SMIRKS
[H]OC(=O)[C@@]([H])(N([H])[C:14]([C@:2]([C:1]([H:48])([H:49])[H:50])([N:3]([C:4](=[O:5])[O:6][C:7]([C:8]1:[C:9]([H:29]):[C:10]([H:30]):[C:11]([H:31]):[C:12]([H:32]):[C:13]:1[H:33])([H:34])[H:35])[H:36])[H:47])=[O:15])C([H])([H])C1:C([H]):C([H]):C([H]):C([H]):C:1[H].[H][O:28][H:51]>>[C:1]([C@:2]([N:3]([C:4](=[O:5])[O:6][C:7]([C:8]1:[C:9]([H:29]):[C:10]([H:30]):[C:11]([H:31]):[C:12]([H:32]):[C:13]:1[H:33])([H:34])[H:35])[H:36])([C:14](=[O:15])[O:28][H:51])[H:47])([H:48])([H:49])[H:50]
Derived Operators
EVODEX.1-F195 - Elemental Balance
| O | -2 |
| C | -9 |
| N | -1 |
| H | -11 |
EVODEX.1-M176 - Mass Difference
-165.07903
EVODEX.1-E894 - Reaction Operator E
[#6:7]-[#6:8](=[#8:9])-[#7](-[#6@@](-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H].[#8:1](-[H:39])-[H]>>[#8:1](-[#6:8](-[#6:7])=[#8:9])-[H:39]
EVODEX.1-C907 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:14])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H].[H]-[#8:28]>>[#6:14]-[#8:28]
EVODEX.1-N1139 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:14](-[#6@:2])=[#8:15])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H].[H]-[#8:28]-[H:51]>>[#6:14](-[#6@:2])(=[#8:15])-[#8:28]-[H:51]
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-R5673
[C:1]([C@:2]([N:3]([C:4](=[O:5])[O:6][C:7]([C:8]1:[C:9]([H:29]):[C:10]([H:30]):[C:11]([H:31]):[C:12]([H:32]):[C:13]:1[H:33])([H:34])[H:35])[H:36])([C:14](=[O:15])[N:16]([C@@:17]([C:18]([C:19]1:[C:20]([H:37]):[C:21]([H:38]):[C:22]([H:39]):[C:23]([H:40]):[C:24]:1[H:41])([H:42])[H:43])([C:25](=[O:26])[O:27][H:44])[H:45])[H:46])[H:47])([H:48])([H:49])[H:50].[H][O:28][H:51]>>[C:1]([C@:2]([N:3]([C:4](=[O:5])[O:6][C:7]([C:8]1:[C:9]([H:29]):[C:10]([H:30]):[C:11]([H:31]):[C:12]([H:32]):[C:13]:1[H:33])([H:34])[H:35])[H:36])([C:14](=[O:15])[O:28][H:51])[H:47])([H:48])([H:49])[H:50].[H][N:16]([C@@:17]([C:18]([C:19]1:[C:20]([H:37]):[C:21]([H:38]):[C:22]([H:39]):[C:23]([H:40]):[C:24]:1[H:41])([H:42])[H:43])([C:25](=[O:26])[O:27][H:44])[H:45])[H:46]