SMIRKS
[H]C1:C(N([H])[C:11](=[O:12])[C@@:13]([N:14]([H:29])[H:30])([C:15]([C:16]([C:17]2([H:31])[C:18]([H:32])([H:33])[C:19]([H:34])([H:35])[C:20]([H:36])([H:37])[C:21]([H:38])([H:39])[C:22]2([H:40])[H:41])([H:42])[H:43])([H:44])[H:45])[H:46]):C([H]):C2:O:C(=O):C([H]):C(C([H])([H])[H]):C:2:C:1[H]>>[H]O[C:11](=[O:12])[C@@:13]([N:14]([H:29])[H:30])([C:15]([C:16]([C:17]1([H:31])[C:18]([H:32])([H:33])[C:19]([H:34])([H:35])[C:20]([H:36])([H:37])[C:21]([H:38])([H:39])[C:22]1([H:40])[H:41])([H:42])[H:43])([H:44])[H:45])[H:46]
Derived Operators
EVODEX.1-F228 - Elemental Balance
| O | -1 |
| C | -10 |
| N | -1 |
| H | -7 |
EVODEX.1-M290 - Mass Difference
-157.05281
EVODEX.1-E944 - Reaction Operator E
[#6:19]-[#6:20](=[#8:21])-[#7](-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[#6](-[H])(-[H])-[H]):[#6](-[H]):[#6](=[#8]):[#8]:[#6]:2:[#6]:1-[H])-[H]>>[#6:19]-[#6:20](=[#8:21])-[#8]-[H]
EVODEX.1-C576 - Reaction Operator C
[H]-[#6]1:[#6](-[#7](-[H])-[#6:11]):[#6](-[H]):[#6]2:[#8]:[#6](=[#8]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[H]):[#6]:2:[#6]:1-[H]>>[H]-[#8]-[#6:11]
EVODEX.1-N732 - Reaction Operator N
[H]-[#6]1:[#6](-[#7](-[H])-[#6:11](=[#8:12])-[#6@@:13]):[#6](-[H]):[#6]2:[#8]:[#6](=[#8]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[H]):[#6]:2:[#6]:1-[H]>>[H]-[#8]-[#6:11](=[#8:12])-[#6@@:13]
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-R5501
[C:1]([C:2]1:[C:3]([H:27]):[C:4](=[O:5]):[O:6]:[C:7]2:[C:8]([H:28]):[C:9]([N:10]([C:11](=[O:12])[C@@:13]([N:14]([H:29])[H:30])([C:15]([C:16]([C:17]3([H:31])[C:18]([H:32])([H:33])[C:19]([H:34])([H:35])[C:20]([H:36])([H:37])[C:21]([H:38])([H:39])[C:22]3([H:40])[H:41])([H:42])[H:43])([H:44])[H:45])[H:46])[H:47]):[C:23]([H:48]):[C:24]([H:49]):[C:25]:1:2)([H:50])([H:51])[H:52].[H][O:26][H:53]>>[C:11](=[O:12])([C@@:13]([N:14]([H:29])[H:30])([C:15]([C:16]([C:17]1([H:31])[C:18]([H:32])([H:33])[C:19]([H:34])([H:35])[C:20]([H:36])([H:37])[C:21]([H:38])([H:39])[C:22]1([H:40])[H:41])([H:42])[H:43])([H:44])[H:45])[H:46])[O:26][H:53].[H][N:10]([C:9]1:[C:8]([H:28]):[C:7]2:[O:6]:[C:4](=[O:5]):[C:3]([H:27]):[C:2]([C:1]([H:50])([H:51])[H:52]):[C:25]:2:[C:24]([H:49]):[C:23]:1[H:48])[H:47]