SMIRKS
[O:2]([C@:3]1([H:25])[C@:4]([O:5][H:26])([H:27])[C@@:6]([O:7][C:8]2:[C:9]([H:28]):[C:10]([H:29]):[C:11]3:[C:12]([H:30]):[C:13]([Br:14]):[C:15]([H:31]):[C:16]([H:32]):[C:17]:3:[C:18]:2[H:33])([H:34])[O:19][C:20]([H:35])([H:36])[C@:21]1([O:22][H:37])[H:38])[H:39]>>[H]O[C@@:6]1([H:34])[C@@:4]([O:5][H:26])([H:27])[C@:3]([O:2][H:39])([H:25])[C@@:21]([O:22][H:37])([H:38])[C:20]([H:35])([H:36])[O:19]1.[H][O:7][C:8]1:[C:9]([H:28]):[C:10]([H:29]):[C:11]2:[C:12]([H:30]):[C:13]([Br:14]):[C:15]([H:31]):[C:16]([H:32]):[C:17]:2:[C:18]:1[H:33]
Derived Operators
EVODEX.1-M2 - Mass Difference
18.010559999999998
EVODEX.1-C188 - Reaction Operator C
([#8:7]-[#6@@:6]-[#6@:4].[#6@:17])>>([H]-[#8]-[#6@@:6]-[#6@@:4].[#6@@:17]).[H]-[#8:7]
EVODEX.1-N681 - Reaction Operator N
[#8:5]-[#6@@:4]1(-[#6@:3]-[#6@@:17](-[#6:16]-[#8:15]-[#6@:6]-1(-[#8:7]-[#6:8])-[H:31])(-[#8:18])-[H:35])-[H:23]>>[H]-[#8]-[#6@@:6]1(-[H:31])-[#6@@:4](-[#8:5])(-[H:23])-[#6@:3]-[#6@@:17](-[#8:18])(-[H:35])-[#6:16]-[#8:15]-1.[H]-[#8:7]-[#6:8]
EVODEX.1-Em39 - Reaction Operator Em
[#6:5]-[#6:6](-[#8:7]-[#6:8])-[#8:20]>>[H]-[#8]-[#6:6](-[#6:5])-[#8:20].[H]-[#8:7]-[#6:8]
EVODEX.1-Nm43 - Reaction Operator Nm
[#6:5]-[#6:6](-[#8:7]-[#6:8])-[#8:20]>>[H]-[#8]-[#6:6](-[#6:5])-[#8:20].[H]-[#8:7]-[#6:8]
Source Full Reactions
EVODEX.1-R5316
[H][O:1][H:23].[O:2]([C@:3]1([H:25])[C@:4]([O:5][H:26])([H:27])[C@@:6]([O:7][C:8]2:[C:9]([H:28]):[C:10]([H:29]):[C:11]3:[C:12]([H:30]):[C:13]([Br:14]):[C:15]([H:31]):[C:16]([H:32]):[C:17]:3:[C:18]:2[H:33])([H:34])[O:19][C:20]([H:35])([H:36])[C@:21]1([O:22][H:37])[H:38])[H:39]>>[O:1]([C@@:6]1([H:34])[C@@:4]([O:5][H:26])([H:27])[C@:3]([O:2][H:39])([H:25])[C@@:21]([O:22][H:37])([H:38])[C:20]([H:35])([H:36])[O:19]1)[H:23].[H][O:7][C:8]1:[C:9]([H:28]):[C:10]([H:29]):[C:11]2:[C:12]([H:30]):[C:13]([Br:14]):[C:15]([H:31]):[C:16]([H:32]):[C:17]:2:[C:18]:1[H:33]