SMIRKS
[H][N:7]([C@:6]([C:4]([O:3][C:2]([C:1]([H:41])([H:42])[H:43])([H:39])[H:40])=[O:5])([C:8]([C:9]([C:10]([H:29])([H:30])[H:31])([C:11]([H:32])([H:33])[H:34])[H:35])([H:36])[H:37])[H:38])[H:27].[H]C1:C([H]):C([H]):C(C([H])([H])O[C:13](=[O:12])[C@@:22]2([H:51])[C:23]([H:52])([H:53])[C:24]([H:54])([H:55])[C:25]([H:56])([H:57])[N:26]2[H:58]):C([H]):C:1[H]>>[C:1]([C:2]([O:3][C:4](=[O:5])[C@@:6]([N:7]([C:13](=[O:12])[C@@:22]1([H:51])[C:23]([H:52])([H:53])[C:24]([H:54])([H:55])[C:25]([H:56])([H:57])[N:26]1[H:58])[H:27])([C:8]([C:9]([C:10]([H:29])([H:30])[H:31])([C:11]([H:32])([H:33])[H:34])[H:35])([H:36])[H:37])[H:38])([H:39])[H:40])([H:41])([H:42])[H:43]
Derived Operators
EVODEX.1-F77 - Elemental Balance
| O | -1 |
| C | -7 |
| H | -8 |
EVODEX.1-M105 - Mass Difference
-108.05754
EVODEX.1-E645 - Reaction Operator E
[#7:6](-[#6@@:5])(-[H:28])-[H].[#6:17]-[#6:18](=[#8:19])-[#8]-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H]>>[#7:6](-[#6@@:5])(-[#6:18](-[#6:17])=[#8:19])-[H:28]
EVODEX.1-C911 - Reaction Operator C
[H]-[#7:6]-[#6@:5].[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#8]-[#6:12]):[#6](-[H]):[#6]:1-[H]>>[#7:6](-[#6@@:5])-[#6:12]
EVODEX.1-N1142 - Reaction Operator N
[H]-[#7:6](-[#6@:5](-[#6:3])(-[#6:7])-[H:35])-[H:26].[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#8]-[#6:12](=[#8:11])-[#6@@:21]):[#6](-[H]):[#6]:1-[H]>>[#6:3]-[#6@@:5](-[#7:6](-[#6:12](=[#8:11])-[#6@@:21])-[H:26])(-[#6:7])-[H:35]
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-R5527
[H][N:7]([C@:6]([C:4]([O:3][C:2]([C:1]([H:41])([H:42])[H:43])([H:39])[H:40])=[O:5])([C:8]([C:9]([C:10]([H:29])([H:30])[H:31])([C:11]([H:32])([H:33])[H:34])[H:35])([H:36])[H:37])[H:38])[H:27].[O:12]=[C:13]([O:14][C:15]([C:16]1:[C:17]([H:44]):[C:18]([H:45]):[C:19]([H:46]):[C:20]([H:47]):[C:21]:1[H:48])([H:49])[H:50])[C@@:22]1([H:51])[C:23]([H:52])([H:53])[C:24]([H:54])([H:55])[C:25]([H:56])([H:57])[N:26]1[H:58]>>[C:1]([C:2]([O:3][C:4](=[O:5])[C@@:6]([N:7]([C:13](=[O:12])[C@@:22]1([H:51])[C:23]([H:52])([H:53])[C:24]([H:54])([H:55])[C:25]([H:56])([H:57])[N:26]1[H:58])[H:27])([C:8]([C:9]([C:10]([H:29])([H:30])[H:31])([C:11]([H:32])([H:33])[H:34])[H:35])([H:36])[H:37])[H:38])([H:39])[H:40])([H:41])([H:42])[H:43].[H][O:14][C:15]([C:16]1:[C:17]([H:44]):[C:18]([H:45]):[C:19]([H:46]):[C:20]([H:47]):[C:21]:1[H:48])([H:49])[H:50]