SMIRKS
[H][N:6]([C@:5]([C:3]([O:2][C:1]([H:40])([H:41])[H:42])=[O:4])([C:7]([C:8]([C:9]([N:10]([C:11](=[N:12][H:29])[N:13]([H:30])[H:31])[H:32])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[H:39])[H:27].[H]C1:C([H]):C([H]):C(C([H])([H])O[C:17]([C:16]([C:15]([N:14]([H:54])[H:55])([H:52])[H:53])([H:50])[H:51])=[O:18]):C([H]):C:1[H]>>[C:1]([O:2][C:3](=[O:4])[C@@:5]([N:6]([C:17]([C:16]([C:15]([N:14]([H:54])[H:55])([H:52])[H:53])([H:50])[H:51])=[O:18])[H:27])([C:7]([C:8]([C:9]([N:10]([C:11](=[N:12][H:29])[N:13]([H:30])[H:31])[H:32])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[H:39])([H:40])([H:41])[H:42]
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-R5520
[H][N:6]([C@:5]([C:3]([O:2][C:1]([H:40])([H:41])[H:42])=[O:4])([C:7]([C:8]([C:9]([N:10]([C:11](=[N:12][H:29])[N:13]([H:30])[H:31])[H:32])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[H:39])[H:27].[N:14]([C:15]([C:16]([C:17](=[O:18])[O:19][C:20]([C:21]1:[C:22]([H:43]):[C:23]([H:44]):[C:24]([H:45]):[C:25]([H:46]):[C:26]:1[H:47])([H:48])[H:49])([H:50])[H:51])([H:52])[H:53])([H:54])[H:55]>>[C:1]([O:2][C:3](=[O:4])[C@@:5]([N:6]([C:17]([C:16]([C:15]([N:14]([H:54])[H:55])([H:52])[H:53])([H:50])[H:51])=[O:18])[H:27])([C:7]([C:8]([C:9]([N:10]([C:11](=[N:12][H:29])[N:13]([H:30])[H:31])[H:32])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[H:39])([H:40])([H:41])[H:42].[H][O:19][C:20]([C:21]1:[C:22]([H:43]):[C:23]([H:44]):[C:24]([H:45]):[C:25]([H:46]):[C:26]:1[H:47])([H:48])[H:49]