SMIRKS
[H]OC(=O)[C@@]([H])(N([H])[C:16]([C:15]([N:14]([C:3](=[O:2])[C:4]([N:5]([C:6](=[O:7])[C:8]1:[C:9]([H:30]):[C:10]([H:31]):[C:11]([H:32]):[C:12]([H:33]):[C:13]:1[H:34])[H:35])([H:36])[H:37])[H:50])([H:48])[H:49])=[O:17])C([H])([H])C1:C([H]):C([H]):C([H]):C([H]):C:1[H]>>[H]O[C:16]([C:15]([N:14]([C:3](=[O:2])[C:4]([N:5]([C:6](=[O:7])[C:8]1:[C:9]([H:30]):[C:10]([H:31]):[C:11]([H:32]):[C:12]([H:33]):[C:13]:1[H:34])[H:35])([H:36])[H:37])[H:50])([H:48])[H:49])=[O:17]
Derived Operators
EVODEX.1-F197 - Elemental Balance
| O | -1 |
| C | -9 |
| N | -1 |
| H | -9 |
EVODEX.1-M177 - Mass Difference
-147.06847
EVODEX.1-E898 - Reaction Operator E
[#6:7]-[#6:8](=[#8:9])-[#7](-[#6@@](-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H]>>[#8](-[#6:8](-[#6:7])=[#8:9])-[H]
EVODEX.1-C615 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:8])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H]>>[H]-[#8]-[#6:8]
EVODEX.1-N770 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:8](-[#6:7])=[#8:9])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H]>>[H]-[#8]-[#6:8](-[#6:7])=[#8:9]
EVODEX.1-Em3 - Reaction Operator Em
[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]>>[H]-[#8]-[#6:42](-[#6:40])=[#8:43]
EVODEX.1-Nm3 - Reaction Operator Nm
[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]>>[H]-[#8]-[#6:42](-[#6:40])=[#8:43]
Source Full Reactions
EVODEX.1-R5691
[O:2]=[C:3]([C:4]([N:5]([C:6](=[O:7])[C:8]1:[C:9]([H:30]):[C:10]([H:31]):[C:11]([H:32]):[C:12]([H:33]):[C:13]:1[H:34])[H:35])([H:36])[H:37])[N:14]([C:15]([C:16](=[O:17])[N:18]([C@@:19]([C:20]([C:21]1:[C:22]([H:38]):[C:23]([H:39]):[C:24]([H:40]):[C:25]([H:41]):[C:26]:1[H:42])([H:43])[H:44])([C:27](=[O:28])[O:29][H:45])[H:46])[H:47])([H:48])[H:49])[H:50].[H][O:1][H:51]>>[H][N:18]([C@@:19]([C:20]([C:21]1:[C:22]([H:38]):[C:23]([H:39]):[C:24]([H:40]):[C:25]([H:41]):[C:26]:1[H:42])([H:43])[H:44])([C:27](=[O:28])[O:29][H:45])[H:46])[H:47].[O:1]([C:16]([C:15]([N:14]([C:3](=[O:2])[C:4]([N:5]([C:6](=[O:7])[C:8]1:[C:9]([H:30]):[C:10]([H:31]):[C:11]([H:32]):[C:12]([H:33]):[C:13]:1[H:34])[H:35])([H:36])[H:37])[H:50])([H:48])[H:49])=[O:17])[H:51]