EVODEX.1-P5404 - Partial Reaction

SMIRKS

[H]OC1:C([H]):C([H]):C2:C(C([H])([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)[N:14]([C:13]([C:11]([N:10]([C@:8]([C:6]([N:5]([C@@:4]([C:2]([C:1]([H:87])([H:88])[H:89])([O:3][H:50])[H:86])([C:41](=[O:42])[N:43]([C:44]([C:45]([C:46](=[O:47])[O:48][H:79])([H:80])[H:81])([H:82])[H:83])[H:84])[H:85])[H:78])=[O:7])([C:9]([H:51])([H:52])[H:53])[H:77])[H:76])=[O:12])([H:74])[H:75])[H:73])C([H])([H])[H])C([H])([H])[H]):C([H]):C(=O):O:C:2:C:1[H]>>[H][N:14]([C:13]([C:11]([N:10]([C@:8]([C:6]([N:5]([C@@:4]([C:2]([C:1]([H:87])([H:88])[H:89])([O:3][H:50])[H:86])([C:41](=[O:42])[N:43]([C:44]([C:45]([C:46](=[O:47])[O:48][H:79])([H:80])[H:81])([H:82])[H:83])[H:84])[H:85])[H:78])=[O:7])([C:9]([H:51])([H:52])[H:53])[H:77])[H:76])=[O:12])([H:74])[H:75])[H:73]

Derived Operators

EVODEX.1-F538 - Elemental Balance

O	-6
C	-18
N	-2
H	-18

EVODEX.1-M510 - Mass Difference

-358.11654

EVODEX.1-E1357 - Reaction Operator E

[#7:5](-[#6@:4])(-[#6](=[#8])-[#6@](-[#6](-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#6@](-[#6](-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#6](-[#6](-[#6]1:[#6](-[H]):[#6](=[#8]):[#8]:[#6]2:[#6](-[H]):[#6](-[#8]-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2)(-[H])-[H])(-[H])-[H])-[H])-[H])-[H])-[H])-[H:72]>>[#7:5](-[#6@:4])(-[H:72])-[H]

EVODEX.1-C674 - Reaction Operator C

[H]-[#8]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7:9])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H]):[#6](-[H]):[#6](=[#8]):[#8]:[#6]:2:[#6]:1-[H]>>[H]-[#7:9]

EVODEX.1-N831 - Reaction Operator N

[H]-[#8]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7:9](-[#6:8])-[H:72])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H]):[#6](-[H]):[#6](=[#8]):[#8]:[#6]:2:[#6]:1-[H]>>[H]-[#7:9](-[#6:8])-[H:72]

EVODEX.1-Em1 - Reaction Operator Em

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

EVODEX.1-Cm1 - Reaction Operator Cm

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

EVODEX.1-Nm1 - Reaction Operator Nm

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

Source Full Reactions

EVODEX.1-R6157

[C:1]([C:2]([O:3][H:50])([C@:4]([N:5]([C:6](=[O:7])[C@:8]([C:9]([H:51])([H:52])[H:53])([N:10]([C:11](=[O:12])[C:13]([N:14]([C:15](=[O:16])[C@:17]([C:18]([H:54])([H:55])[H:56])([N:19]([C:20](=[O:21])[C@:22]([C:23]([H:57])([H:58])[H:59])([N:24]([C:25](=[O:26])[C:27]([C:28]([C:29]1:[C:30]([H:60]):[C:31](=[O:32]):[O:33]:[C:34]2:[C:35]([H:61]):[C:36]([O:37][H:62]):[C:38]([H:63]):[C:39]([H:64]):[C:40]:1:2)([H:65])[H:66])([H:67])[H:68])[H:69])[H:70])[H:71])[H:72])[H:73])([H:74])[H:75])[H:76])[H:77])[H:78])([C:41](=[O:42])[N:43]([C:44]([C:45]([C:46](=[O:47])[O:48][H:79])([H:80])[H:81])([H:82])[H:83])[H:84])[H:85])[H:86])([H:87])([H:88])[H:89].[H][O:49][H:90]>>[C:15](=[O:16])([C@:17]([C:18]([H:54])([H:55])[H:56])([N:19]([C:20](=[O:21])[C@:22]([C:23]([H:57])([H:58])[H:59])([N:24]([C:25](=[O:26])[C:27]([C:28]([C:29]1:[C:30]([H:60]):[C:31](=[O:32]):[O:33]:[C:34]2:[C:35]([H:61]):[C:36]([O:37][H:62]):[C:38]([H:63]):[C:39]([H:64]):[C:40]:1:2)([H:65])[H:66])([H:67])[H:68])[H:69])[H:70])[H:71])[H:72])[O:49][H:90].[H][N:14]([C:13]([C:11]([N:10]([C@:8]([C:6]([N:5]([C@@:4]([C:2]([C:1]([H:87])([H:88])[H:89])([O:3][H:50])[H:86])([C:41](=[O:42])[N:43]([C:44]([C:45]([C:46](=[O:47])[O:48][H:79])([H:80])[H:81])([H:82])[H:83])[H:84])[H:85])[H:78])=[O:7])([C:9]([H:51])([H:52])[H:53])[H:77])[H:76])=[O:12])([H:74])[H:75])[H:73]