SMIRKS
[H]OC(=O)[C@@]([H])(N([H])[C:7]([C@:6]1([H:33])[C:5]([H:23])([H:24])[C:4]([H:21])([H:22])[C:3](=[O:2])[N:20]1[H:34])=[O:8])C([H])([H])C1:C([H]):N:C([H]):N:1[H].[H][O:1][H:35]>>[O:1]([C:7]([C@:6]1([H:33])[C:5]([H:23])([H:24])[C:4]([H:21])([H:22])[C:3](=[O:2])[N:20]1[H:34])=[O:8])[H:35]
Derived Operators
EVODEX.1-F245 - Elemental Balance
| C | -6 |
| O | -2 |
| N | -3 |
| H | -9 |
EVODEX.1-M302 - Mass Difference
-155.06957
EVODEX.1-E969 - Reaction Operator E
[#8:2]=[#6:3](-[#7](-[#6](-[#6](-[#6]1:[#6](-[H]):[#7]:[#6](-[H]):[#7]:1-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H])-[#6:15].[#8:1](-[H:34])-[H]>>[#8:1](-[#6:3](=[#8:2])-[#6:15])-[H:34]
EVODEX.1-C596 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[#7](-[H])-[#6:3])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#7]:[#6](-[H]):[#7]:1-[H].[H]-[#8:1]>>[#8:1]-[#6:3]
EVODEX.1-N753 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[#7](-[H])-[#6:3](=[#8:2])-[#6:15])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#7]:[#6](-[H]):[#7]:1-[H].[H]-[#8:1]-[H:34]>>[#8:1](-[#6:3](=[#8:2])-[#6:15])-[H:34]
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-R5756
[O:2]=[C:3]1[C:4]([H:21])([H:22])[C:5]([H:23])([H:24])[C@:6]([C:7](=[O:8])[N:9]([C@@:10]([C:11]([C:12]2:[C:13]([H:25]):[N:14]:[C:15]([H:26]):[N:16]:2[H:27])([H:28])[H:29])([C:17](=[O:18])[O:19][H:30])[H:31])[H:32])([H:33])[N:20]1[H:34].[H][O:1][H:35]>>[H][N:9]([C@@:10]([C:11]([C:12]1:[C:13]([H:25]):[N:14]:[C:15]([H:26]):[N:16]:1[H:27])([H:28])[H:29])([C:17](=[O:18])[O:19][H:30])[H:31])[H:32].[O:1]([C:7]([C@:6]1([H:33])[C:5]([H:23])([H:24])[C:4]([H:21])([H:22])[C:3](=[O:2])[N:20]1[H:34])=[O:8])[H:35]