SMIRKS
[H][C@:9]1([C:10]([H])([C:11]2:[C:12]([H:27]):[C:13]([H:28]):[C:14]([H:29]):[C:15]([H:30]):[C:16]:2[H:31])[H:32])[C:7](=[O:8])[N:6]([H:26])[C@:5]([C:4]([C:2]([C:1]([H:39])([H:40])[H:41])([C:3]([H:22])([H:23])[H:24])[H:38])([H:36])[H:37])([H:25])[C:18](=[O:19])[N:17]1[H:35]>>[C:1]([C:2]([C:3]([H:22])([H:23])[H:24])([C:4]([C@:5]1([H:25])[N:6]([H:26])[C:7](=[O:8])[C:9](=[C:10]([C:11]2:[C:12]([H:27]):[C:13]([H:28]):[C:14]([H:29]):[C:15]([H:30]):[C:16]:2[H:31])[H:32])[N:17]([H:35])[C:18]1=[O:19])([H:36])[H:37])[H:38])([H:39])([H:40])[H:41]
Derived Operators
EVODEX.1-M5 - Mass Difference
-2.01566
EVODEX.1-E56 - Reaction Operator E
[#6:5](=[#8:6])-[#6@@:7](-[#6:8](-[#6:9])(-[H:26])-[H])(-[H])-[#7:15]>>[#6:5](=[#8:6])-[#6:7](=[#6:8](-[#6:9])-[H:26])-[#7:15]
EVODEX.1-N1081 - Reaction Operator N
[H]-[#6:5](-[#6:4])(-[#6@:6](-[H])(-[#7:7])-[#6:12])-[H:22]>>[#6:4]-[#6:5](=[#6:6](-[#7:7])-[#6:12])-[H:22]
EVODEX.1-Em322 - Reaction Operator Em
[H]-[#6:5](-[#6:4])-[#6:6](-[H])(-[#7:7])-[#6:12]=[#8:13]>>[#6:4]-[#6:5]=[#6:6](-[#7:7])-[#6:12]=[#8:13]
EVODEX.1-Nm726 - Reaction Operator Nm
[H]-[#6:5](-[#6:4])-[#6:6](-[H])(-[#7:7])-[#6:12]>>[#6:4]-[#6:5]=[#6:6](-[#7:7])-[#6:12]
Source Full Reactions
EVODEX.1-R820
[H][C@:9]1([C:10]([H])([C:11]2:[C:12]([H:27]):[C:13]([H:28]):[C:14]([H:29]):[C:15]([H:30]):[C:16]:2[H:31])[H:32])[C:7](=[O:8])[N:6]([H:26])[C@:5]([C:4]([C:2]([C:1]([H:39])([H:40])[H:41])([C:3]([H:22])([H:23])[H:24])[H:38])([H:36])[H:37])([H:25])[C:18](=[O:19])[N:17]1[H:35].[O:20]=[O:21]>>[C:1]([C:2]([C:3]([H:22])([H:23])[H:24])([C:4]([C@:5]1([H:25])[N:6]([H:26])[C:7](=[O:8])[C:9](=[C:10]([C:11]2:[C:12]([H:27]):[C:13]([H:28]):[C:14]([H:29]):[C:15]([H:30]):[C:16]:2[H:31])[H:32])[N:17]([H:35])[C:18]1=[O:19])([H:36])[H:37])[H:38])([H:39])([H:40])[H:41].[H][O:20][O:21][H]