EVODEX.1-P4816 - Partial Reaction

SMIRKS

[H]OC1:C([H]):C([H]):C(C([H])([H])[C@@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)[N:26]([C@:15]([C:13]([N:12]([C@:4]([C:2]([N:1]([H:83])[H:84])=[O:3])([C:5]([C:6]2:[C:7]([H:47]):[C:8]([H:48]):[C:9]([H:49]):[C:10]([H:50]):[C:11]:2[H:51])([H:52])[H:53])[H:82])[H:81])=[O:14])([C:16]([C:17]2:[C:18]([H:54]):[N:19]([H:55]):[C:20]3:[C:21]([H:56]):[C:22]([H:57]):[C:23]([H:58]):[C:24]([H:59]):[C:25]:2:3)([H:60])[H:61])[H:80])[H:79])N([H])[H]):C([H]):C:1[H]>>[H][N:26]([C@:15]([C:13]([N:12]([C@:4]([C:2]([N:1]([H:83])[H:84])=[O:3])([C:5]([C:6]1:[C:7]([H:47]):[C:8]([H:48]):[C:9]([H:49]):[C:10]([H:50]):[C:11]:1[H:51])([H:52])[H:53])[H:82])[H:81])=[O:14])([C:16]([C:17]1:[C:18]([H:54]):[N:19]([H:55]):[C:20]2:[C:21]([H:56]):[C:22]([H:57]):[C:23]([H:58]):[C:24]([H:59]):[C:25]:1:2)([H:60])[H:61])[H:80])[H:79]

Derived Operators

EVODEX.1-F473 - Elemental Balance

C	-14
N	-2
O	-3
H	-16

EVODEX.1-M452 - Mass Difference

-260.11618

EVODEX.1-E1287 - Reaction Operator E

[#7](-[#6@@](-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#8]-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])(-[#6](=[#8])-[#7]1-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@]-1(-[#6](=[#8])-[#7:20](-[#6@@:21])-[H:69])-[H])-[H])(-[H])-[H]>>[#7:20](-[#6@@:21])(-[H:69])-[H]

EVODEX.1-C601 - Reaction Operator C

[H]-[#8]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7]2-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@]-2(-[H])-[#6](=[#8])-[#7:20])-[#7](-[H])-[H]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:20]

EVODEX.1-N758 - Reaction Operator N

[H]-[#8]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7]2-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@]-2(-[H])-[#6](=[#8])-[#7:20](-[#6@@:21])-[H:69])-[#7](-[H])-[H]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:20](-[#6@@:21])-[H:69]

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-R5616

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