SMIRKS
[H]OC(=O)[C@]([H])(C([H])([H])C(=O)C1:C([H]):C([H]):C([H]):C([H]):C:1N([H])[H])[N:12]([H:33])[H:34].O=[C:19]([C:17](=[O:16])[O:18][H:41])[C:21]([O:22][H:42])([C:23]1:[C:24]([H:43]):[C:25]([H:44]):[C:26]([H:45]):[C:27]([H:46]):[C:28]:1[H:47])[H:48]>>[H][C:19]([N:12]([H:33])[H:34])([C:17](=[O:16])[O:18][H:41])[C:21]([O:22][H:42])([C:23]1:[C:24]([H:43]):[C:25]([H:44]):[C:26]([H:45]):[C:27]([H:46]):[C:28]:1[H:47])[H:48]
Derived Operators
EVODEX.1-F438 - Elemental Balance
| C | -10 |
| O | -4 |
| N | -1 |
| H | -9 |
EVODEX.1-M421 - Mass Difference
-207.05317
EVODEX.1-E1247 - Reaction Operator E
[#6:3]-[#6:5](=[#8])-[#6:7]=[#8:8].[#7](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[#6](=[#8])-[#6](-[#6@](-[#7:21](-[H:39])-[H:40])(-[#6](=[#8])-[#8]-[H])-[H])(-[H])-[H])(-[H])-[H]>>[#6:3]-[#6:5](-[#6:7]=[#8:8])(-[#7:21](-[H:39])-[H:40])-[H]
EVODEX.1-C464 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6@](-[H])(-[#6](-[H])(-[H])-[#6](=[#8])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[#7](-[H])-[H])-[#7:12].[#8]=[#6:19]>>[H]-[#6:19]-[#7:12]
EVODEX.1-N564 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6@](-[H])(-[#6](-[H])(-[H])-[#6](=[#8])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[#7](-[H])-[H])-[#7:12](-[H:33])-[H:34].[#8]=[#6:19](-[#6:17])-[#6:21]>>[H]-[#6:19](-[#7:12](-[H:33])-[H:34])(-[#6:17])-[#6:21]
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-R3833
[H][C@@:11]([C:10]([C:8]([C:7]1:[C:2]([N:1]([H:39])[H:40]):[C:3]([H:29]):[C:4]([H:30]):[C:5]([H:31]):[C:6]:1[H:32])=[O:9])([H:37])[H:38])([N:12]([H:33])[H:34])[C:13](=[O:14])[O:15][H:35].[O:16]=[C:17]([O:18][H:41])[C:19](=[O:20])[C:21]([O:22][H:42])([C:23]1:[C:24]([H:43]):[C:25]([H:44]):[C:26]([H:45]):[C:27]([H:46]):[C:28]:1[H:47])[H:48]>>[H][C:19]([N:12]([H:33])[H:34])([C:17](=[O:16])[O:18][H:41])[C:21]([O:22][H:42])([C:23]1:[C:24]([H:43]):[C:25]([H:44]):[C:26]([H:45]):[C:27]([H:46]):[C:28]:1[H:47])[H:48].[N:1]([C:2]1:[C:3]([H:29]):[C:4]([H:30]):[C:5]([H:31]):[C:6]([H:32]):[C:7]:1[C:8](=[O:9])[C:10]([C:11]([C:13](=[O:14])[O:15][H:35])=[O:20])([H:37])[H:38])([H:39])[H:40]