SMIRKS
O=C(O[C:12]([C:13]1:[C:14]([H:25]):[C:15]([H:26]):[C:16]([H:27]):[C:17]([H:28]):[C:18]:1[H:29])([H:30])[H:31])[N:4]([C@@:5]([C:6]([S:7][H:19])([H:20])[H:21])([C:8](=[O:9])[O:10][H:22])[H:23])[H:24].[H][O:1][H:32]>>[H][N:4]([C@@:5]([C:6]([S:7][H:19])([H:20])[H:21])([C:8](=[O:9])[O:10][H:22])[H:23])[H:24].[O:1]([C:12]([C:13]1:[C:14]([H:25]):[C:15]([H:26]):[C:16]([H:27]):[C:17]([H:28]):[C:18]:1[H:29])([H:30])[H:31])[H:32]
Derived Operators
EVODEX.1-F55 - Elemental Balance
| O | -2 |
| C | -1 |
EVODEX.1-M14 - Mass Difference
-43.9898
EVODEX.1-E579 - Reaction Operator E
[#6:1]-[#6:2](-[#8]-[#6](=[#8])-[#7:6](-[#6:7])-[H:19])(-[H:20])-[H:21].[#8:13](-[H:25])-[H]>>[#6:1]-[#6:2](-[#8:13]-[H:25])(-[H:20])-[H:21].[#7:6](-[#6:7])(-[H:19])-[H]
EVODEX.1-C704 - Reaction Operator C
[#8]=[#6](-[#8]-[#6:10])-[#7:6].[H]-[#8:20]>>[#6:10]-[#8:20].[H]-[#7:6]
EVODEX.1-N869 - Reaction Operator N
[#8]=[#6](-[#8]-[#6:10](-[#6:11])(-[H:29])-[H:30])-[#7:6](-[#6@@:5])-[H:31].[H]-[#8:20]-[H:40]>>[#6:10](-[#6:11])(-[#8:20]-[H:40])(-[H:29])-[H:30].[H]-[#7:6](-[#6@@:5])-[H:31]
EVODEX.1-Em678 - Reaction Operator Em
[#8]=[#6](-[#8]-[#6:10]-[#6:11])-[#7:6]-[#6:5].[H]-[#8:20]>>[#6:10](-[#6:11])-[#8:20].[H]-[#7:6]-[#6:5]
EVODEX.1-Cm271 - Reaction Operator Cm
[#6](-[#8]-[#6:10])-[#7:6].[H]-[#8:20]>>[#6:10]-[#8:20].[H]-[#7:6]
EVODEX.1-Nm611 - Reaction Operator Nm
[#8]=[#6](-[#8]-[#6:10]-[#6:11])-[#7:6]-[#6:5].[H]-[#8:20]>>[#6:10](-[#6:11])-[#8:20].[H]-[#7:6]-[#6:5]
Source Full Reactions
EVODEX.1-R6450
[O:2]=[C:3]([N:4]([C@@:5]([C:6]([S:7][H:19])([H:20])[H:21])([C:8](=[O:9])[O:10][H:22])[H:23])[H:24])[O:11][C:12]([C:13]1:[C:14]([H:25]):[C:15]([H:26]):[C:16]([H:27]):[C:17]([H:28]):[C:18]:1[H:29])([H:30])[H:31].[H][O:1][H:32]>>[H][N:4]([C@@:5]([C:6]([S:7][H:19])([H:20])[H:21])([C:8](=[O:9])[O:10][H:22])[H:23])[H:24].[O:2]=[C:3]=[O:11].[O:1]([C:12]([C:13]1:[C:14]([H:25]):[C:15]([H:26]):[C:16]([H:27]):[C:17]([H:28]):[C:18]:1[H:29])([H:30])[H:31])[H:32]