EVODEX.1-P5406 - 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:9]([C:8]([C:6]([N:5]([C@@:4]([C:2]([C:1]([H:89])([H:90])[H:91])([C:3]([H:50])([H:51])[H:52])[H:88])([C:36](=[O:37])[N:38]([C@@:39]([C:40]([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:75])=[O:7])([H:73])[H:74])[H:72])C([H])([H])[H])C([H])([H])[H]):C([H]):C(=O):O:C:2:C:1[H]>>[H][N:9]([C:8]([C:6]([N:5]([C@@:4]([C:2]([C:1]([H:89])([H:90])[H:91])([C:3]([H:50])([H:51])[H:52])[H:88])([C:36](=[O:37])[N:38]([C@@:39]([C:40]([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:75])=[O:7])([H:73])[H:74])[H:72]

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-R6159

[C:1]([C:2]([C:3]([H:50])([H:51])[H:52])([C@:4]([N:5]([C:6](=[O:7])[C:8]([N:9]([C:10](=[O:11])[C@:12]([C:13]([H:53])([H:54])[H:55])([N:14]([C:15](=[O:16])[C@:17]([C:18]([H:56])([H:57])[H:58])([N:19]([C:20](=[O:21])[C:22]([C:23]([C:24]1:[C:25]([H:59]):[C:26](=[O:27]):[O:28]:[C:29]2:[C:30]([H:60]):[C:31]([O:32][H:61]):[C:33]([H:62]):[C:34]([H:63]):[C:35]:1:2)([H:64])[H:65])([H:66])[H:67])[H:68])[H:69])[H:70])[H:71])[H:72])([H:73])[H:74])[H:75])([C:36](=[O:37])[N:38]([C@@:39]([C:40]([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:90])[H:91].[H][O:49][H:92]>>[C:10](=[O:11])([C@:12]([C:13]([H:53])([H:54])[H:55])([N:14]([C:15](=[O:16])[C@:17]([C:18]([H:56])([H:57])[H:58])([N:19]([C:20](=[O:21])[C:22]([C:23]([C:24]1:[C:25]([H:59]):[C:26](=[O:27]):[O:28]:[C:29]2:[C:30]([H:60]):[C:31]([O:32][H:61]):[C:33]([H:62]):[C:34]([H:63]):[C:35]:1:2)([H:64])[H:65])([H:66])[H:67])[H:68])[H:69])[H:70])[H:71])[O:49][H:92].[H][N:9]([C:8]([C:6]([N:5]([C@@:4]([C:2]([C:1]([H:89])([H:90])[H:91])([C:3]([H:50])([H:51])[H:52])[H:88])([C:36](=[O:37])[N:38]([C@@:39]([C:40]([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:75])=[O:7])([H:73])[H:74])[H:72]