SMIRKS
[H]N([H])[C@@:2]([H])([C:3]([C:4]1:[C:5]([H:29]):[C:6]([H:30]):[C:7]([O:8][H:31]):[C:9]([H:32]):[C:10]:1[H:33])([H:34])[H:35])[C:11](=[O:12])[O:13][H:36].[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:18]>>[C:2]([C:3]([C:4]1:[C:5]([H:29]):[C:6]([H:30]):[C:7]([O:8][H:31]):[C:9]([H:32]):[C:10]:1[H:33])([H:34])[H:35])([C:11](=[O:12])[O:13][H:36])=[O:18]
Derived Operators
EVODEX.1-F280 - Elemental Balance
| C | -11 |
| N | -2 |
| O | -2 |
| H | -12 |
EVODEX.1-M565 - Mass Difference
-204.08996
EVODEX.1-E904 - Reaction Operator E
[#7](-[#6@@:2](-[#6:3])(-[#6:7]=[#8:8])-[H])(-[H])-[H].[#8]=[#6](-[#8]-[H])-[#6](=[#8:14])-[#6](-[#6]1:[#6](-[H]):[#7](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2)(-[H])-[H]>>[#6:2](-[#6:3])(-[#6:7]=[#8:8])=[#8:14]
EVODEX.1-C448 - Reaction Operator C
[H]-[#7](-[H])-[#6@@:5]-[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)=[#8:14]>>[#6:5]=[#8:14]
EVODEX.1-N545 - Reaction Operator N
[H]-[#7](-[H])-[#6@@:5](-[H])(-[#6:4])-[#6:7].[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)=[#8:14]>>[#6:4]-[#6:5](-[#6:7])=[#8:14]
EVODEX.1-Em14 - Reaction Operator Em
[#6](=[#8])-[#6](-[#6])=[#8:6].[H]-[#7](-[H])-[#6:11](-[H])(-[#6:12])-[#6:21]=[#8:22]>>[#8:6]=[#6:11](-[#6:12])-[#6:21]=[#8:22]
EVODEX.1-Nm12 - Reaction Operator Nm
[H]-[#7](-[H])-[#6:39](-[H])(-[#6:5])-[#6:37].[#6]-[#6](-[#6])=[#8:47]>>[#6:5]-[#6:39](-[#6:37])=[#8:47]
Source Full Reactions
EVODEX.1-R3646
[H][C@:2]([N:1]([H:38])[H:39])([C:3]([C:4]1:[C:5]([H:29]):[C:6]([H:30]):[C:7]([O:8][H:31]):[C:9]([H:32]):[C:10]:1[H:33])([H:34])[H:35])[C:11](=[O:12])[O:13][H:36].[O:14]=[C:15]([O:16][H:40])[C:17](=[O:18])[C:19]([C:20]1:[C:21]([H:41]):[N:22]([H:42]):[C:23]2:[C:24]([H:43]):[C:25]([H:44]):[C:26]([H:45]):[C:27]([H:46]):[C:28]:1:2)([H:47])[H:48]>>[C:2]([C:3]([C:4]1:[C:5]([H:29]):[C:6]([H:30]):[C:7]([O:8][H:31]):[C:9]([H:32]):[C:10]:1[H:33])([H:34])[H:35])([C:11](=[O:12])[O:13][H:36])=[O:18].[H][C@@:17]([N:1]([H:38])[H:39])([C:15](=[O:14])[O:16][H:40])[C:19]([C:20]1:[C:21]([H:41]):[N:22]([H:42]):[C:23]2:[C:24]([H:43]):[C:25]([H:44]):[C:26]([H:45]):[C:27]([H:46]):[C:28]:1:2)([H:47])[H:48]