EVODEX.1-P2481 - Partial Reaction

SMIRKS

[H][N:1]([C:2]1:[C:3]([H:49]):[C:4]([Cl:5]):[C:6]([Cl:7]):[C:8]([C:9](=[O:10])[O:11][H:50]):[C:12]:1[H:51])[H:52]>>[H]OC([H])([H])[C@@]1([H])OC([H])([N:1]([C:2]2:[C:3]([H:49]):[C:4]([Cl:5]):[C:6]([Cl:7]):[C:8]([C:9](=[O:10])[O:11][H:50]):[C:12]:2[H:51])[H:52])[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-E527 - Reaction Operator E

[#6:12]-[#7:13](-[H:51])-[H]>>[#6:12]-[#7:13](-[#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:51]

EVODEX.1-C387 - Reaction Operator C

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

EVODEX.1-N463 - Reaction Operator N

[H]-[#7:1](-[#6:2])-[H:52]>>[H]-[#8]-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6](-[H])(-[#7:1](-[#6:2])-[H:52])-[#6@](-[H])(-[#8]-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@]-1(-[H])-[#8]-[H]

EVODEX.1-Em501 - Reaction Operator Em

[H]-[#7:1]-[#6:2]>>[#8]-[#6](-[H])(-[#7:1]-[#6:2])-[#6]

EVODEX.1-Cm5 - Reaction Operator Cm

[H]-[#7:6]>>[#6]-[#7:6]

EVODEX.1-Nm452 - Reaction Operator Nm

[H]-[#7:1]-[#6:2]>>[#8]-[#6](-[H])(-[#7:1]-[#6:2])-[#6]

Source Full Reactions

EVODEX.1-R3228

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