SMIRKS
[H]OC(=O)[C@@]([H])(N([H])[C:6]([C@:4]([C:2]([C:1]([H:42])([H:43])[H:44])([C:3]([H:24])([H:25])[H:26])[H:41])([N:5]([H:27])[H:28])[H:40])=[O:7])C([H])([H])C1:C([H]):N([H]):C2:C([H]):C([H]):C([H]):C([H]):C:1:2.[H][O:23][H:45]>>[C:1]([C:2]([C:3]([H:24])([H:25])[H:26])([C@:4]([N:5]([H:27])[H:28])([C:6](=[O:7])[O:23][H:45])[H:40])[H:41])([H:42])([H:43])[H:44]
Derived Operators
EVODEX.1-F202 - Elemental Balance
| O | -2 |
| C | -11 |
| N | -2 |
| H | -12 |
EVODEX.1-M181 - Mass Difference
-204.08996
EVODEX.1-E903 - Reaction Operator E
[#6:7]-[#6:8](=[#8:9])-[#7](-[#6@@](-[#6](-[#6]1:[#6](-[H]):[#7](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2)(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H].[#8:1](-[H:43])-[H]>>[#8:1](-[#6:8](-[#6:7])=[#8:9])-[H:43]
EVODEX.1-C906 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:7])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#7](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2.[H]-[#8:24]>>[#6:7]-[#8:24]
EVODEX.1-N1138 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:7](-[#6@@:5])=[#8:8])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#7](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2.[H]-[#8:24]-[H:44]>>[#6:7](-[#6@@:5])(=[#8:8])-[#8:24]-[H:44]
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-R5463
[C:1]([C:2]([C:3]([H:24])([H:25])[H:26])([C@:4]([N:5]([H:27])[H:28])([C:6](=[O:7])[N:8]([C@@:9]([C:10]([C:11]1:[C:12]([H:29]):[N:13]([H:30]):[C:14]2:[C:15]([H:31]):[C:16]([H:32]):[C:17]([H:33]):[C:18]([H:34]):[C:19]:1:2)([H:35])[H:36])([C:20](=[O:21])[O:22][H:37])[H:38])[H:39])[H:40])[H:41])([H:42])([H:43])[H:44].[H][O:23][H:45]>>[C:1]([C:2]([C:3]([H:24])([H:25])[H:26])([C@:4]([N:5]([H:27])[H:28])([C:6](=[O:7])[O:23][H:45])[H:40])[H:41])([H:42])([H:43])[H:44].[H][N:8]([C@@:9]([C:10]([C:11]1:[C:12]([H:29]):[N:13]([H:30]):[C:14]2:[C:15]([H:31]):[C:16]([H:32]):[C:17]([H:33]):[C:18]([H:34]):[C:19]:1:2)([H:35])[H:36])([C:20](=[O:21])[O:22][H:37])[H:38])[H:39]