SMIRKS
[H][C:1]([C:2]1=[C:3]([H:23])[N:4]2[C:5](=[O:6])[C:7]([H:24])([H:25])[C@@:8]2([H:26])[S:9][C:10]1([H:27])[H:28])([H:29])[H:30].[H]OC(=O)[C:16]([C:15]([C:14]([C:12](=[O:11])[O:13][H:32])([H:36])[H:37])([H:34])[H:35])=[O:17].[O:21]=[O:22]>>[H][O:21][C:1]([C:2]1=[C:3]([H:23])[N:4]2[C:5](=[O:6])[C:7]([H:24])([H:25])[C@@:8]2([H:26])[S:9][C:10]1([H:27])[H:28])([H:29])[H:30].[H][O:22][C:16]([C:15]([C:14]([C:12](=[O:11])[O:13][H:32])([H:36])[H:37])([H:34])[H:35])=[O:17]
Derived Operators
EVODEX.1-F55 - Elemental Balance
| O | -2 |
| C | -1 |
EVODEX.1-M14 - Mass Difference
-43.9898
EVODEX.1-E580 - Reaction Operator E
[#6:4](-[#6@:3])(-[H:22])(-[H:23])-[H].[#6:14]-[#6:15](=[#8:16])-[#6](=[#8])-[#8]-[H].[#8:20]=[#8:21]>>[#6:4](-[#6@:3])(-[#8:20]-[H])(-[H:22])-[H:23].[#6:14]-[#6:15](=[#8:16])-[#8:21]-[H]
EVODEX.1-C55 - Reaction Operator C
[H]-[#6:5].[H]-[#8]-[#6](=[#8])-[#6:19].[#8:24]=[#8:25]>>[H]-[#8:24]-[#6:5].[H]-[#8:25]-[#6:19]
EVODEX.1-N168 - Reaction Operator N
[H]-[#6:1](-[#6:2])(-[H:27])-[H:28].[H]-[#8]-[#6](=[#8])-[#6:15](-[#6:14])=[#8:16].[#8:20]=[#8:21]>>[H]-[#8:20]-[#6:1](-[#6:2])(-[H:27])-[H:28].[H]-[#8:21]-[#6:15](-[#6:14])=[#8:16]
EVODEX.1-Em250 - Reaction Operator Em
[H]-[#6:1]-[#6:2].[#8]-[#6](=[#8])-[#6:15](-[#6:14])=[#8:16].[#8:20]=[#8:21]>>[H]-[#8:20]-[#6:1]-[#6:2].[H]-[#8:21]-[#6:15](-[#6:14])=[#8:16]
EVODEX.1-Cm92 - Reaction Operator Cm
[H]-[#6:5].[#6]-[#6:19].[#8:24]=[#8:25]>>[H]-[#8:24]-[#6:5].[H]-[#8:25]-[#6:19]
EVODEX.1-Nm248 - Reaction Operator Nm
[H]-[#6:1]-[#6:2].[#8]-[#6](=[#8])-[#6:15](-[#6:14])=[#8:16].[#8:20]=[#8:21]>>[H]-[#8:20]-[#6:1]-[#6:2].[H]-[#8:21]-[#6:15](-[#6:14])=[#8:16]
Source Full Reactions
EVODEX.1-R378
[H][C:1]([C:2]1=[C:3]([H:23])[N:4]2[C:5](=[O:6])[C:7]([H:24])([H:25])[C@@:8]2([H:26])[S:9][C:10]1([H:27])[H:28])([H:29])[H:30].[H][O:20][C:18]([C:16]([C:15]([C:14]([C:12](=[O:11])[O:13][H:32])([H:36])[H:37])([H:34])[H:35])=[O:17])=[O:19].[O:21]=[O:22]>>[C:18](=[O:19])=[O:20].[H][O:21][C:1]([C:2]1=[C:3]([H:23])[N:4]2[C:5](=[O:6])[C:7]([H:24])([H:25])[C@@:8]2([H:26])[S:9][C:10]1([H:27])[H:28])([H:29])[H:30].[H][O:22][C:16]([C:15]([C:14]([C:12](=[O:11])[O:13][H:32])([H:36])[H:37])([H:34])[H:35])=[O:17]