EVODEX.1-P4063 - Partial Reaction

SMIRKS

[H]C1:C([H]):C([H]):C2:C(:C:1[H]):C(C([H])([H])[C@@]([H])(C(=O)[N:17]([C@@:18]([C:19]([C:20]1:[C:21]([H:44]):[N:22]([H:45]):[C:23]3:[C:24]([H:46]):[C:25]([H:47]):[C:26]([H:48]):[C:27]([H:49]):[C:28]:1:3)([H:50])[H:51])([C:29](=[O:30])[O:31][H:52])[H:53])[H:54])N([H])[H]):C([H]):N:2[H]>>[H][N:17]([C@@:18]([C:19]([C:20]1:[C:21]([H:44]):[N:22]([H:45]):[C:23]2:[C:24]([H:46]):[C:25]([H:47]):[C:26]([H:48]):[C:27]([H:49]):[C:28]:1:2)([H:50])[H:51])([C:29](=[O:30])[O:31][H:52])[H:53])[H:54]

Derived Operators

EVODEX.1-F203 - Elemental Balance

O	-1
C	-11
N	-2
H	-10

EVODEX.1-M128 - Mass Difference

-186.0794

EVODEX.1-E905 - Reaction Operator E

[#7:18](-[#6@:13])(-[#6](=[#8])-[#6@@](-[#7](-[H])-[H])(-[#6](-[#6]1:[#6](-[H]):[#7](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2)(-[H])-[H])-[H])-[H:60]>>[#7:18](-[#6@:13])(-[H:60])-[H]

EVODEX.1-C513 - Reaction Operator C

[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](:[#6]:1-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:3])-[#7](-[H])-[H]):[#6](-[H]):[#7]:2-[H]>>[H]-[#7:3]

EVODEX.1-N646 - Reaction Operator N

[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](:[#6]:1-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:3](-[#6@@:2])-[H:33])-[#7](-[H])-[H]):[#6](-[H]):[#7]:2-[H]>>[H]-[#7:3](-[#6@@:2])-[H:33]

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-R4906

[H][O:2][C:1]([H:33])([H:34])[H:35].[N:3]([C@@:4]([C:5]([C:6]1:[C:7]([H:36]):[N:8]([H:37]):[C:9]2:[C:10]([H:38]):[C:11]([H:39]):[C:12]([H:40]):[C:13]([H:41]):[C:14]:1:2)([H:42])[H:43])([C:15](=[O:16])[N:17]([C@@:18]([C:19]([C:20]1:[C:21]([H:44]):[N:22]([H:45]):[C:23]2:[C:24]([H:46]):[C:25]([H:47]):[C:26]([H:48]):[C:27]([H:49]):[C:28]:1:2)([H:50])[H:51])([C:29](=[O:30])[O:31][H:52])[H:53])[H:54])[H:55])([H:56])[H:57]>>[C:1]([O:2][C:15]([C@@:4]([N:3]([H:56])[H:57])([C:5]([C:6]1:[C:7]([H:36]):[N:8]([H:37]):[C:9]2:[C:10]([H:38]):[C:11]([H:39]):[C:12]([H:40]):[C:13]([H:41]):[C:14]:1:2)([H:42])[H:43])[H:55])=[O:16])([H:33])([H:34])[H:35].[H][N:17]([C@@:18]([C:19]([C:20]1:[C:21]([H:44]):[N:22]([H:45]):[C:23]2:[C:24]([H:46]):[C:25]([H:47]):[C:26]([H:48]):[C:27]([H:49]):[C:28]:1:2)([H:50])[H:51])([C:29](=[O:30])[O:31][H:52])[H:53])[H:54]

EVODEX.1-R5459

[N:1]([C@@:2]([C:3]([C:4]1:[C:5]([H:31]):[N:6]([H:32]):[C:7]2:[C:8]([H:33]):[C:9]([H:34]):[C:10]([H:35]):[C:11]([H:36]):[C:12]:1:2)([H:37])[H:38])([C:13](=[O:14])[N:15]([C@@:16]([C:17]([C:18]1:[C:19]([H:39]):[N:20]([H:40]):[C:21]2:[C:22]([H:41]):[C:23]([H:42]):[C:24]([H:43]):[C:25]([H:44]):[C:26]:1:2)([H:45])[H:46])([C:27](=[O:28])[O:29][H:47])[H:48])[H:49])[H:50])([H:51])[H:52].[H][O:30][H:53]>>[H][N:15]([C@@:16]([C:17]([C:18]1:[C:19]([H:39]):[N:20]([H:40]):[C:21]2:[C:22]([H:41]):[C:23]([H:42]):[C:24]([H:43]):[C:25]([H:44]):[C:26]:1:2)([H:45])[H:46])([C:27](=[O:28])[O:29][H:47])[H:48])[H:49].[N:1]([C@@:2]([C:3]([C:4]1:[C:5]([H:31]):[N:6]([H:32]):[C:7]2:[C:8]([H:33]):[C:9]([H:34]):[C:10]([H:35]):[C:11]([H:36]):[C:12]:1:2)([H:37])[H:38])([C:13](=[O:14])[O:30][H:53])[H:50])([H:51])[H:52]