SMIRKS
[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:53])([H:54])[H:55])=[O:3])([H:26])[C@@:22]3([C:23]([H:50])([H:51])[H:52])[C:21]([H:48])([H:49])[C:20]1([H])[H:46])[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]>>[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:46])[C:21]([H:48])([H:49])[C@:22]12[C:23]([H:50])([H:51])[H:52])([H:53])([H:54])[H:55]
Derived Operators
EVODEX.1-M5 - Mass Difference
-2.01566
EVODEX.1-E52 - Reaction Operator E
[#6:1]-[#6:2](-[#6@@:3](-[H])(-[#6@:4])-[#6@@:25])(-[H:96])-[H]>>[#6:1]-[#6:2](=[#6:3](-[#6@:4])-[#6@@:25])-[H:96]
EVODEX.1-C1041 - Reaction Operator C
([H]-[#6@@:24](-[#6:25]-[H])-[#6@@:22].[#6@:12]-[#6@@:27])>>([#6:24](-[#6@:22])=[#6:25].[#6@@:12]-[#6@:27])
EVODEX.1-N1293 - Reaction Operator N
[H]-[#6@:24]1(-[#6@:13]-[#6@:12](-[H:90])(-[#6:11])-[#6@:27](-[#6@@:9])(-[#6:28])-[#6:26]-[#6:25]-1(-[H])-[H:109])-[#6@:22](-[#6@@:16])(-[#6:21])-[#6:23]>>[#6:11]-[#6@@:12]1(-[H:90])-[#6@:13]-[#6:24](-[#6@:22](-[#6@@:16])(-[#6:21])-[#6:23])=[#6:25](-[H:109])-[#6:26]-[#6@@:27]-1(-[#6@@:9])-[#6:28]
EVODEX.1-Em187 - Reaction Operator Em
[H]-[#6:2](-[#6:1])(-[#6:3])-[#6:4](-[H])-[#6:5]>>[#6:1]-[#6:2](-[#6:3])=[#6:4]-[#6:5]
EVODEX.1-Nm97 - Reaction Operator Nm
[H]-[#6:2](-[#6:1])(-[#6:3])-[#6:4](-[H])-[#6:5]>>[#6:1]-[#6:2](-[#6:3])=[#6:4]-[#6:5]
Source Full Reactions
EVODEX.1-R176
[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:53])([H:54])[H:55])=[O:3])([H:26])[C@@:22]3([C:23]([H:50])([H:51])[H:52])[C:21]([H:48])([H:49])[C:20]1([H])[H:46])[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]>>[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:46])[C:21]([H:48])([H:49])[C@:22]12[C:23]([H:50])([H:51])[H:52])([H:53])([H:54])[H:55].[H][O:24][O:25][H]