SMIRKS
[H]C([H])([H])C(=O)O[C@:20]1([H:42])[C@:5]([N:4]([C:2]([C:1]([H:44])([H:45])[H:46])=[O:3])[H:43])([H:26])[C@@:6]([C@:7]([O:8][H:27])([C@:9]([O:10][H:28])([C:11]([O:12][H:29])([H:30])[H:31])[H:32])[H:33])([H:34])[O:13][C@@:14]([O:15][H:35])([C:16](=[O:17])[O:18][H:36])[C:19]1([H:37])[H:38].[H][O:25][H:47]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:26])[C@@:6]([C@:7]([O:8][H:27])([C@:9]([O:10][H:28])([C:11]([O:12][H:29])([H:30])[H:31])[H:32])[H:33])([H:34])[O:13][C@@:14]([O:15][H:35])([C:16](=[O:17])[O:18][H:36])[C:19]([H:37])([H:38])[C@@:20]1([O:25][H:47])[H:42])[H:43])([H:44])([H:45])[H:46]
Derived Operators
EVODEX.1-F301 - Elemental Balance
| O | -2 |
| C | -2 |
| H | -4 |
EVODEX.1-M87 - Mass Difference
-60.02112
EVODEX.1-E612 - Reaction Operator E
[#8](-[#6@@:19](-[#6@:15])(-[#6@:18])-[H:46])-[#6](-[#6](-[H])(-[H])-[H])=[#8].[#8:27](-[H:54])-[H]>>[#8:27](-[#6@@:19](-[#6@:15])(-[#6@:18])-[H:46])-[H:54]
EVODEX.1-C1369 - Reaction Operator C
[H]-[#6](-[H])(-[H])-[#6](=[#8])-[#8]-[#6@:20]-[#6@:5].[H]-[#8:25]>>[#8:25]-[#6@@:20]-[#6@@:5]
EVODEX.1-N1732 - Reaction Operator N
[H]-[#6](-[H])(-[H])-[#6](=[#8])-[#8]-[#6@:20](-[H:42])(-[#6@:5](-[#7:4])(-[H:26])-[#6@@:6])-[#6:19].[H]-[#8:25]-[H:47]>>[#7:4]-[#6@@:5](-[H:26])(-[#6@@:6])-[#6@:20](-[#6:19])(-[#8:25]-[H:47])-[H:42]
EVODEX.1-Em68 - Reaction Operator Em
[#6]-[#8]-[#6:19](-[#6:10])-[#6:17].[H]-[#8:38]>>[#6:10]-[#6:19](-[#6:17])-[#8:38]
EVODEX.1-Nm82 - Reaction Operator Nm
[#6]-[#8]-[#6:19](-[#6:10])-[#6:17].[H]-[#8:38]>>[#6:10]-[#6:19](-[#6:17])-[#8:38]
Source Full Reactions
EVODEX.1-R4920
[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:26])[C@@:6]([C@:7]([O:8][H:27])([C@:9]([O:10][H:28])([C:11]([O:12][H:29])([H:30])[H:31])[H:32])[H:33])([H:34])[O:13][C@@:14]([O:15][H:35])([C:16](=[O:17])[O:18][H:36])[C:19]([H:37])([H:38])[C@@:20]1([O:21][C:22]([C:23]([H:39])([H:40])[H:41])=[O:24])[H:42])[H:43])([H:44])([H:45])[H:46].[H][O:25][H:47]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:26])[C@@:6]([C@:7]([O:8][H:27])([C@:9]([O:10][H:28])([C:11]([O:12][H:29])([H:30])[H:31])[H:32])[H:33])([H:34])[O:13][C@@:14]([O:15][H:35])([C:16](=[O:17])[O:18][H:36])[C:19]([H:37])([H:38])[C@@:20]1([O:25][H:47])[H:42])[H:43])([H:44])([H:45])[H:46].[H][O:21][C:22]([C:23]([H:39])([H:40])[H:41])=[O:24]