SMIRKS
[H]N([H])[C@@:5]([H])([C:4]([C:2]([C:1]([H:29])([H:30])[H:31])([C:3]([H:19])([H:20])[H:21])[H:28])([H:26])[H:27])[C:7](=[O:8])[O:9][H:24].[H]OC(=O)C(C([H])([H])C(=O)O[H])=[O:15]>>[C:1]([C:2]([C:3]([H:19])([H:20])[H:21])([C:4]([C:5]([C:7](=[O:8])[O:9][H:24])=[O:15])([H:26])[H:27])[H:28])([H:29])([H:30])[H:31]
Derived Operators
EVODEX.1-F429 - Elemental Balance
| C | -4 |
| O | -4 |
| N | -1 |
| H | -7 |
EVODEX.1-M560 - Mass Difference
-133.03751
EVODEX.1-E1239 - Reaction Operator E
[#7](-[#6@@:2](-[#6:3])(-[#6:14]=[#8:15])-[H])(-[H])-[H].[#8]=[#6](-[#8]-[H])-[#6](-[#6](=[#8:22])-[#6](=[#8])-[#8]-[H])(-[H])-[H]>>[#6:2](-[#6:3])(-[#6:14]=[#8:15])=[#8:22]
EVODEX.1-C423 - Reaction Operator C
[H]-[#7](-[H])-[#6@@:5]-[H].[H]-[#8]-[#6](=[#8])-[#6](-[#6](-[H])(-[H])-[#6](=[#8])-[#8]-[H])=[#8:15]>>[#6:5]=[#8:15]
EVODEX.1-N504 - Reaction Operator N
[H]-[#7](-[H])-[#6@@:5](-[H])(-[#6:4])-[#6:7].[H]-[#8]-[#6](=[#8])-[#6](-[#6](-[H])(-[H])-[#6](=[#8])-[#8]-[H])=[#8:15]>>[#6:4]-[#6:5](-[#6:7])=[#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-R3680
[H][C@@:5]([C:4]([C:2]([C:1]([H:29])([H:30])[H:31])([C:3]([H:19])([H:20])[H:21])[H:28])([H:26])[H:27])([N:6]([H:22])[H:23])[C:7](=[O:8])[O:9][H:24].[O:10]=[C:11]([O:12][H:32])[C:13]([C:14](=[O:15])[C:16](=[O:17])[O:18][H:33])([H:34])[H:35]>>[C:1]([C:2]([C:3]([H:19])([H:20])[H:21])([C:4]([C:5]([C:7](=[O:8])[O:9][H:24])=[O:15])([H:26])[H:27])[H:28])([H:29])([H:30])[H:31].[H][C:14]([N:6]([H:22])[H:23])([C:13]([C:11](=[O:10])[O:12][H:32])([H:34])[H:35])[C:16](=[O:17])[O:18][H:33]