SMIRKS
[H]N([H])[C@:5]([H])([C:4]([C:3]([S:2][C:1]([H:29])([H:30])[H:31])([H:27])[H:28])([H:25])[H:26])[C:7](=[O:8])[O:9][H:23].[H]OC(=O)C(C([H])([H])C([H])([H])C([H])([H])C(=O)O[H])=[O:17]>>[C:1]([S:2][C:3]([C:4]([C:5]([C:7](=[O:8])[O:9][H:23])=[O:17])([H:25])[H:26])([H:27])[H:28])([H:29])([H:30])[H:31]
Derived Operators
EVODEX.1-F291 - Elemental Balance
| C | -6 |
| N | -1 |
| O | -4 |
| H | -11 |
EVODEX.1-M317 - Mass Difference
-161.06883
EVODEX.1-E1056 - Reaction Operator E
[#6:2]-[#6@@:4](-[#7](-[H])-[H])(-[#6:6]=[#8:7])-[H].[#8]=[#6](-[#8]-[H])-[#6](-[#6](-[#6](-[#6](=[#8:16])-[#6](=[#8])-[#8]-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H]>>[#6:2]-[#6:4](-[#6:6]=[#8:7])=[#8:16]
EVODEX.1-C466 - Reaction Operator C
[H]-[#7](-[H])-[#6@:2]-[H].[H]-[#8]-[#6](=[#8])-[#6](-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#8]-[H])=[#8:15]>>[#6:2]=[#8:15]
EVODEX.1-N566 - Reaction Operator N
[H]-[#7](-[H])-[#6@:2](-[H])(-[#6:3])-[#6:5].[H]-[#8]-[#6](=[#8])-[#6](-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#8]-[H])=[#8:15]>>[#6:2](-[#6:3])(-[#6:5])=[#8:15]
EVODEX.1-Em14 - Reaction Operator Em
[#6](=[#8])-[#6](-[#6])=[#8:6].[H]-[#7](-[H])-[#6:11](-[H])(-[#6:12])-[#6:21]=[#8:22]>>[#8:6]=[#6:11](-[#6:12])-[#6:21]=[#8:22]
EVODEX.1-Nm12 - Reaction Operator Nm
[H]-[#7](-[H])-[#6:39](-[H])(-[#6:5])-[#6:37].[#6]-[#6](-[#6])=[#8:47]>>[#6:5]-[#6:39](-[#6:37])=[#8:47]
Source Full Reactions
EVODEX.1-R3843
[H][C@:5]([C:4]([C:3]([S:2][C:1]([H:29])([H:30])[H:31])([H:27])[H:28])([H:25])[H:26])([N:6]([H:21])[H:22])[C:7](=[O:8])[O:9][H:23].[O:10]=[C:11]([O:12][H:32])[C:13]([C:14]([C:15]([C:16](=[O:17])[C:18](=[O:19])[O:20][H:33])([H:34])[H:35])([H:36])[H:37])([H:38])[H:39]>>[C:1]([S:2][C:3]([C:4]([C:5]([C:7](=[O:8])[O:9][H:23])=[O:17])([H:25])[H:26])([H:27])[H:28])([H:29])([H:30])[H:31].[H][C:16]([N:6]([H:21])[H:22])([C:15]([C:14]([C:13]([C:11](=[O:10])[O:12][H:32])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])[C:18](=[O:19])[O:20][H:33]