SMIRKS
[H]N([H])[C@@:2]([H])([C:3]([C:4]1([C:5](=[O:6])[O:7][H:32])[C:8]([H:33])=[C:9]([H:34])[C:10]([O:11][H:35])([H:36])[C:12]([H:37])=[C:13]1[H:38])([H:39])[H:40])[C:14](=[O:15])[O:16][H:41].[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:21]>>[C:2]([C:3]([C:4]1([C:5](=[O:6])[O:7][H:32])[C:8]([H:33])=[C:9]([H:34])[C:10]([O:11][H:35])([H:36])[C:12]([H:37])=[C:13]1[H:38])([H:39])[H:40])([C:14](=[O:15])[O:16][H:41])=[O:21]
Derived Operators
EVODEX.1-F202 - Elemental Balance
| O | -2 |
| C | -11 |
| N | -2 |
| H | -12 |
EVODEX.1-M181 - 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-R3786
[H][C@:2]([N:1]([H:43])[H:44])([C:3]([C:4]1([C:5](=[O:6])[O:7][H:32])[C:8]([H:33])=[C:9]([H:34])[C:10]([O:11][H:35])([H:36])[C:12]([H:37])=[C:13]1[H:38])([H:39])[H:40])[C:14](=[O:15])[O:16][H:41].[O:17]=[C:18]([O:19][H:45])[C:20](=[O:21])[C:22]([C:23]1:[C:24]([H:46]):[N:25]([H:47]):[C:26]2:[C:27]([H:48]):[C:28]([H:49]):[C:29]([H:50]):[C:30]([H:51]):[C:31]:1:2)([H:52])[H:53]>>[C:2]([C:3]([C:4]1([C:5](=[O:6])[O:7][H:32])[C:8]([H:33])=[C:9]([H:34])[C:10]([O:11][H:35])([H:36])[C:12]([H:37])=[C:13]1[H:38])([H:39])[H:40])([C:14](=[O:15])[O:16][H:41])=[O:21].[H][C@@:20]([N:1]([H:43])[H:44])([C:18](=[O:17])[O:19][H:45])[C:22]([C:23]1:[C:24]([H:46]):[N:25]([H:47]):[C:26]2:[C:27]([H:48]):[C:28]([H:49]):[C:29]([H:50]):[C:30]([H:51]):[C:31]:1:2)([H:52])[H:53]