EVODEX.1-P5006 - Partial Reaction

SMIRKS

[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)[N:22]([C@@:23]([C:24]([C:25]1:[C:26]([H:50]):[N:27]([H:51]):[C:28]2:[C:29]([H:52]):[C:30]([H:53]):[C:31]([H:54]):[C:32]([H:55]):[C:33]:1:2)([H:56])[H:57])([C:34](=[O:35])[O:36][H:58])[H:59])[H:60])N([H])C(=O)OC([H])([H])C1:C([H]):C([H]):C([H]):C([H]):C:1[H]>>[H][N:22]([C@@:23]([C:24]([C:25]1:[C:26]([H:50]):[N:27]([H:51]):[C:28]2:[C:29]([H:52]):[C:30]([H:53]):[C:31]([H:54]):[C:32]([H:55]):[C:33]:1:2)([H:56])[H:57])([C:34](=[O:35])[O:36][H:58])[H:59])[H:60]

Derived Operators

EVODEX.1-F507 - Elemental Balance

C	-13
O	-5
N	-1
H	-13

EVODEX.1-M480 - Mass Difference

-263.07939

EVODEX.1-E1325 - Reaction Operator E

[#7:5](-[#6@:4])(-[#6](=[#8])-[#6@](-[#6](-[#6](-[#6](=[#8])-[#8]-[H])(-[H])-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#8]-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])-[H])-[H])-[H:55]>>[#7:5](-[#6@:4])(-[H:55])-[H]

EVODEX.1-C616 - Reaction Operator C

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

EVODEX.1-N771 - Reaction Operator N

[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:5](-[#6@@:4])-[H:53])-[#7](-[H])-[#6](=[#8])-[#8]-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:5](-[#6@@:4])-[H:53]

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-R5788

[H][O:2][C:1]([H:38])([H:39])[H:40].[O:3]=[C:4]([O:5][H:41])[C:6]([C:7]([C@:8]([N:9]([C:10](=[O:11])[O:12][C:13]([C:14]1:[C:15]([H:42]):[C:16]([H:43]):[C:17]([H:44]):[C:18]([H:45]):[C:19]:1[H:46])([H:47])[H:48])[H:49])([C:20](=[O:21])[N:22]([C@@:23]([C:24]([C:25]1:[C:26]([H:50]):[N:27]([H:51]):[C:28]2:[C:29]([H:52]):[C:30]([H:53]):[C:31]([H:54]):[C:32]([H:55]):[C:33]:1:2)([H:56])[H:57])([C:34](=[O:35])[O:36][H:58])[H:59])[H:60])[H:61])([H:62])[H:63])([H:64])[H:65]>>[C:1]([O:2][C:20]([C@:8]([C:7]([C:6]([C:4](=[O:3])[O:5][H:41])([H:64])[H:65])([H:62])[H:63])([N:9]([C:10](=[O:11])[O:12][C:13]([C:14]1:[C:15]([H:42]):[C:16]([H:43]):[C:17]([H:44]):[C:18]([H:45]):[C:19]:1[H:46])([H:47])[H:48])[H:49])[H:61])=[O:21])([H:38])([H:39])[H:40].[H][N:22]([C@@:23]([C:24]([C:25]1:[C:26]([H:50]):[N:27]([H:51]):[C:28]2:[C:29]([H:52]):[C:30]([H:53]):[C:31]([H:54]):[C:32]([H:55]):[C:33]:1:2)([H:56])[H:57])([C:34](=[O:35])[O:36][H:58])[H:59])[H:60]