SMIRKS
[C:1]([S:2][C:3]([C:4]([C:5](=[O:6])[C:7](=[O:8])[O:9][H:20])([H:21])[H:22])([H:23])[H:24])([H:25])([H:26])[H:27]>>[H]N([H])[C@:5]([H])([C:4]([C:3]([S:2][C:1]([H:25])([H:26])[H:27])([H:23])[H:24])([H:21])[H:22])[C:7](=[O:8])[O:9][H:20].[H]OC(=O)C(C([H])([H])C([H])([H])C(=O)O[H])=[O:6]
Derived Operators
EVODEX.1-F179 - Elemental Balance
| O | 4 |
| C | 5 |
| N | 1 |
| H | 9 |
EVODEX.1-M35 - Mass Difference
147.05317
EVODEX.1-C87 - Reaction Operator C
[#6:14]=[#8:15]>>[H]-[#8]-[#6](=[#8])-[#6](-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#8]-[H])=[#8:15].[H]-[#7](-[H])-[#6@:14]-[H]
EVODEX.1-N91 - Reaction Operator N
[#6:12]-[#6:14](=[#8:15])-[#6:16]>>[H]-[#8]-[#6](=[#8])-[#6](-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#8]-[H])=[#8:15].[H]-[#7](-[H])-[#6@:14](-[H])(-[#6:12])-[#6:16]
EVODEX.1-Em18 - Reaction Operator Em
[#8:10]=[#6:11]-[#6:13](=[#8:14])-[#6:15]>>[#6](=[#8])-[#6](-[#6])=[#8:14].[H]-[#7](-[H])-[#6:13](-[H])(-[#6:11]=[#8:10])-[#6:15]
EVODEX.1-Nm14 - Reaction Operator Nm
[#6:11]-[#6:13](=[#8:14])-[#6:15]>>[#6]-[#6](-[#6])=[#8:14].[H]-[#7](-[H])-[#6:13](-[H])(-[#6:11])-[#6:15]
Source Full Reactions
EVODEX.1-R3601
[C:1]([S:2][C:3]([C:4]([C:5](=[O:6])[C:7](=[O:8])[O:9][H:20])([H:21])[H:22])([H:23])[H:24])([H:25])([H:26])[H:27].[H][C@@:11]([N:10]([H:35])[H:36])([C:12]([C:13]([C:14](=[O:15])[O:16][H:28])([H:29])[H:30])([H:31])[H:32])[C:17](=[O:18])[O:19][H:33]>>[H][C@@:5]([C:4]([C:3]([S:2][C:1]([H:25])([H:26])[H:27])([H:23])[H:24])([H:21])[H:22])([C:7](=[O:8])[O:9][H:20])[N:10]([H:35])[H:36].[O:6]=[C:11]([C:12]([C:13]([C:14](=[O:15])[O:16][H:28])([H:29])[H:30])([H:31])[H:32])[C:17](=[O:18])[O:19][H:33]