SMIRKS
[H][N:1]([C:2]([C:3]([C:4](=[O:5])[O:6][C:7]([C:8]1:[C:9]([H:34]):[C:10]([H:35]):[C:11]([H:36]):[C:12]([H:37]):[C:13]:1[H:38])([H:39])[H:40])([H:41])[H:42])([H:43])[H:44])[H:45].[H]C1:C([H]):C([H]):C(C([H])([H])O[C:15](=[O:14])[C:16]([C:17]([N:18]([C:19](=[O:20])[C@:21]2([H:47])[C:22]([H:48])([H:49])[C:23]([H:50])([H:51])[C:24]([H:52])([H:53])[N:25]2[H:54])[H:55])([H:56])[H:57])([H:58])[H:59]):C([H]):C:1[H]>>[N:1]([C:2]([C:3]([C:4](=[O:5])[O:6][C:7]([C:8]1:[C:9]([H:34]):[C:10]([H:35]):[C:11]([H:36]):[C:12]([H:37]):[C:13]:1[H:38])([H:39])[H:40])([H:41])[H:42])([H:43])[H:44])([C:15](=[O:14])[C:16]([C:17]([N:18]([C:19](=[O:20])[C@:21]1([H:47])[C:22]([H:48])([H:49])[C:23]([H:50])([H:51])[C:24]([H:52])([H:53])[N:25]1[H:54])[H:55])([H:56])[H:57])([H:58])[H:59])[H:45]
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-C1413 - Reaction Operator C
[H]-[#7:1].[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#8]-[#6:15]):[#6](-[H]):[#6]:1-[H]>>[#7:1]-[#6:15]
EVODEX.1-N1796 - Reaction Operator N
[H]-[#7:1](-[#6:2])-[H:45].[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#8]-[#6:15](=[#8:14])-[#6:16]):[#6](-[H]):[#6]:1-[H]>>[#7:1](-[#6:2])(-[#6:15](=[#8:14])-[#6:16])-[H:45]
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-R5533
[H][N:1]([C:2]([C:3]([C:4](=[O:5])[O:6][C:7]([C:8]1:[C:9]([H:34]):[C:10]([H:35]):[C:11]([H:36]):[C:12]([H:37]):[C:13]:1[H:38])([H:39])[H:40])([H:41])[H:42])([H:43])[H:44])[H:45].[O:14]=[C:15]([C:16]([C:17]([N:18]([C:19](=[O:20])[C@:21]1([H:47])[C:22]([H:48])([H:49])[C:23]([H:50])([H:51])[C:24]([H:52])([H:53])[N:25]1[H:54])[H:55])([H:56])[H:57])([H:58])[H:59])[O:26][C:27]([C:28]1:[C:29]([H:60]):[C:30]([H:61]):[C:31]([H:62]):[C:32]([H:63]):[C:33]:1[H:64])([H:65])[H:66]>>[N:1]([C:2]([C:3]([C:4](=[O:5])[O:6][C:7]([C:8]1:[C:9]([H:34]):[C:10]([H:35]):[C:11]([H:36]):[C:12]([H:37]):[C:13]:1[H:38])([H:39])[H:40])([H:41])[H:42])([H:43])[H:44])([C:15](=[O:14])[C:16]([C:17]([N:18]([C:19](=[O:20])[C@:21]1([H:47])[C:22]([H:48])([H:49])[C:23]([H:50])([H:51])[C:24]([H:52])([H:53])[N:25]1[H:54])[H:55])([H:56])[H:57])([H:58])[H:59])[H:45].[H][O:26][C:27]([C:28]1:[C:29]([H:60]):[C:30]([H:61]):[C:31]([H:62]):[C:32]([H:63]):[C:33]:1[H:64])([H:65])[H:66]