SMIRKS
[H]C([H])([H])C([H])([H])O[C:18](=[O:19])[C@:20]([N:21]([H:28])[H:29])([C:22]1:[C:23]([H:30]):[C:24]([H:31]):[C:25]([H:32]):[C:26]([H:33]):[C:27]:1[H:34])[H:35].[H][N:11]([C@:10]1([H:44])[C:8](=[O:9])[N:7]2[C:3]([C:4](=[O:5])[O:6][H:41])=[C:2]([C:1]([H:48])([H:49])[H:50])[C:14]([H:46])([H:47])[S:13][C@@:12]21[H:45])[H:42]>>[C:1]([C:2]1=[C:3]([C:4](=[O:5])[O:6][H:41])[N:7]2[C:8](=[O:9])[C@:10]([N:11]([C:18](=[O:19])[C@:20]([N:21]([H:28])[H:29])([C:22]3:[C:23]([H:30]):[C:24]([H:31]):[C:25]([H:32]):[C:26]([H:33]):[C:27]:3[H:34])[H:35])[H:42])([H:44])[C@@:12]2([H:45])[S:13][C:14]1([H:46])[H:47])([H:48])([H:49])[H:50]
Derived Operators
EVODEX.1-F343 - Elemental Balance
| O | -1 |
| C | -2 |
| H | -6 |
EVODEX.1-M190 - Mass Difference
-46.04188
EVODEX.1-E1132 - Reaction Operator E
[#6](-[#6](-[#8]-[#6:4](=[#8:5])-[#6@:6])(-[H])-[H])(-[H])(-[H])-[H].[#6:34]-[#7:35](-[H:58])-[H]>>[#6:4](=[#8:5])(-[#6@:6])-[#7:35](-[#6:34])-[H:58]
EVODEX.1-C1366 - Reaction Operator C
[H]-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#8]-[#6:18].([H]-[#7:11].[#6@:12])>>([#7:11]-[#6:18].[#6@@:12])
EVODEX.1-N1729 - Reaction Operator N
[H]-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#8]-[#6:18](=[#8:19])-[#6@:20].[H]-[#7:11](-[#6@:10]-[#6@:12](-[#7:7])(-[#16:13])-[H:45])-[H:42]>>[#7:7]-[#6@:12](-[#6@:10]-[#7:11](-[#6:18](=[#8:19])-[#6@:20])-[H:42])(-[H:45])-[#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-R4896
[C:15]([C:16]([O:17][C:18](=[O:19])[C@:20]([N:21]([H:28])[H:29])([C:22]1:[C:23]([H:30]):[C:24]([H:31]):[C:25]([H:32]):[C:26]([H:33]):[C:27]:1[H:34])[H:35])([H:36])[H:37])([H:38])([H:39])[H:40].[H][N:11]([C@:10]1([H:44])[C:8](=[O:9])[N:7]2[C:3]([C:4](=[O:5])[O:6][H:41])=[C:2]([C:1]([H:48])([H:49])[H:50])[C:14]([H:46])([H:47])[S:13][C@@:12]21[H:45])[H:42]>>[H][O:17][C:16]([C:15]([H:38])([H:39])[H:40])([H:36])[H:37].[C:1]([C:2]1=[C:3]([C:4](=[O:5])[O:6][H:41])[N:7]2[C:8](=[O:9])[C@:10]([N:11]([C:18](=[O:19])[C@:20]([N:21]([H:28])[H:29])([C:22]3:[C:23]([H:30]):[C:24]([H:31]):[C:25]([H:32]):[C:26]([H:33]):[C:27]:3[H:34])[H:35])[H:42])([H:44])[C@@:12]2([H:45])[S:13][C:14]1([H:46])[H:47])([H:48])([H:49])[H:50]