SMIRKS
[H]OC(=O)C([H])([H])C([H])(C(=O)O[H])[N:1]([H:38])[H:39].O=[C:13]([C:11](=[O:10])[O:12][H:40])[C:15]([C:16]1:[C:17]([H:41]):[C:18]([I:19]):[C:20]([O:21][C:22]2:[C:23]([H:42]):[C:24]([H:43]):[C:25]([O:26][H:44]):[C:27]([I:28]):[C:29]:2[H:45]):[C:30]([I:31]):[C:32]:1[H:46])([H:47])[H:48]>>[H][C@@:13]([N:1]([H:38])[H:39])([C:11](=[O:10])[O:12][H:40])[C:15]([C:16]1:[C:17]([H:41]):[C:18]([I:19]):[C:20]([O:21][C:22]2:[C:23]([H:42]):[C:24]([H:43]):[C:25]([O:26][H:44]):[C:27]([I:28]):[C:29]:2[H:45]):[C:30]([I:31]):[C:32]:1[H:46])([H:47])[H:48]
Derived Operators
EVODEX.1-F173 - Elemental Balance
| O | -5 |
| C | -4 |
| H | -4 |
EVODEX.1-M264 - Mass Difference
-132.00582
EVODEX.1-E843 - Reaction Operator E
[#7:1](-[#6@](-[#6](-[#6](=[#8])-[#8]-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])(-[H:26])-[H:27].[#6:15]-[#6:16](=[#8])-[#6:18]=[#8:19]>>[#7:1](-[#6:16](-[#6:15])(-[#6:18]=[#8:19])-[H])(-[H:26])-[H:27]
EVODEX.1-C422 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#8]-[H])-[#7:1].[#8]=[#6:13]>>[H]-[#6@@:13]-[#7:1]
EVODEX.1-N503 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#8]-[H])-[#7:1](-[H:26])-[H:27].[#8]=[#6:13](-[#6:11])-[#6:15]>>[H]-[#6@@:13](-[#7:1](-[H:26])-[H:27])(-[#6:11])-[#6:15]
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-R3622
[H][C:2]([N:1]([H:38])[H:39])([C:3]([C:4](=[O:5])[O:6][H:33])([H:34])[H:35])[C:7](=[O:8])[O:9][H:36].[O:10]=[C:11]([O:12][H:40])[C:13](=[O:14])[C:15]([C:16]1:[C:17]([H:41]):[C:18]([I:19]):[C:20]([O:21][C:22]2:[C:23]([H:42]):[C:24]([H:43]):[C:25]([O:26][H:44]):[C:27]([I:28]):[C:29]:2[H:45]):[C:30]([I:31]):[C:32]:1[H:46])([H:47])[H:48]>>[C:2]([C:3]([C:4](=[O:5])[O:6][H:33])([H:34])[H:35])([C:7](=[O:8])[O:9][H:36])=[O:14].[H][C@@:13]([N:1]([H:38])[H:39])([C:11](=[O:10])[O:12][H:40])[C:15]([C:16]1:[C:17]([H:41]):[C:18]([I:19]):[C:20]([O:21][C:22]2:[C:23]([H:42]):[C:24]([H:43]):[C:25]([O:26][H:44]):[C:27]([I:28]):[C:29]:2[H:45]):[C:30]([I:31]):[C:32]:1[H:46])([H:47])[H:48]