:6]([H:51]):[C:5]([H:50]):[C:4]([C:3]([C:2](=[C:1]([H:60])[H:61])[H:59])([H:57])[H:58]):[C:12]([H:56]):[C:9]:1[O:10][C:11]([H:53])([H:54])[H:55].[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):C([H]):C(=O):N([H]):C:2=O)O[C@]1([H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])O[C@@:18]1([H:77])[O:17][C@@:16]([C:14](=[O:13])[O:15][H:62])([H:63])[C@:48]([O:49][H:82])([H:83])[C@@:46]([O:47][H:80])([H:81])[C@:44]1([O:45][H:78])[H:79]>>[C:1](=[C:2]([C:3]([C:4]1:[C:5]([H:50]):[C:6]([H:51]):[C:7]([O:8][C@:18]2([H:77])[O:17][C@@:16]([C:14](=[O:13])[O:15][H:62])([H:63])[C@:48]([O:49][H:82])([H:83])[C@@:46]([O:47][H:80])([H:81])[C@:44]2([O:45][H:78])[H:79]):[C:9]([O:10][C:11]([H:53])([H:54])[H:55]):[C:12]:1[H:56])([H:57])[H:58])[H:59])([H:60])[H:61]

Derived Operators

EVODEX.1-F328 - Elemental Balance

P	-2
O	-12
C	-9
N	-2
H	-14

EVODEX.1-M18 - Mass Difference

-404.00222

EVODEX.1-C64 - Reaction Operator C

[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#6](-[H]):[#6](=[#8]):[#7](-[H]):[#6]:2=[#8])-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6@@:19].[H]-[#8:53]>>[#8:53]-[#6@@:19]

EVODEX.1-N23 - Reaction Operator N

EVODEX.1-Em13 - Reaction Operator Em

[#15]-[#8]-[#6:19](-[#8:20])-[#6:26].[H]-[#8:53]-[#6:52]>>[#6:19](-[#8:53]-[#6:52])(-[#8:20])-[#6:26]

EVODEX.1-Cm6 - Reaction Operator Cm

[H]-[#8:7].[#8]-[#6:11]>>[#8:7]-[#6:11]

EVODEX.1-Nm17 - Reaction Operator Nm

[#15]-[#8]-[#6:19](-[#8:20])-[#6:26].[H]-[#8:53]-[#6:52]>>[#6:19](-[#8:53]-[#6:52])(-[#8:20])-[#6:26]

Source Full Reactions

EVODEX.1-R3032

[H][O:8][C:7]1:[C:6]([H:51]):[C:5]([H:50]):[C:4]([C:3]([C:2](=[C:1]([H:60])[H:61])[H:59])([H:57])[H:58]):[C:12]([H:56]):[C:9]:1[O:10][C:11]([H:53])([H:54])[H:55].[O:13]=[C:14]([O:15][H:62])[C@@:16]1([H:63])[O:17][C@@:18]([O:19][P:20](=[O:21])([O:22][H:64])[O:23][P:24](=[O:25])([O:26][H:65])[O:27][C:28]([C@@:29]2([H:66])[O:30][C@:31]([N:32]3:[C:33]([H:67]):[C:34]([H:68]):[C:35](=[O:36]):[N:37]([H:69]):[C:38]:3=[O:39])([H:70])[C@@:40]([O:41][H:71])([H:72])[C@@:42]2([O:43][H:73])[H:74])([H:75])[H:76])([H:77])[C@@:44]([O:45][H:78])([H:79])[C@:46]([O:47][H:80])([H:81])[C@@:48]1([O:49][H:82])[H:83]>>[C:1](=[C:2]([C:3]([C:4]1:[C:5]([H:50]):[C:6]([H:51]):[C:7]([O:8][C@:18]2([H:77])[O:17][C@@:16]([C:14](=[O:13])[O:15][H:62])([H:63])[C@:48]([O:49][H:82])([H:83])[C@@:46]([O:47][H:80])([H:81])[C@:44]2([O:45][H:78])[H:79]):[C:9]([O:10][C:11]([H:53])([H:54])[H:55]):[C:12]:1[H:56])([H:57])[H:58])[H:59])([H:60])[H:61].[H][O:19][P:20](=[O:21])([O:22][H:64])[O:23][P:24](=[O:25])([O:26][H:65])[O:27][C:28]([C@@:29]1([H:66])[O:30][C@:31]([N:32]2:[C:33]([H:67]):[C:34]([H:68]):[C:35](=[O:36]):[N:37]([H:69]):[C:38]:2=[O:39])([H:70])[C@@:40]([O:41][H:71])([H:72])[C@@:42]1([O:43][H:73])[H:74])([H:75])[H:76]