EVODEX.1-P3279 - Partial Reaction

SMIRKS

[H][O:46][C:45]([C@:44]1([H:78])[C@:42]([O:43][H:73])([H:74])[C:41]([H:71])([H:72])[C@@:37]([N:36]2:[C:35]([H:68]):[C:34]([H:67]):[C:33](=[O:32]):[N:50]([H:79]):[C:48]:2=[O:49])([C:38](=[C:39]([Br:40])[H:69])[H:70])[O:47]1)([H:76])[H:77]>>[H]OP(=O)(O[H])[O:46][C:45]([C@:44]1([H:78])[C@:42]([O:43][H:73])([H:74])[C:41]([H:71])([H:72])[C@@:37]([N:36]2:[C:35]([H:68]):[C:34]([H:67]):[C:33](=[O:32]):[N:50]([H:79]):[C:48]:2=[O:49])([C:38](=[C:39]([Br:40])[H:69])[H:70])[O:47]1)([H:76])[H:77]

Derived Operators

EVODEX.1-F273 - Elemental Balance

P	1
O	3
H	1

EVODEX.1-M13 - Mass Difference

79.96633

EVODEX.1-E1027 - Reaction Operator E

[#6:34]-[#6@@:35](-[#8:36])(-[H:62])-[#6@:37]-[#6:38]-[#8:39]-[H]>>[#15](=[#8])(-[#8]-[H])(-[#8]-[H])-[#8:39]-[#6:38]-[#6@:37]-[#6@:35](-[#8:36])(-[H:62])-[#6:34]

EVODEX.1-C15 - Reaction Operator C

[H]-[#8:18]>>[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:18]

EVODEX.1-N12 - Reaction Operator N

[H]-[#8:27]-[#6:26]>>[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:27]-[#6:26]

EVODEX.1-Em26 - Reaction Operator Em

[H]-[#8:34]-[#6:33]>>[#8]-[#15](=[#8])(-[#8])-[#8:34]-[#6:33]

EVODEX.1-Cm15 - Reaction Operator Cm

[H]-[#8:27]>>[#15]-[#8:27]

EVODEX.1-Nm26 - Reaction Operator Nm

[H]-[#8:34]-[#6:33]>>[#8]-[#15](=[#8])(-[#8])-[#8:34]-[#6:33]

Source Full Reactions

EVODEX.1-R3919

[N:1]([C:2]1:[N:3]:[C:4]([H:51]):[N:5]:[C:6]2:[C:7]:1:[N:8]:[C:9]([H:52]):[N:10]:2[C@:11]1([H:53])[O:12][C@@:13]([C:14]([O:15][P:16](=[O:17])([O:18][H:54])[O:19][P:20](=[O:21])([O:22][H:55])[O:23][P:24](=[O:25])([O:26][H:56])[O:27][H:57])([H:58])[H:59])([H:60])[C@:28]([O:29][H:61])([H:62])[C@:30]1([O:31][H:63])[H:64])([H:65])[H:66].[H][O:46][C:45]([C@:44]1([H:78])[C@:42]([O:43][H:73])([H:74])[C:41]([H:71])([H:72])[C@@:37]([N:36]2:[C:35]([H:68]):[C:34]([H:67]):[C:33](=[O:32]):[N:50]([H:79]):[C:48]:2=[O:49])([C:38](=[C:39]([Br:40])[H:69])[H:70])[O:47]1)([H:76])[H:77]>>[H][O:23][P:20]([O:19][P:16]([O:15][C:14]([C@@:13]1([H:60])[O:12][C@:11]([N:10]2:[C:6]3:[N:5]:[C:4]([H:51]):[N:3]:[C:2]([N:1]([H:65])[H:66]):[C:7]:3:[N:8]:[C:9]:2[H:52])([H:53])[C@@:30]([O:31][H:63])([H:64])[C@@:28]1([O:29][H:61])[H:62])([H:58])[H:59])(=[O:17])[O:18][H:54])(=[O:21])[O:22][H:55].[P:24](=[O:25])([O:26][H:56])([O:27][H:57])[O:46][C:45]([C@:44]1([H:78])[C@:42]([O:43][H:73])([H:74])[C:41]([H:71])([H:72])[C@@:37]([N:36]2:[C:35]([H:68]):[C:34]([H:67]):[C:33](=[O:32]):[N:50]([H:79]):[C:48]:2=[O:49])([C:38](=[C:39]([Br:40])[H:69])[H:70])[O:47]1)([H:76])[H:77]