SMIRKS
[H]OC(=O)[C@@]([H])(N([H])[C:7]([C@:6]1([H:37])[C:5]([H:25])([H:26])[C:4]([H:23])([H:24])[C:3](=[O:2])[N:22]1[H:38])=[O:8])C([H])([H])C1:C([H]):C([H]):C(O[H]):C([H]):C:1[H].[H][O:1][H:39]>>[O:1]([C:7]([C@:6]1([H:37])[C:5]([H:25])([H:26])[C:4]([H:23])([H:24])[C:3](=[O:2])[N:22]1[H:38])=[O:8])[H:39]
Derived Operators
EVODEX.1-F199 - Elemental Balance
| O | -3 |
| C | -9 |
| N | -1 |
| H | -11 |
EVODEX.1-M277 - Mass Difference
-181.07393
EVODEX.1-E900 - Reaction Operator E
[#8:2]=[#6:3](-[#7](-[#6@@](-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#8]-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H])-[#6:17].[#8:1](-[H:38])-[H]>>[#8:1](-[#6:3](=[#8:2])-[#6:17])-[H:38]
EVODEX.1-C916 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:11])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#8]-[H]):[#6](-[H]):[#6]:1-[H].[H]-[#8:26]>>[#6:11]-[#8:26]
EVODEX.1-N1146 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:11](-[#6@:5])=[#8:12])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#8]-[H]):[#6](-[H]):[#6]:1-[H].[H]-[#8:26]-[H:52]>>[#6:11](-[#6@:5])(=[#8:12])-[#8:26]-[H:52]
EVODEX.1-Em2 - Reaction Operator Em
[H]-[#7](-[#6])-[#6:4](-[#6:3])=[#8:5].[H]-[#8:13]>>[#6:3]-[#6:4](=[#8:5])-[#8:13]
EVODEX.1-Nm2 - Reaction Operator Nm
[H]-[#7](-[#6])-[#6:4](-[#6:3])=[#8:5].[H]-[#8:13]>>[#6:3]-[#6:4](=[#8:5])-[#8:13]
Source Full Reactions
EVODEX.1-R5753
[O:2]=[C:3]1[C:4]([H:23])([H:24])[C:5]([H:25])([H:26])[C@:6]([C:7](=[O:8])[N:9]([C@@:10]([C:11]([C:12]2:[C:13]([H:27]):[C:14]([H:28]):[C:15]([O:16][H:29]):[C:17]([H:30]):[C:18]:2[H:31])([H:32])[H:33])([C:19](=[O:20])[O:21][H:34])[H:35])[H:36])([H:37])[N:22]1[H:38].[H][O:1][H:39]>>[H][N:9]([C@@:10]([C:11]([C:12]1:[C:13]([H:27]):[C:14]([H:28]):[C:15]([O:16][H:29]):[C:17]([H:30]):[C:18]:1[H:31])([H:32])[H:33])([C:19](=[O:20])[O:21][H:34])[H:35])[H:36].[O:1]([C:7]([C@:6]1([H:37])[C:5]([H:25])([H:26])[C:4]([H:23])([H:24])[C:3](=[O:2])[N:22]1[H:38])=[O:8])[H:39]