EVODEX.1-P2316 - Partial Reaction

SMIRKS

[H][O:4][C:3]([C:2]#[N:1])([C:5]1:[C:6]([H:49]):[C:7]([H:50]):[C:8]([O:9][H:51]):[C:10]([H:52]):[C:11]:1[H:53])[H:54]>>[H]OC([H])([H])[C@@]1([H])O[C@@]([H])([O:4][C@@:3]([C:2]#[N:1])([C:5]2:[C:6]([H:49]):[C:7]([H:50]):[C:8]([O:9][H:51]):[C:10]([H:52]):[C:11]:2[H:53])[H:54])[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-E530 - Reaction Operator E

[#6:2]-[#6@@:19](-[#6@@:12])(-[#8:20]-[H])-[H:68]>>[#6:2]-[#6:19](-[#6@@:12])(-[#8:20]-[#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:68]

EVODEX.1-C964 - Reaction Operator C

[H]-[#8:10]-[#6:9]>>[H]-[#8]-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@](-[H])(-[#8:10]-[#6@@:9])-[#6@](-[H])(-[#8]-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@@]-1(-[H])-[#8]-[H]

EVODEX.1-N1204 - Reaction Operator N

[H]-[#8:10]-[#6:9](-[#6:6])(-[#6:11])-[H:69]>>[H]-[#8]-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@](-[H])(-[#8:10]-[#6@@:9](-[#6:6])(-[#6:11])-[H:69])-[#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-R3043

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