SMIRKS
[O:2]=[C:3]([O:4][H:22])[C:5]([C:6]([C@:7]([N:8]([C:9](=[O:10])[O:11][C:12]([C:13]1:[C:14]([H:23]):[C:15]([H:24]):[C:16]([H:25]):[C:17]([H:26]):[C:18]:1[H:27])([H:28])[H:29])[H:30])([C:19](=[O:20])[O:21][H:31])[H:32])([H:33])[H:34])([H:35])[H:36]>>[H][N:8]([C@@:7]([C:6]([C:5]([C:3](=[O:2])[O:4][H:22])([H:35])[H:36])([H:33])[H:34])([C:19](=[O:20])[O:21][H:31])[H:32])[H:30].[H]O[C:9](=[O:10])[O:11][C:12]([C:13]1:[C:14]([H:23]):[C:15]([H:24]):[C:16]([H:25]):[C:17]([H:26]):[C:18]:1[H:27])([H:28])[H:29]
Derived Operators
EVODEX.1-M2 - Mass Difference
18.010559999999998
EVODEX.1-E369 - Reaction Operator E
[#7:6](-[#6@@:5])(-[#6:7](=[#8:8])-[#8:9])-[H:28]>>[#6:7](=[#8:8])(-[#8:9])-[#8]-[H].[#7:6](-[#6@@:5])(-[H:28])-[H]
EVODEX.1-N1262 - Reaction Operator N
[#6:4]-[#6@@:5](-[#7:6](-[#6:7](=[#8:8])-[#8:9])-[H:28])(-[#6:17])-[H:30]>>[H]-[#8]-[#6:7](=[#8:8])-[#8:9].[H]-[#7:6](-[#6@:5](-[#6:4])(-[#6:17])-[H:30])-[H:28]
EVODEX.1-Em649 - Reaction Operator Em
[#6:5]-[#7:6]-[#6:7](=[#8:8])-[#8:9]>>[H]-[#8]-[#6:7](=[#8:8])-[#8:9].[H]-[#7:6]-[#6:5]
EVODEX.1-Nm582 - Reaction Operator Nm
[#6:5]-[#7:6]-[#6:7](=[#8:8])-[#8:9]>>[H]-[#8]-[#6:7](=[#8:8])-[#8:9].[H]-[#7:6]-[#6:5]
Source Full Reactions
EVODEX.1-R5699
[O:2]=[C:3]([O:4][H:22])[C:5]([C:6]([C@:7]([N:8]([C:9](=[O:10])[O:11][C:12]([C:13]1:[C:14]([H:23]):[C:15]([H:24]):[C:16]([H:25]):[C:17]([H:26]):[C:18]:1[H:27])([H:28])[H:29])[H:30])([C:19](=[O:20])[O:21][H:31])[H:32])([H:33])[H:34])([H:35])[H:36].[H][O:1][H:37]>>[H][N:8]([C@@:7]([C:6]([C:5]([C:3](=[O:2])[O:4][H:22])([H:35])[H:36])([H:33])[H:34])([C:19](=[O:20])[O:21][H:31])[H:32])[H:30].[O:1]([C:9](=[O:10])[O:11][C:12]([C:13]1:[C:14]([H:23]):[C:15]([H:24]):[C:16]([H:25]):[C:17]([H:26]):[C:18]:1[H:27])([H:28])[H:29])[H:37]