SMIRKS
[H][C@@:17]12[C@:2]([C:1]([H:49])([H:50])[H:51])([C:3]([H:24])([H:25])[C:4]([H:26])([H:27])[C@@:5]3([H:28])[C@@:6]1([H:29])[C:7]([H:30])([H:31])[C:8]([H:32])([H:33])[C:9]1=[C:10]([H:34])[C:11](=[O:12])[C:13]([H:35])([H:36])[C:14]([H:37])([H:38])[C@:15]31[C:16]([H:39])([H:40])[H:41])[C@:20]([O:21][H:47])([H:48])[C:19]([H:45])([H:46])[C:18]2([H:43])[H:44].[H]O[O:22][H:53]>>[C:1]([C@:2]12[C:3]([H:24])([H:25])[C:4]([H:26])([H:27])[C@@:5]3([H:28])[C@@:6]([H:29])([C:7]([H:30])([H:31])[C:8]([H:32])([H:33])[C:9]4=[C:10]([H:34])[C:11](=[O:12])[C:13]([H:35])([H:36])[C:14]([H:37])([H:38])[C@:15]34[C:16]([H:39])([H:40])[H:41])[C@@:17]1([O:22][H:53])[C:18]([H:43])([H:44])[C:19]([H:45])([H:46])[C@@:20]2([O:21][H:47])[H:48])([H:49])([H:50])[H:51]
Derived Operators
EVODEX.1-F33 - Elemental Balance
| O | -1 |
| H | -2 |
EVODEX.1-M4 - Mass Difference
-18.010559999999998
EVODEX.1-E444 - Reaction Operator E
[#6:1]-[#6@:2](-[#6@:3])(-[#6@@:11])-[H].[#8]=[#8:83]>>[#6:1]-[#6@@:2](-[#6@:3])(-[#6@@:11])-[#8:83]-[H]
EVODEX.1-C1198 - Reaction Operator C
([H]-[#6@@:17].[#6@@:15].[#6@:20]).[H]-[#8]-[#8:22]>>([#8:22]-[#6@@:17].[#6@:15].[#6@@:20])
EVODEX.1-N1485 - Reaction Operator N
[H]-[#6@@:17]1(-[#6@:2]-[#6@:20](-[#8:21])(-[H:48])-[#6:19]-[#6:18]-1)-[#6@@:6]-[#6@@:5]-[#6@:15](-[#6:9])(-[#6:14])-[#6:16].[H]-[#8]-[#8:22]-[H:53]>>[#6:9]-[#6@@:15](-[#6@@:5]-[#6@@:6]-[#6@@:17]1(-[#6@:2]-[#6@:20](-[#6:19]-[#6:18]-1)(-[#8:21])-[H:48])-[#8:22]-[H:53])(-[#6:14])-[#6:16]
EVODEX.1-Em201 - Reaction Operator Em
[H]-[#6:2](-[#6:1])(-[#6:3])-[#6:11].[#8]=[#8:83]>>[H]-[#8:83]-[#6:2](-[#6:1])(-[#6:3])-[#6:11]
EVODEX.1-Nm201 - Reaction Operator Nm
[H]-[#6:2](-[#6:1])(-[#6:3])-[#6:11].[#8]=[#8:83]>>[H]-[#8:83]-[#6:2](-[#6:1])(-[#6:3])-[#6:11]
Source Full Reactions
EVODEX.1-R256
[H][C@@:17]12[C@:2]([C:1]([H:49])([H:50])[H:51])([C:3]([H:24])([H:25])[C:4]([H:26])([H:27])[C@@:5]3([H:28])[C@@:6]1([H:29])[C:7]([H:30])([H:31])[C:8]([H:32])([H:33])[C:9]1=[C:10]([H:34])[C:11](=[O:12])[C:13]([H:35])([H:36])[C:14]([H:37])([H:38])[C@:15]31[C:16]([H:39])([H:40])[H:41])[C@:20]([O:21][H:47])([H:48])[C:19]([H:45])([H:46])[C:18]2([H:43])[H:44].[O:22]([O:23][H:52])[H:53]>>[C:1]([C@:2]12[C:3]([H:24])([H:25])[C:4]([H:26])([H:27])[C@@:5]3([H:28])[C@@:6]([H:29])([C:7]([H:30])([H:31])[C:8]([H:32])([H:33])[C:9]4=[C:10]([H:34])[C:11](=[O:12])[C:13]([H:35])([H:36])[C:14]([H:37])([H:38])[C@:15]34[C:16]([H:39])([H:40])[H:41])[C@@:17]1([O:22][H:53])[C:18]([H:43])([H:44])[C:19]([H:45])([H:46])[C@@:20]2([O:21][H:47])[H:48])([H:49])([H:50])[H:51].[H][O:23][H:52]