SMIRKS
[H]C1:C(N([H])[C:9]([C@@:7]([N:6]([C:4]([C@:2]([C:1]([H:45])([H:46])[H:47])([N:3]([H:28])[H:29])[H:44])=[O:5])[H:43])([C:8]([H:30])([H:31])[H:32])[H:42])=[O:10]):C([H]):C2:O:C(=O):C([H]):C(C([H])([H])C(=O)N([H])[H]):C:2:C:1[H].[H][O:27][H:48]>>[C:1]([C@:2]([N:3]([H:28])[H:29])([C:4](=[O:5])[N:6]([C@@:7]([C:8]([H:30])([H:31])[H:32])([C:9](=[O:10])[O:27][H:48])[H:42])[H:43])[H:44])([H:45])([H:46])[H:47]
Derived Operators
EVODEX.1-F480 - Elemental Balance
| C | -11 |
| O | -3 |
| N | -2 |
| H | -10 |
EVODEX.1-M165 - Mass Difference
-218.0692
EVODEX.1-E1294 - Reaction Operator E
[#6:23](-[#6@:22])(=[#8:24])-[#7](-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[#6](-[#6](-[#7](-[H])-[H])=[#8])(-[H])-[H]):[#6](-[H]):[#6](=[#8]):[#8]:[#6]:2:[#6]:1-[H])-[H].[#8:41](-[H:72])-[H]>>[#6:23](-[#6@:22])(=[#8:24])-[#8:41]-[H:72]
EVODEX.1-C561 - Reaction Operator C
[H]-[#6]1:[#6](-[#7](-[H])-[#6:9]):[#6](-[H]):[#6]2:[#8]:[#6](=[#8]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[H]):[#6]:2:[#6]:1-[H].[H]-[#8:27]>>[#6:9]-[#8:27]
EVODEX.1-N714 - Reaction Operator N
[H]-[#6]1:[#6](-[#7](-[H])-[#6:9](-[#6@@:7])=[#8:10]):[#6](-[H]):[#6]2:[#8]:[#6](=[#8]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[H]):[#6]:2:[#6]:1-[H].[H]-[#8:27]-[H:48]>>[#6:9](-[#6@@:7])(=[#8:10])-[#8:27]-[H:48]
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-R5492
[C:1]([C@:2]([N:3]([H:28])[H:29])([C:4](=[O:5])[N:6]([C@@:7]([C:8]([H:30])([H:31])[H:32])([C:9](=[O:10])[N:11]([C:12]1:[C:13]([H:33]):[C:14]([H:34]):[C:15]2:[C:16]([C:17]([C:18]([N:19]([H:35])[H:36])=[O:20])([H:37])[H:38]):[C:21]([H:39]):[C:22](=[O:23]):[O:24]:[C:25]:2:[C:26]:1[H:40])[H:41])[H:42])[H:43])[H:44])([H:45])([H:46])[H:47].[H][O:27][H:48]>>[C:1]([C@:2]([N:3]([H:28])[H:29])([C:4](=[O:5])[N:6]([C@@:7]([C:8]([H:30])([H:31])[H:32])([C:9](=[O:10])[O:27][H:48])[H:42])[H:43])[H:44])([H:45])([H:46])[H:47].[H][N:11]([C:12]1:[C:13]([H:33]):[C:14]([H:34]):[C:15]2:[C:16]([C:17]([C:18]([N:19]([H:35])[H:36])=[O:20])([H:37])[H:38]):[C:21]([H:39]):[C:22](=[O:23]):[O:24]:[C:25]:2:[C:26]:1[H:40])[H:41]