SMIRKS
[C:1]([C:2]([C:3]([H:21])([H:22])[H:23])([C:4](=[O:5])[C:6](=[O:7])[O:8][H:24])[H:25])([H:26])([H:27])[H:28]>>[H]N([H])[C@@:4]([H])([C:2]([C:1]([H:26])([H:27])[H:28])([C:3]([H:21])([H:22])[H:23])[H:25])[C:6](=[O:7])[O:8][H:24].[H]OC(=O)C(C([H])([H])C1:C([H]):C([H]):C([H]):C([H]):C:1[H])=[O:5]
Derived Operators
EVODEX.1-F194 - Elemental Balance
| O | 2 |
| C | 9 |
| N | 1 |
| H | 11 |
EVODEX.1-M126 - Mass Difference
165.07903
EVODEX.1-E893 - Reaction Operator E
[#6:2]-[#6:5](=[#8:6])-[#6:7]=[#8:8]>>[#6:2]-[#6:5](-[#6:7]=[#8:8])(-[#7](-[H])-[H])-[H].[#8:6]=[#6](-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])-[#6](=[#8])-[#8]-[H]
EVODEX.1-C454 - Reaction Operator C
[#6:5]=[#8:6]>>[H]-[#7](-[H])-[#6:5]-[H].[H]-[#8]-[#6](=[#8])-[#6](-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])=[#8:6]
EVODEX.1-N551 - Reaction Operator N
[#6:2]-[#6:5](=[#8:6])-[#6:7]>>[H]-[#7](-[H])-[#6:5](-[H])(-[#6:2])-[#6:7].[H]-[#8]-[#6](=[#8])-[#6](-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])=[#8:6]
EVODEX.1-Em18 - Reaction Operator Em
[#8:10]=[#6:11]-[#6:13](=[#8:14])-[#6:15]>>[#6](=[#8])-[#6](-[#6])=[#8:14].[H]-[#7](-[H])-[#6:13](-[H])(-[#6:11]=[#8:10])-[#6:15]
EVODEX.1-Nm14 - Reaction Operator Nm
[#6:11]-[#6:13](=[#8:14])-[#6:15]>>[#6]-[#6](-[#6])=[#8:14].[H]-[#7](-[H])-[#6:13](-[H])(-[#6:11])-[#6:15]
Source Full Reactions
EVODEX.1-R3640
[C:1]([C:2]([C:3]([H:21])([H:22])[H:23])([C:4](=[O:5])[C:6](=[O:7])[O:8][H:24])[H:25])([H:26])([H:27])[H:28].[H][C@:10]([N:9]([H:38])[H:39])([C:11]([C:12]1:[C:13]([H:29]):[C:14]([H:30]):[C:15]([H:31]):[C:16]([H:32]):[C:17]:1[H:33])([H:34])[H:35])[C:18](=[O:19])[O:20][H:36]>>[H][C@:4]([C:2]([C:1]([H:26])([H:27])[H:28])([C:3]([H:21])([H:22])[H:23])[H:25])([C:6](=[O:7])[O:8][H:24])[N:9]([H:38])[H:39].[O:5]=[C:10]([C:11]([C:12]1:[C:13]([H:29]):[C:14]([H:30]):[C:15]([H:31]):[C:16]([H:32]):[C:17]:1[H:33])([H:34])[H:35])[C:18](=[O:19])[O:20][H:36]