SMIRKS
[H]C([H])([H])O[C:17](=[O:18])[C@@:19]([N:20]([H:27])[H:28])([C:21]1:[C:22]([H:29]):[C:23]([H:30]):[C:24]([H:31]):[C:25]([H:32]):[C:26]:1[H:33])[H:34].[H][N:11]([C@:10]1([H:41])[C:8](=[O:9])[N:7]2[C:3]([C:4](=[O:5])[O:6][H:38])=[C:2]([C:1]([H:45])([H:46])[H:47])[C:14]([H:43])([H:44])[S:13][C@@:12]21[H:42])[H:39]>>[C:1]([C:2]1=[C:3]([C:4](=[O:5])[O:6][H:38])[N:7]2[C:8](=[O:9])[C@:10]([N:11]([C:17](=[O:18])[C@@:19]([N:20]([H:27])[H:28])([C:21]3:[C:22]([H:29]):[C:23]([H:30]):[C:24]([H:31]):[C:25]([H:32]):[C:26]:3[H:33])[H:34])[H:39])([H:41])[C@@:12]2([H:42])[S:13][C:14]1([H:43])[H:44])([H:45])([H:46])[H:47]
Derived Operators
EVODEX.1-F406 - Elemental Balance
| O | -1 |
| C | -1 |
| H | -4 |
EVODEX.1-M158 - Mass Difference
-32.02622
EVODEX.1-E1211 - Reaction Operator E
[#6](-[#8]-[#6:16](=[#8:17])-[#6@:18])(-[H])(-[H])-[H].[#6:12]-[#7:13](-[H:42])-[H]>>[#6:12]-[#7:13](-[#6:16](=[#8:17])-[#6@:18])-[H:42]
EVODEX.1-C1367 - Reaction Operator C
[H]-[#6](-[H])(-[H])-[#8]-[#6:17].([H]-[#7:11].[#6@:12])>>([#7:11]-[#6:17].[#6@@:12])
EVODEX.1-N1730 - Reaction Operator N
[H]-[#6](-[H])(-[H])-[#8]-[#6:17](=[#8:18])-[#6@@:19].[H]-[#7:11](-[#6@:10]-[#6@:12](-[#7:7])(-[#16:13])-[H:42])-[H:39]>>[#7:7]-[#6@:12](-[#6@:10]-[#7:11](-[#6:17](=[#8:18])-[#6@@:19])-[H:39])(-[H:42])-[#16:13]
EVODEX.1-Em49 - Reaction Operator Em
[#6]-[#8]-[#6:4](=[#8:5])-[#6:6].[H]-[#7:23]-[#6:24]>>[#6:4](=[#8:5])(-[#6:6])-[#7:23]-[#6:24]
EVODEX.1-Nm58 - Reaction Operator Nm
[#6]-[#8]-[#6:4](=[#8:5])-[#6:6].[H]-[#7:23]-[#6:24]>>[#6:4](=[#8:5])(-[#6:6])-[#7:23]-[#6:24]
Source Full Reactions
EVODEX.1-R4897
[C:15]([O:16][C:17](=[O:18])[C@@:19]([N:20]([H:27])[H:28])([C:21]1:[C:22]([H:29]):[C:23]([H:30]):[C:24]([H:31]):[C:25]([H:32]):[C:26]:1[H:33])[H:34])([H:35])([H:36])[H:37].[H][N:11]([C@:10]1([H:41])[C:8](=[O:9])[N:7]2[C:3]([C:4](=[O:5])[O:6][H:38])=[C:2]([C:1]([H:45])([H:46])[H:47])[C:14]([H:43])([H:44])[S:13][C@@:12]21[H:42])[H:39]>>[H][O:16][C:15]([H:35])([H:36])[H:37].[C:1]([C:2]1=[C:3]([C:4](=[O:5])[O:6][H:38])[N:7]2[C:8](=[O:9])[C@:10]([N:11]([C:17](=[O:18])[C@@:19]([N:20]([H:27])[H:28])([C:21]3:[C:22]([H:29]):[C:23]([H:30]):[C:24]([H:31]):[C:25]([H:32]):[C:26]:3[H:33])[H:34])[H:39])([H:41])[C@@:12]2([H:42])[S:13][C:14]1([H:43])[H:44])([H:45])([H:46])[H:47]