SMIRKS
O=[C:3]([C:2]([C:1]([H:22])([H:23])[H:24])([H:20])[H:21])[C:5](=[O:6])[O:7][H:19].[H]OC(=O)[C@]([H])(C([H])([H])C1:C([H]):N:C([H]):N:1[H])[N:8]([H:32])[H:33]>>[H][C:3]([C:2]([C:1]([H:22])([H:23])[H:24])([H:20])[H:21])([C:5](=[O:6])[O:7][H:19])[N:8]([H:32])[H:33]
Derived Operators
EVODEX.1-F433 - Elemental Balance
| O | -3 |
| C | -6 |
| N | -2 |
| H | -6 |
EVODEX.1-M419 - Mass Difference
-154.03788
EVODEX.1-E1242 - Reaction Operator E
[#7:1](-[#6@@](-[#6](-[#6]1:[#6](-[H]):[#7](-[H]):[#6](-[H]):[#7]:1)(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])(-[H:28])-[H:29].[#6:15]-[#6:16](=[#8])-[#6:18]=[#8:19]>>[#7:1](-[#6@@:16](-[#6:15])(-[#6:18]=[#8:19])-[H])(-[H:28])-[H:29]
EVODEX.1-C436 - Reaction Operator C
[#8]=[#6:5].[H]-[#8]-[#6](=[#8])-[#6@](-[H])(-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#7]:[#6](-[H]):[#7]:1-[H])-[#7:10]>>[H]-[#6@:5]-[#7:10]
EVODEX.1-N528 - Reaction Operator N
[#8]=[#6:5](-[#6:4])-[#6:7].[H]-[#8]-[#6](=[#8])-[#6@](-[H])(-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#7]:[#6](-[H]):[#7]:1-[H])-[#7:10](-[H:38])-[H:39]>>[H]-[#6@:5](-[#6:4])(-[#6:7])-[#7:10](-[H:38])-[H:39]
EVODEX.1-Em19 - Reaction Operator Em
[#6]-[#6](-[H])(-[#6])-[#7:5].[#8]=[#6:15](-[#6:14])-[#6:17]=[#8:18]>>[H]-[#6:15](-[#7:5])(-[#6:14])-[#6:17]=[#8:18]
EVODEX.1-Nm15 - Reaction Operator Nm
[#6]-[#6](-[H])(-[#6])-[#7:5].[#8]=[#6:15](-[#6:14])-[#6:17]>>[H]-[#6:15](-[#7:5])(-[#6:14])-[#6:17]
Source Full Reactions
EVODEX.1-R3671
[C:1]([C:2]([C:3](=[O:4])[C:5](=[O:6])[O:7][H:19])([H:20])[H:21])([H:22])([H:23])[H:24].[H][C@:9]([N:8]([H:32])[H:33])([C:10]([C:11]1:[C:12]([H:25]):[N:13]:[C:14]([H:26]):[N:15]:1[H:27])([H:28])[H:29])[C:16](=[O:17])[O:18][H:30]>>[H][C:3]([C:2]([C:1]([H:22])([H:23])[H:24])([H:20])[H:21])([C:5](=[O:6])[O:7][H:19])[N:8]([H:32])[H:33].[O:4]=[C:9]([C:10]([C:11]1:[C:12]([H:25]):[N:13]:[C:14]([H:26]):[N:15]:1[H:27])([H:28])[H:29])[C:16](=[O:17])[O:18][H:30]