EVODEX.1-P5405 - 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:27]([C:28]([C:29](=[O:30])[N:31]([C@@:32]([C:33]([C:34]([C:35](=[O:36])[O:37][H:65])([H:66])[H:67])([H:68])[H:69])([C:38](=[O:39])[N:40]([C@@:41]([C:42]([H:70])([H:71])[H:72])([C:43](=[O:44])[N:45]([C:46]([C:47]([C:48](=[O:49])[O:50][H:73])([H:74])[H:75])([H:76])[H:77])[H:78])[H:79])[H:80])[H:81])[H:82])([H:83])[H:84])[H:85])C([H])([H])[H])C([H])([H])[H]):C([H]):C(=O):O:C:2:C:1[H]>>[H][N:27]([C:28]([C:29](=[O:30])[N:31]([C@@:32]([C:33]([C:34]([C:35](=[O:36])[O:37][H:65])([H:66])[H:67])([H:68])[H:69])([C:38](=[O:39])[N:40]([C@@:41]([C:42]([H:70])([H:71])[H:72])([C:43](=[O:44])[N:45]([C:46]([C:47]([C:48](=[O:49])[O:50][H:73])([H:74])[H:75])([H:76])[H:77])[H:78])[H:79])[H:80])[H:81])[H:82])([H:83])[H:84])[H:85]

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-R6158

[C:1]([C@:2]([N:3]([C:4](=[O:5])[C:6]([C:7]([C:8]1:[C:9]([H:52]):[C:10](=[O:11]):[O:12]:[C:13]2:[C:14]([H:53]):[C:15]([O:16][H:54]):[C:17]([H:55]):[C:18]([H:56]):[C:19]:1:2)([H:57])[H:58])([H:59])[H:60])[H:61])([C:20](=[O:21])[N:22]([C@@:23]([C:24]([H:62])([H:63])[H:64])([C:25](=[O:26])[N:27]([C:28]([C:29](=[O:30])[N:31]([C@@:32]([C:33]([C:34]([C:35](=[O:36])[O:37][H:65])([H:66])[H:67])([H:68])[H:69])([C:38](=[O:39])[N:40]([C@@:41]([C:42]([H:70])([H:71])[H:72])([C:43](=[O:44])[N:45]([C:46]([C:47]([C:48](=[O:49])[O:50][H:73])([H:74])[H:75])([H:76])[H:77])[H:78])[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:51][H:92]>>[C:1]([C@:2]([N:3]([C:4](=[O:5])[C:6]([C:7]([C:8]1:[C:9]([H:52]):[C:10](=[O:11]):[O:12]:[C:13]2:[C:14]([H:53]):[C:15]([O:16][H:54]):[C:17]([H:55]):[C:18]([H:56]):[C:19]:1:2)([H:57])[H:58])([H:59])[H:60])[H:61])([C:20](=[O:21])[N:22]([C@@:23]([C:24]([H:62])([H:63])[H:64])([C:25](=[O:26])[O:51][H:92])[H:86])[H:87])[H:88])([H:89])([H:90])[H:91].[H][N:27]([C:28]([C:29](=[O:30])[N:31]([C@@:32]([C:33]([C:34]([C:35](=[O:36])[O:37][H:65])([H:66])[H:67])([H:68])[H:69])([C:38](=[O:39])[N:40]([C@@:41]([C:42]([H:70])([H:71])[H:72])([C:43](=[O:44])[N:45]([C:46]([C:47]([C:48](=[O:49])[O:50][H:73])([H:74])[H:75])([H:76])[H:77])[H:78])[H:79])[H:80])[H:81])[H:82])([H:83])[H:84])[H:85]