SMIRKS
[H]OS(=O)(=O)O[C@:13]1([H:42])[C:12]([H:39])([H:40])[C:11]2=[C:10]([H:38])[C:9]([H:36])([H:37])[C@@:8]3([H:35])[C@:7]4([H:34])[C:6]([H:32])([H:33])[C:5]([H:30])([H:31])[C@@:4]([C:2]([C:1]([H:58])([H:59])[H:60])=[O:3])([H:29])[C@@:26]4([C:27]([H:55])([H:56])[H:57])[C:25]([H:53])([H:54])[C:24]([H:51])([H:52])[C@:23]3([H:50])[C@@:21]2([C:22]([H:47])([H:48])[H:49])[C:20]([H:45])([H:46])[C:19]1([H:43])[H:44].[H][O:28][H:61]>>[C:1]([C:2](=[O:3])[C@@:4]1([H:29])[C:5]([H:30])([H:31])[C:6]([H:32])([H:33])[C@@:7]2([H:34])[C@:8]3([H:35])[C:9]([H:36])([H:37])[C:10]([H:38])=[C:11]4[C:12]([H:39])([H:40])[C@:13]([O:28][H:61])([H:42])[C:19]([H:43])([H:44])[C:20]([H:45])([H:46])[C@:21]4([C:22]([H:47])([H:48])[H:49])[C@@:23]3([H:50])[C:24]([H:51])([H:52])[C:25]([H:53])([H:54])[C@:26]12[C:27]([H:55])([H:56])[H:57])([H:58])([H:59])[H:60]
Derived Operators
EVODEX.1-F141 - Elemental Balance
| O | -4 |
| S | -1 |
| H | -2 |
EVODEX.1-M113 - Mass Difference
-97.96736
EVODEX.1-E797 - Reaction Operator E
[#8](-[#6@@:42](-[#6@@:40])(-[H:261])-[#6@:48])-[#16](=[#8])(=[#8])-[#8]-[H].[#8:234](-[H:387])-[H]>>[#8:234](-[#6@@:42](-[#6@@:40])(-[H:261])-[#6@:48])-[H:387]
EVODEX.1-C1380 - Reaction Operator C
([H]-[#8]-[#16](=[#8])(=[#8])-[#8]-[#6@:13].[#6@@:8](-[#6@:7]-[#6@@:26])-[#6@:23]-[#6@@:21]).[H]-[#8:28]>>([#8:28]-[#6@:13].[#6@@:7](-[#6@:8]-[#6@@:23]-[#6@:21])-[#6@:26])
EVODEX.1-N1754 - Reaction Operator N
[H]-[#8]-[#16](=[#8])(=[#8])-[#8]-[#6@:13]1(-[H:42])-[#6:12]-[#6:11]-[#6@:21](-[#6@@:23]2(-[#6@:8](-[#6:9])(-[H:35])-[#6@:7](-[H:34])(-[#6:6])-[#6@:26](-[#6@@:4])(-[#6:27])-[#6:25]-[#6:24]-2)-[H:50])(-[#6:22])-[#6:20]-[#6:19]-1.[H]-[#8:28]-[H:61]>>[#6:6]-[#6@@:7]1(-[H:34])-[#6@:8](-[H:35])(-[#6:9])-[#6@:23](-[#6@@:21]2(-[#6:11]-[#6:12]-[#6@:13](-[#8:28]-[H:61])(-[H:42])-[#6:19]-[#6:20]-2)-[#6:22])(-[H:50])-[#6:24]-[#6:25]-[#6@@:26]-1(-[#6@@:4])-[#6:27]
EVODEX.1-Em629 - Reaction Operator Em
[#16]-[#8]-[#6:4](-[#6:2])-[#6:10].[H]-[#8:16]>>[#6:2]-[#6:4](-[#6:10])-[#8:16]
EVODEX.1-Nm564 - Reaction Operator Nm
[#16]-[#8]-[#6:4](-[#6:2])-[#6:10].[H]-[#8:16]>>[#6:2]-[#6:4](-[#6:10])-[#8:16]
Source Full Reactions
EVODEX.1-R5124
[C:1]([C:2](=[O:3])[C@@:4]1([H:29])[C:5]([H:30])([H:31])[C:6]([H:32])([H:33])[C@@:7]2([H:34])[C@:8]3([H:35])[C:9]([H:36])([H:37])[C:10]([H:38])=[C:11]4[C:12]([H:39])([H:40])[C@:13]([O:14][S:15](=[O:16])(=[O:17])[O:18][H:41])([H:42])[C:19]([H:43])([H:44])[C:20]([H:45])([H:46])[C@:21]4([C:22]([H:47])([H:48])[H:49])[C@@:23]3([H:50])[C:24]([H:51])([H:52])[C:25]([H:53])([H:54])[C@:26]12[C:27]([H:55])([H:56])[H:57])([H:58])([H:59])[H:60].[H][O:28][H:61]>>[C:1]([C:2](=[O:3])[C@@:4]1([H:29])[C:5]([H:30])([H:31])[C:6]([H:32])([H:33])[C@@:7]2([H:34])[C@:8]3([H:35])[C:9]([H:36])([H:37])[C:10]([H:38])=[C:11]4[C:12]([H:39])([H:40])[C@:13]([O:28][H:61])([H:42])[C:19]([H:43])([H:44])[C:20]([H:45])([H:46])[C@:21]4([C:22]([H:47])([H:48])[H:49])[C@@:23]3([H:50])[C:24]([H:51])([H:52])[C:25]([H:53])([H:54])[C@:26]12[C:27]([H:55])([H:56])[H:57])([H:58])([H:59])[H:60].[H][O:14][S:15](=[O:16])(=[O:17])[O:18][H:41]