SMIRKS
[H]OC(=O)[C@@]([H])(N([H])[C:12]([C@@:5]([N:4]([C:3](=[O:2])[O:27][C:28]([C:29]1:[C:30]([H:52]):[C:31]([H:53]):[C:32]([H:54]):[C:33]([H:55]):[C:34]:1[H:56])([H:57])[H:58])[H:51])([C:6]([C:7]1:[C:8]([H:35]):[N:9]:[C:10]([H:36]):[N:11]:1[H:37])([H:38])[H:39])[H:50])=[O:13])C([H])([H])C1:C([H]):C([H]):C(O[H]):C([H]):C:1[H].[H][O:1][H:59]>>[O:1]([C:12]([C@@:5]([N:4]([C:3](=[O:2])[O:27][C:28]([C:29]1:[C:30]([H:52]):[C:31]([H:53]):[C:32]([H:54]):[C:33]([H:55]):[C:34]:1[H:56])([H:57])[H:58])[H:51])([C:6]([C:7]1:[C:8]([H:35]):[N:9]:[C:10]([H:36]):[N:11]:1[H:37])([H:38])[H:39])[H:50])=[O:13])[H:59]
Derived Operators
EVODEX.1-F199 - Elemental Balance
| O | -3 |
| C | -9 |
| N | -1 |
| H | -11 |
EVODEX.1-M277 - Mass Difference
-181.07393
EVODEX.1-E900 - Reaction Operator E
[#8:2]=[#6:3](-[#7](-[#6@@](-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#8]-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H])-[#6:17].[#8:1](-[H:38])-[H]>>[#8:1](-[#6:3](=[#8:2])-[#6:17])-[H:38]
EVODEX.1-C916 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:11])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#8]-[H]):[#6](-[H]):[#6]:1-[H].[H]-[#8:26]>>[#6:11]-[#8:26]
EVODEX.1-N1146 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:11](-[#6@:5])=[#8:12])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#8]-[H]):[#6](-[H]):[#6]:1-[H].[H]-[#8:26]-[H:52]>>[#6:11](-[#6@:5])(=[#8:12])-[#8:26]-[H:52]
EVODEX.1-Em2 - Reaction Operator Em
[H]-[#7](-[#6])-[#6:4](-[#6:3])=[#8:5].[H]-[#8:13]>>[#6:3]-[#6:4](=[#8:5])-[#8:13]
EVODEX.1-Nm2 - Reaction Operator Nm
[H]-[#7](-[#6])-[#6:4](-[#6:3])=[#8:5].[H]-[#8:13]>>[#6:3]-[#6:4](=[#8:5])-[#8:13]
Source Full Reactions
EVODEX.1-R5678
[O:2]=[C:3]([N:4]([C@@:5]([C:6]([C:7]1:[C:8]([H:35]):[N:9]:[C:10]([H:36]):[N:11]:1[H:37])([H:38])[H:39])([C:12](=[O:13])[N:14]([C@@:15]([C:16]([C:17]1:[C:18]([H:40]):[C:19]([H:41]):[C:20]([O:21][H:42]):[C:22]([H:43]):[C:23]:1[H:44])([H:45])[H:46])([C:24](=[O:25])[O:26][H:47])[H:48])[H:49])[H:50])[H:51])[O:27][C:28]([C:29]1:[C:30]([H:52]):[C:31]([H:53]):[C:32]([H:54]):[C:33]([H:55]):[C:34]:1[H:56])([H:57])[H:58].[H][O:1][H:59]>>[H][N:14]([C@@:15]([C:16]([C:17]1:[C:18]([H:40]):[C:19]([H:41]):[C:20]([O:21][H:42]):[C:22]([H:43]):[C:23]:1[H:44])([H:45])[H:46])([C:24](=[O:25])[O:26][H:47])[H:48])[H:49].[O:1]([C:12]([C@@:5]([N:4]([C:3](=[O:2])[O:27][C:28]([C:29]1:[C:30]([H:52]):[C:31]([H:53]):[C:32]([H:54]):[C:33]([H:55]):[C:34]:1[H:56])([H:57])[H:58])[H:51])([C:6]([C:7]1:[C:8]([H:35]):[N:9]:[C:10]([H:36]):[N:11]:1[H:37])([H:38])[H:39])[H:50])=[O:13])[H:59]