SMIRKS
[O:3]=[C:4]([O:5][H:42])[C:6]([C:7]([C@:8]([N:9]([C:10](=[O:11])[O:12][C:13]([C:14]1:[C:15]([H:43]):[C:16]([H:44]):[C:17]([H:45]):[C:18]([H:46]):[C:19]:1[H:47])([H:48])[H:49])[H:50])([C:20](=[O:21])[N:22]([C@@:23]([C:24]([C:25]1:[C:26]([H:51]):[C:27]([H:52]):[C:28]([H:53]):[C:29]([H:54]):[C:30]:1[H:55])([H:56])[H:57])([C:31](=[O:32])[N:33]([C:34]([C:35](=[O:36])[O:37][H:58])([H:59])[H:60])[H:61])[H:62])[H:63])[H:64])([H:65])[H:66])([H:67])[H:68]>>[H]C([H])([H])O[C:20]([C@:8]([C:7]([C:6]([C:4](=[O:3])[O:5][H:42])([H:67])[H:68])([H:65])[H:66])([N:9]([C:10](=[O:11])[O:12][C:13]([C:14]1:[C:15]([H:43]):[C:16]([H:44]):[C:17]([H:45]):[C:18]([H:46]):[C:19]:1[H:47])([H:48])[H:49])[H:50])[H:64])=[O:21].[H][N:22]([C@@:23]([C:24]([C:25]1:[C:26]([H:51]):[C:27]([H:52]):[C:28]([H:53]):[C:29]([H:54]):[C:30]:1[H:55])([H:56])[H:57])([C:31](=[O:32])[N:33]([C:34]([C:35](=[O:36])[O:37][H:58])([H:59])[H:60])[H:61])[H:62])[H:63]
Derived Operators
EVODEX.1-F348 - Elemental Balance
| O | 1 |
| C | 1 |
| H | 4 |
EVODEX.1-M353 - Mass Difference
32.02622
EVODEX.1-E1138 - Reaction Operator E
[#6:2]-[#7:3](-[#6:4](=[#8:5])-[#6:6])-[H:20]>>[#6:4](=[#8:5])(-[#6:6])-[#8]-[#6](-[H])(-[H])-[H].[#6:2]-[#7:3](-[H:20])-[H]
EVODEX.1-N1144 - Reaction Operator N
[#8:3]=[#6:4](-[#6:5])-[#7:12](-[#6@@:13])-[H:44]>>[H]-[#6](-[H])(-[H])-[#8]-[#6:4](=[#8:3])-[#6:5].[H]-[#7:12](-[#6@@:13])-[H:44]
EVODEX.1-Em70 - Reaction Operator Em
[#8:3]=[#6:4](-[#6:5])-[#7:12]-[#6:13]>>[#6]-[#8]-[#6:4](=[#8:3])-[#6:5].[H]-[#7:12]-[#6:13]
EVODEX.1-Nm84 - Reaction Operator Nm
[#8:3]=[#6:4](-[#6:5])-[#7:12]-[#6:13]>>[#6]-[#8]-[#6:4](=[#8:3])-[#6:5].[H]-[#7:12]-[#6:13]
Source Full Reactions
EVODEX.1-R5791
[H][O:2][C:1]([H:39])([H:40])[H:41].[O:3]=[C:4]([O:5][H:42])[C:6]([C:7]([C@:8]([N:9]([C:10](=[O:11])[O:12][C:13]([C:14]1:[C:15]([H:43]):[C:16]([H:44]):[C:17]([H:45]):[C:18]([H:46]):[C:19]:1[H:47])([H:48])[H:49])[H:50])([C:20](=[O:21])[N:22]([C@@:23]([C:24]([C:25]1:[C:26]([H:51]):[C:27]([H:52]):[C:28]([H:53]):[C:29]([H:54]):[C:30]:1[H:55])([H:56])[H:57])([C:31](=[O:32])[N:33]([C:34]([C:35](=[O:36])[O:37][H:58])([H:59])[H:60])[H:61])[H:62])[H:63])[H:64])([H:65])[H:66])([H:67])[H:68]>>[C:1]([O:2][C:20]([C@:8]([C:7]([C:6]([C:4](=[O:3])[O:5][H:42])([H:67])[H:68])([H:65])[H:66])([N:9]([C:10](=[O:11])[O:12][C:13]([C:14]1:[C:15]([H:43]):[C:16]([H:44]):[C:17]([H:45]):[C:18]([H:46]):[C:19]:1[H:47])([H:48])[H:49])[H:50])[H:64])=[O:21])([H:39])([H:40])[H:41].[H][N:22]([C@@:23]([C:24]([C:25]1:[C:26]([H:51]):[C:27]([H:52]):[C:28]([H:53]):[C:29]([H:54]):[C:30]:1[H:55])([H:56])[H:57])([C:31](=[O:32])[N:33]([C:34]([C:35](=[O:36])[O:37][H:58])([H:59])[H:60])[H:61])[H:62])[H:63]