SMIRKS
[H]OC(=O)[C@@]([H])(N([H])[C:11]([C@@:10]1([H:35])[N:6]([C:4]([C@:2]([C:1]([H:37])([H:38])[H:39])([N:3]([H:21])[H:22])[H:36])=[O:5])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:9]1([H:27])[H:28])=[O:12])C([H])([H])O[H].[H][O:20][H:40]>>[C:1]([C@:2]([N:3]([H:21])[H:22])([C:4](=[O:5])[N:6]1[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:9]([H:27])([H:28])[C@:10]1([C:11](=[O:12])[O:20][H:40])[H:35])[H:36])([H:37])([H:38])[H:39]
Derived Operators
EVODEX.1-F108 - Elemental Balance
| O | -3 |
| C | -3 |
| N | -1 |
| H | -7 |
EVODEX.1-M555 - Mass Difference
-105.04261
EVODEX.1-E597 - Reaction Operator E
[#8:2]=[#6:3](-[#7](-[#6](-[#6](-[#8]-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H])-[#6:11].[#8:1](-[H:28])-[H]>>[#8:1](-[#6:3](=[#8:2])-[#6:11])-[H:28]
EVODEX.1-C1416 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:11]-[#6@@:10])-[#6](-[H])(-[H])-[#8]-[H].[H]-[#8:20]>>[#6:11](-[#6@:10])-[#8:20]
EVODEX.1-N1800 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:11](-[#6@@:10](-[H:35])(-[#7:6])-[#6:9])=[#8:12])-[#6](-[H])(-[H])-[#8]-[H].[H]-[#8:20]-[H:40]>>[#7:6]-[#6@@:10](-[#6:9])(-[#6:11](=[#8:12])-[#8:20]-[H:40])-[H:35]
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-R5609
[C:1]([C@:2]([N:3]([H:21])[H:22])([C:4](=[O:5])[N:6]1[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:9]([H:27])([H:28])[C@:10]1([C:11](=[O:12])[N:13]([C@@:14]([C:15]([O:16][H:29])([H:30])[H:31])([C:17](=[O:18])[O:19][H:32])[H:33])[H:34])[H:35])[H:36])([H:37])([H:38])[H:39].[H][O:20][H:40]>>[C:1]([C@:2]([N:3]([H:21])[H:22])([C:4](=[O:5])[N:6]1[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:9]([H:27])([H:28])[C@:10]1([C:11](=[O:12])[O:20][H:40])[H:35])[H:36])([H:37])([H:38])[H:39].[H][N:13]([C@@:14]([C:15]([O:16][H:29])([H:30])[H:31])([C:17](=[O:18])[O:19][H:32])[H:33])[H:34]