SMIRKS
[C:1]([C:2]([C:3]([C:4]([C:5](=[O:6])[C:7](=[O:8])[O:9][H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])([H:32])([H:33])[H:34]>>[H]N([H])[C@@:5]([H])([C:4]([C:3]([C:2]([C:1]([H:32])([H:33])[H:34])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[C:7](=[O:8])[O:9][H:25].[H]OC(=O)C(C([H])([H])C1:C([H]):N([H]):C2:C([H]):C([H]):C([H]):C([H]):C:1:2)=[O:6]
Derived Operators
EVODEX.1-F89 - Elemental Balance
| O | 2 |
| C | 11 |
| N | 2 |
| H | 12 |
EVODEX.1-M107 - Mass Difference
204.08996
EVODEX.1-E661 - Reaction Operator E
[#6:21]-[#6:22](=[#8:23])-[#6:24]=[#8:25]>>[#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])=[#8:23].[#7](-[#6:22](-[#6:21])(-[#6:24]=[#8:25])-[H])(-[H])-[H]
EVODEX.1-C437 - Reaction Operator C
[#6:6]=[#8:7]>>[H]-[#7](-[H])-[#6@@:6]-[H].[H]-[#8]-[#6](=[#8])-[#6](-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#7](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2)=[#8:7]
EVODEX.1-N529 - Reaction Operator N
[#6:5]-[#6:6](=[#8:7])-[#6:8]>>[H]-[#7](-[H])-[#6@@:6](-[H])(-[#6:5])-[#6:8].[H]-[#8]-[#6](=[#8])-[#6](-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#7](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2)=[#8:7]
EVODEX.1-Em18 - Reaction Operator Em
[#8:10]=[#6:11]-[#6:13](=[#8:14])-[#6:15]>>[#6](=[#8])-[#6](-[#6])=[#8:14].[H]-[#7](-[H])-[#6:13](-[H])(-[#6:11]=[#8:10])-[#6:15]
EVODEX.1-Nm14 - Reaction Operator Nm
[#6:11]-[#6:13](=[#8:14])-[#6:15]>>[#6]-[#6](-[#6])=[#8:14].[H]-[#7](-[H])-[#6:13](-[H])(-[#6:11])-[#6:15]
Source Full Reactions
EVODEX.1-R3627
[C:1]([C:2]([C:3]([C:4]([C:5](=[O:6])[C:7](=[O:8])[O:9][H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])([H:32])([H:33])[H:34].[H][C@:11]([N:10]([H:45])[H:46])([C:12]([C:13]1:[C:14]([H:35]):[N:15]([H:36]):[C:16]2:[C:17]([H:37]):[C:18]([H:38]):[C:19]([H:39]):[C:20]([H:40]):[C:21]:1:2)([H:41])[H:42])[C:22](=[O:23])[O:24][H:43]>>[H][C@:5]([C:4]([C:3]([C:2]([C:1]([H:32])([H:33])[H:34])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([C:7](=[O:8])[O:9][H:25])[N:10]([H:45])[H:46].[O:6]=[C:11]([C:12]([C:13]1:[C:14]([H:35]):[N:15]([H:36]):[C:16]2:[C:17]([H:37]):[C:18]([H:38]):[C:19]([H:39]):[C:20]([H:40]):[C:21]:1:2)([H:41])[H:42])[C:22](=[O:23])[O:24][H:43]