SMIRKS
[H][C:15]([C:14]1([C:16]([H:38])([H:39])[H:40])[S:13][C:12]2([H:34])[C@@:8]([N:7]([C:5]([C:4]([C:3]([C:2]([C:1]([H:50])([H:51])[H:52])([H:48])[H:49])([H:46])[H:47])([H:44])[H:45])=[O:6])[H:43])([H:33])[C:9](=[O:10])[N:11]2[C:17]1([H])[C:18](=[O:19])[O:20][H:41])([H:35])[H:36].[H][O:30][C:28]([C:26]([C:25]([C:24]([C:22](=[O:21])[O:23][H:53])([H:57])[H:58])([H:55])[H:56])=[O:27])=[O:29].O=[O:31]>>[C:28](=[O:29])=[O:30].[C:1]([C:2]([C:3]([C:4]([C:5](=[O:6])[N:7]([C@:8]1([H:33])[C:9](=[O:10])[N:11]2[C:12]1([H:34])[S:13][C:15]([H:35])([H:36])[C:14]([C:16]([H:38])([H:39])[H:40])=[C:17]2[C:18](=[O:19])[O:20][H:41])[H:43])([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([H:50])([H:51])[H:52].[H][O:31][C:26]([C:25]([C:24]([C:22](=[O:21])[O:23][H:53])([H:57])[H:58])([H:55])[H:56])=[O:27]
Derived Operators
EVODEX.1-F33 - Elemental Balance
| O | -1 |
| H | -2 |
EVODEX.1-M4 - Mass Difference
-18.010559999999998
EVODEX.1-E504 - Reaction Operator E
[#6:1](-[#6:2]1(-[#6:3])-[#16:4]-[#6:5]-[#7:18]-[#6:19]-1(-[#6:20]=[#8:21])-[H])(-[H:48])(-[H:49])-[H].[#6:27]-[#6:28](=[#8:29])-[#6:30](=[#8:31])-[#8:32]-[H].[#8:33]=[#8]>>[#6:30](=[#8:31])=[#8:32].[#6:1]1(-[H:48])(-[H:49])-[#6:2](-[#6:3])=[#6:19](-[#6:20]=[#8:21])-[#7:18]-[#6:5]-[#16:4]-1.[#6:27]-[#6:28](=[#8:29])-[#8:33]-[H]
EVODEX.1-C1048 - Reaction Operator C
([H]-[#6:15]-[#6:14](-[#16:13])-[#6:17]-[H].[#6@@:8]).[H]-[#8:30]-[#6:28]-[#6:26].[#8]=[#8:31]>>[#6:28]=[#8:30].([#16:13]-[#6:15]-[#6:14]=[#6:17].[#6@:8]).[H]-[#8:31]-[#6:26]
EVODEX.1-N1298 - Reaction Operator N
[H]-[#6:15](-[#6:14]1(-[#6:16])-[#16:13]-[#6:12]2-[#6@@:8](-[#7:7])(-[H:33])-[#6:9]-[#7:11]-2-[#6:17]-1(-[H])-[#6:18])(-[H:35])-[H:36].[H]-[#8:30]-[#6:28](-[#6:26](-[#6:25])=[#8:27])=[#8:29].[#8]=[#8:31]>>[#6:28](=[#8:29])=[#8:30].[#7:7]-[#6@:8]1(-[H:33])-[#6:9]-[#7:11]2-[#6:12]-1-[#16:13]-[#6:15](-[H:35])(-[H:36])-[#6:14](-[#6:16])=[#6:17]-2-[#6:18].[H]-[#8:31]-[#6:26](-[#6:25])=[#8:27]
EVODEX.1-Em288 - Reaction Operator Em
[H]-[#6:1]-[#6:2]1(-[#6:3])-[#16:4]-[#6:5]-[#7:18]-[#6:19]-1(-[H])-[#6:20]=[#8:21].[H]-[#8:32]-[#6:30](-[#6:28](-[#6:27])=[#8:29])=[#8:31].[#8]=[#8:33]>>[#6:30](=[#8:31])=[#8:32].[#6:1]1-[#6:2](-[#6:3])=[#6:19](-[#6:20]=[#8:21])-[#7:18]-[#6:5]-[#16:4]-1.[H]-[#8:33]-[#6:28](-[#6:27])=[#8:29]
EVODEX.1-Cm206 - Reaction Operator Cm
[H]-[#6:1]-[#6:2](-[#16:4])-[#6:19]-[H].[H]-[#8:32]-[#6:30]-[#6:28].[#8]=[#8:33]>>[#6:30]=[#8:32].[#6:1](-[#6:2]=[#6:19])-[#16:4].[H]-[#8:33]-[#6:28]
EVODEX.1-Nm286 - Reaction Operator Nm
[H]-[#6:1]-[#6:2]1(-[#6:3])-[#16:4]-[#6:5]-[#7:18]-[#6:19]-1(-[H])-[#6:20].[H]-[#8:32]-[#6:30](-[#6:28](-[#6:27])=[#8:29])=[#8:31].[#8]=[#8:33]>>[#6:30](=[#8:31])=[#8:32].[#6:1]1-[#6:2](-[#6:3])=[#6:19](-[#6:20])-[#7:18]-[#6:5]-[#16:4]-1.[H]-[#8:33]-[#6:28](-[#6:27])=[#8:29]
Source Full Reactions
EVODEX.1-R580
[H][C:15]([C:14]1([C:16]([H:38])([H:39])[H:40])[S:13][C:12]2([H:34])[C@@:8]([N:7]([C:5]([C:4]([C:3]([C:2]([C:1]([H:50])([H:51])[H:52])([H:48])[H:49])([H:46])[H:47])([H:44])[H:45])=[O:6])[H:43])([H:33])[C:9](=[O:10])[N:11]2[C:17]1([H])[C:18](=[O:19])[O:20][H:41])([H:35])[H:36].[H][O:30][C:28]([C:26]([C:25]([C:24]([C:22](=[O:21])[O:23][H:53])([H:57])[H:58])([H:55])[H:56])=[O:27])=[O:29].[O:31]=[O:32]>>[C:28](=[O:29])=[O:30].[C:1]([C:2]([C:3]([C:4]([C:5](=[O:6])[N:7]([C@:8]1([H:33])[C:9](=[O:10])[N:11]2[C:12]1([H:34])[S:13][C:15]([H:35])([H:36])[C:14]([C:16]([H:38])([H:39])[H:40])=[C:17]2[C:18](=[O:19])[O:20][H:41])[H:43])([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([H:50])([H:51])[H:52].[H][O:31][C:26]([C:25]([C:24]([C:22](=[O:21])[O:23][H:53])([H:57])[H:58])([H:55])[H:56])=[O:27].[H][O:32][H]