EVODEX.1-P7341 - Partial Reaction

SMIRKS

[H][N:1]([C@@:2]([C:3]([C:4]1:[C:5]([H:67]):[N:6]([H:68]):[C:7]([H:69]):[N:8]:1)([H:70])[H:71])([C:9](=[O:10])[O:11][H:72])[H:73])[H:74]>>[H]OC1:C([H]):C([H]):C(C([H])([H])[C@@]([H])(C(=O)[N:1]([C@@:2]([C:3]([C:4]2:[C:5]([H:67]):[N:6]([H:68]):[C:7]([H:69]):[N:8]:2)([H:70])[H:71])([C:9](=[O:10])[O:11][H:72])[H:73])[H:74])N([H])[H]):C([H]):C:1[H]

Derived Operators

EVODEX.1-F87 - Elemental Balance

O	2
C	9
N	1
H	9

EVODEX.1-M226 - Mass Difference

163.06337

EVODEX.1-E656 - Reaction Operator E

[#7:1](-[#6:2])(-[H:69])-[H]>>[#7:1](-[#6:2])(-[#6](-[#6@@](-[#7](-[H])-[H])(-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#8]-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])-[H])=[#8])-[H:69]

EVODEX.1-C853 - Reaction Operator C

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

EVODEX.1-N1064 - Reaction Operator N

[H]-[#7:1](-[#6:2])-[H:69]>>[H]-[#8]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:1](-[#6:2])-[H:69])-[#7](-[H])-[H]):[#6](-[H]):[#6]:1-[H]

EVODEX.1-Em4 - Reaction Operator Em

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

EVODEX.1-Cm5 - Reaction Operator Cm

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

EVODEX.1-Nm4 - Reaction Operator Nm

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

Source Full Reactions

EVODEX.1-R7817

[N:12]([C@@:13]([C:14]([C:15]1:[C:16]([H:56]):[C:17]([H:57]):[C:18]([O:19][H:58]):[C:20]([H:59]):[C:21]:1[H:60])([H:61])[H:62])([C:22](=[O:23])[O:24][H:63])[H:64])([H:65])[H:66].[H][N:1]([C@@:2]([C:3]([C:4]1:[C:5]([H:67]):[N:6]([H:68]):[C:7]([H:69]):[N:8]:1)([H:70])[H:71])([C:9](=[O:10])[O:11][H:72])[H:73])[H:74].[N:25]([C:26]1:[N:27]:[C:28]([H:76]):[N:29]:[C:30]2:[C:31]:1:[N:32]:[C:33]([H:77]):[N:34]:2[C@:35]1([H:78])[O:36][C@@:37]([C:38]([O:39][P:40](=[O:41])([O:42][H:79])[O:43][P:44](=[O:45])([O:46][H:80])[O:47][P:48](=[O:49])([O:50][H:81])[O:51][H:82])([H:83])[H:84])([H:85])[C@:52]([O:53][H:86])([H:87])[C@:54]1([O:55][H:88])[H:89])([H:90])[H:91]>>[N:1]([C@@:2]([C:3]([C:4]1:[C:5]([H:67]):[N:6]([H:68]):[C:7]([H:69]):[N:8]:1)([H:70])[H:71])([C:9](=[O:10])[O:11][H:72])[H:73])([C:22]([C@@:13]([N:12]([H:65])[H:66])([C:14]([C:15]1:[C:16]([H:56]):[C:17]([H:57]):[C:18]([O:19][H:58]):[C:20]([H:59]):[C:21]:1[H:60])([H:61])[H:62])[H:64])=[O:23])[H:74].[O:24]([P:44]([O:43][P:40]([O:39][C:38]([C@@:37]1([H:85])[O:36][C@:35]([N:34]2:[C:30]3:[N:29]:[C:28]([H:76]):[N:27]:[C:26]([N:25]([H:90])[H:91]):[C:31]:3:[N:32]:[C:33]:2[H:77])([H:78])[C@@:54]([O:55][H:88])([H:89])[C@@:52]1([O:53][H:86])[H:87])([H:83])[H:84])(=[O:41])[O:42][H:79])(=[O:45])[O:46][H:80])[H:63].[H][O:47][P:48](=[O:49])([O:50][H:81])[O:51][H:82]