SMIRKS
[C:1]([C:2](=[O:3])[C@@:4]1([H:26])[C:5]([H:27])([H:28])[C:6]([H:29])([H:30])[C@@:7]2([H:31])[C@:8]3([H:32])[C:9]([H:33])([H:34])[C:10]([H:35])=[C:11]4[C:12]([H:36])([H:37])[C:13](=[O:14])[C:15]([H:38])([H:39])[C:16]([H:40])([H:41])[C@:17]4([C:18]([H:42])([H:43])[H:44])[C:19]3=[C:20]([H:45])[C:21]([H:46])([H:47])[C@:22]12[C:23]([H:48])([H:49])[H:50])([H:51])([H:52])[H:53]>>[H][C@@:19]12[C@:8]([H:32])([C@:7]3([H:31])[C:6]([H:29])([H:30])[C:5]([H:27])([H:28])[C@@:4]([C:2]([C:1]([H:51])([H:52])[H:53])=[O:3])([H:26])[C@@:22]3([C:23]([H:48])([H:49])[H:50])[C:21]([H:46])([H:47])[C:20]1([H])[H:45])[C:9]([H:33])([H:34])[C:10]([H:35])=[C:11]1[C:12]([H:36])([H:37])[C:13](=[O:14])[C:15]([H:38])([H:39])[C:16]([H:40])([H:41])[C@@:17]12[C:18]([H:42])([H:43])[H:44]
Derived Operators
EVODEX.1-M3 - Mass Difference
2.01566
EVODEX.1-E18 - Reaction Operator E
[#6:96]-[#6:97](-[#6:98])=[#6:99](-[#6:100])-[H:213]>>[#6:96]-[#6:97](-[#6:98])(-[#6:99](-[#6:100])(-[H:213])-[H])-[H]
EVODEX.1-C1184 - Reaction Operator C
([#6:19](-[#6@:17])=[#6:20].[#6@@:7]-[#6@:22])>>([H]-[#6@@:19](-[#6:20]-[H])-[#6@@:17].[#6@:7]-[#6@@:22])
EVODEX.1-N1467 - Reaction Operator N
[#6:6]-[#6@@:7]1(-[H:31])-[#6@:8]-[#6:19](-[#6@:17](-[#6:11])(-[#6:16])-[#6:18])=[#6:20](-[H:45])-[#6:21]-[#6@@:22]-1(-[#6@@:4])-[#6:23]>>[H]-[#6@:19]1(-[#6@:8]-[#6@:7](-[H:31])(-[#6:6])-[#6@:22](-[#6@@:4])(-[#6:23])-[#6:21]-[#6:20]-1(-[H])-[H:45])-[#6@:17](-[#6:11])(-[#6:16])-[#6:18]
EVODEX.1-Em188 - Reaction Operator Em
[#6:1]-[#6:2](-[#6:3])=[#6:4]-[#6:5]>>[H]-[#6:2](-[#6:1])(-[#6:3])-[#6:4](-[H])-[#6:5]
EVODEX.1-Nm70 - Reaction Operator Nm
[#6:4]-[#6:5]=[#6:6](-[#6:7])-[#6:10]>>[H]-[#6:5](-[#6:4])-[#6:6](-[H])(-[#6:7])-[#6:10]
Source Full Reactions
EVODEX.1-R177
[C:1]([C:2](=[O:3])[C@@:4]1([H:26])[C:5]([H:27])([H:28])[C:6]([H:29])([H:30])[C@@:7]2([H:31])[C@:8]3([H:32])[C:9]([H:33])([H:34])[C:10]([H:35])=[C:11]4[C:12]([H:36])([H:37])[C:13](=[O:14])[C:15]([H:38])([H:39])[C:16]([H:40])([H:41])[C@:17]4([C:18]([H:42])([H:43])[H:44])[C:19]3=[C:20]([H:45])[C:21]([H:46])([H:47])[C@:22]12[C:23]([H:48])([H:49])[H:50])([H:51])([H:52])[H:53].[H][O:24][O:25][H]>>[H][C@@:19]12[C@:8]([H:32])([C@:7]3([H:31])[C:6]([H:29])([H:30])[C:5]([H:27])([H:28])[C@@:4]([C:2]([C:1]([H:51])([H:52])[H:53])=[O:3])([H:26])[C@@:22]3([C:23]([H:48])([H:49])[H:50])[C:21]([H:46])([H:47])[C:20]1([H])[H:45])[C:9]([H:33])([H:34])[C:10]([H:35])=[C:11]1[C:12]([H:36])([H:37])[C:13](=[O:14])[C:15]([H:38])([H:39])[C:16]([H:40])([H:41])[C@@:17]12[C:18]([H:42])([H:43])[H:44].[O:24]=[O:25]