SMIRKS
[H][C:16]([C:15]1([C:17]([H:39])([H:40])[H:41])[S:14][C@:13]2([H:35])[C@@:9]([N:8]([C:6]([C:5]([C:4](=[C:3]([C:2]([C:1]([H:51])([H:52])[H:53])([H:49])[H:50])[H:48])[H:47])([H:45])[H:46])=[O:7])[H:44])([H:34])[C:10](=[O:11])[N:12]2[C@@:18]1([H])[C:19](=[O:20])[O:21][H:42])([H:36])[H:37].[H][O:31][C:29]([C:27]([C:26]([C:25]([C:23](=[O:22])[O:24][H:54])([H:58])[H:59])([H:56])[H:57])=[O:28])=[O:30].O=[O:32]>>[C:29](=[O:30])=[O:31].[C:1]([C:2]([C:3](=[C:4]([C:5]([C:6](=[O:7])[N:8]([C@:9]1([H:34])[C:10](=[O:11])[N:12]2[C@:13]1([H:35])[S:14][C:16]([H:36])([H:37])[C:15]([C:17]([H:39])([H:40])[H:41])=[C:18]2[C:19](=[O:20])[O:21][H:42])[H:44])([H:45])[H:46])[H:47])[H:48])([H:49])[H:50])([H:51])([H:52])[H:53].[H][O:32][C:27]([C:26]([C:25]([C:23](=[O:22])[O:24][H:54])([H:58])[H:59])([H:56])[H:57])=[O:28]
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-R578
[H][C:16]([C:15]1([C:17]([H:39])([H:40])[H:41])[S:14][C@:13]2([H:35])[C@@:9]([N:8]([C:6]([C:5]([C:4](=[C:3]([C:2]([C:1]([H:51])([H:52])[H:53])([H:49])[H:50])[H:48])[H:47])([H:45])[H:46])=[O:7])[H:44])([H:34])[C:10](=[O:11])[N:12]2[C@@:18]1([H])[C:19](=[O:20])[O:21][H:42])([H:36])[H:37].[H][O:31][C:29]([C:27]([C:26]([C:25]([C:23](=[O:22])[O:24][H:54])([H:58])[H:59])([H:56])[H:57])=[O:28])=[O:30].[O:32]=[O:33]>>[C:29](=[O:30])=[O:31].[C:1]([C:2]([C:3](=[C:4]([C:5]([C:6](=[O:7])[N:8]([C@:9]1([H:34])[C:10](=[O:11])[N:12]2[C@:13]1([H:35])[S:14][C:16]([H:36])([H:37])[C:15]([C:17]([H:39])([H:40])[H:41])=[C:18]2[C:19](=[O:20])[O:21][H:42])[H:44])([H:45])[H:46])[H:47])[H:48])([H:49])[H:50])([H:51])([H:52])[H:53].[H][O:32][C:27]([C:26]([C:25]([C:23](=[O:22])[O:24][H:54])([H:58])[H:59])([H:56])[H:57])=[O:28].[H][O:33][H]