SMIRKS
[H]OC(=O)[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[N:14]([H:21])[H:22].O=[C:5]([C:4]([C:2]([C:1]([H:36])([H:37])[H:38])([C:3]([H:29])([H:30])[H:31])[H:35])([H:33])[H:34])[C:7](=[O:8])[O:9][H:32]>>[H][C@:5]([C:4]([C:2]([C:1]([H:36])([H:37])[H:38])([C:3]([H:29])([H:30])[H:31])[H:35])([H:33])[H:34])([C:7](=[O:8])[O:9][H:32])[N:14]([H:21])[H:22]
Derived Operators
EVODEX.1-F99 - Elemental Balance
| C | -5 |
| O | -3 |
| H | -8 |
EVODEX.1-M229 - Mass Difference
-116.04734
EVODEX.1-E684 - Reaction Operator E
[#6](-[#6](-[#6](-[H])(-[H])-[H])(-[#6@@](-[#7:5](-[H:23])-[H:24])(-[#6](=[#8])-[#8]-[H])-[H])-[H])(-[H])(-[H])-[H].[#6:14]-[#6:15](=[#8])-[#6:17]=[#8:18]>>[#7:5](-[#6:15](-[#6:14])(-[#6:17]=[#8:18])-[H])(-[H:23])-[H:24]
EVODEX.1-C444 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#7:5].[#8]=[#6:15]>>[H]-[#6:15]-[#7:5]
EVODEX.1-N541 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#7:5](-[H:23])-[H:24].[#8]=[#6:15](-[#6:14])-[#6:17]>>[H]-[#6:15](-[#7:5](-[H:23])-[H:24])(-[#6:14])-[#6:17]
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-R3693
[H][C@@:13]([C:11]([C:10]([H:26])([H:27])[H:28])([C:12]([H:18])([H:19])[H:20])[H:25])([N:14]([H:21])[H:22])[C:15](=[O:16])[O:17][H:23].[C:1]([C:2]([C:3]([H:29])([H:30])[H:31])([C:4]([C:5](=[O:6])[C:7](=[O:8])[O:9][H:32])([H:33])[H:34])[H:35])([H:36])([H:37])[H:38]>>[H][C@:5]([C:4]([C:2]([C:1]([H:36])([H:37])[H:38])([C:3]([H:29])([H:30])[H:31])[H:35])([H:33])[H:34])([C:7](=[O:8])[O:9][H:32])[N:14]([H:21])[H:22].[O:6]=[C:13]([C:11]([C:10]([H:26])([H:27])[H:28])([C:12]([H:18])([H:19])[H:20])[H:25])[C:15](=[O:16])[O:17][H:23]