SMIRKS
[H]OC(=O)[C@@]([H])(N([H])[C:13]([C@@:5]([N:4]([C:3](=[O:2])[O:26][C:27]([C:28]1:[C:29]([H:51]):[C:30]([H:52]):[C:31]([H:53]):[C:32]([H:54]):[C:33]:1[H:55])([H:56])[H:57])[H:50])([C:6]([C:7]1:[C:8]([H:34]):[C:9]([H:35]):[C:10]([H:36]):[C:11]([H:37]):[C:12]:1[H:38])([H:39])[H:40])[H:49])=[O:14])C([H])([H])C1:C([H]):N:C([H]):N:1[H].[H][O:1][H:58]>>[O:1]([C:13]([C@@:5]([N:4]([C:3](=[O:2])[O:26][C:27]([C:28]1:[C:29]([H:51]):[C:30]([H:52]):[C:31]([H:53]):[C:32]([H:54]):[C:33]:1[H:55])([H:56])[H:57])[H:50])([C:6]([C:7]1:[C:8]([H:34]):[C:9]([H:35]):[C:10]([H:36]):[C:11]([H:37]):[C:12]:1[H:38])([H:39])[H:40])[H:49])=[O:14])[H:58]
Derived Operators
EVODEX.1-F245 - Elemental Balance
| C | -6 |
| O | -2 |
| N | -3 |
| H | -9 |
EVODEX.1-M302 - Mass Difference
-155.06957
EVODEX.1-E969 - Reaction Operator E
[#8:2]=[#6:3](-[#7](-[#6](-[#6](-[#6]1:[#6](-[H]):[#7]:[#6](-[H]):[#7]:1-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H])-[#6:15].[#8:1](-[H:34])-[H]>>[#8:1](-[#6:3](=[#8:2])-[#6:15])-[H:34]
EVODEX.1-C596 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[#7](-[H])-[#6:3])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#7]:[#6](-[H]):[#7]:1-[H].[H]-[#8:1]>>[#8:1]-[#6:3]
EVODEX.1-N753 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[#7](-[H])-[#6:3](=[#8:2])-[#6:15])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#7]:[#6](-[H]):[#7]:1-[H].[H]-[#8:1]-[H:34]>>[#8:1](-[#6:3](=[#8:2])-[#6:15])-[H:34]
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-R5676
[O:2]=[C:3]([N:4]([C@@:5]([C:6]([C:7]1:[C:8]([H:34]):[C:9]([H:35]):[C:10]([H:36]):[C:11]([H:37]):[C:12]:1[H:38])([H:39])[H:40])([C:13](=[O:14])[N:15]([C@@:16]([C:17]([C:18]1:[C:19]([H:41]):[N:20]:[C:21]([H:42]):[N:22]:1[H:43])([H:44])[H:45])([C:23](=[O:24])[O:25][H:46])[H:47])[H:48])[H:49])[H:50])[O:26][C:27]([C:28]1:[C:29]([H:51]):[C:30]([H:52]):[C:31]([H:53]):[C:32]([H:54]):[C:33]:1[H:55])([H:56])[H:57].[H][O:1][H:58]>>[H][N:15]([C@@:16]([C:17]([C:18]1:[C:19]([H:41]):[N:20]:[C:21]([H:42]):[N:22]:1[H:43])([H:44])[H:45])([C:23](=[O:24])[O:25][H:46])[H:47])[H:48].[O:1]([C:13]([C@@:5]([N:4]([C:3](=[O:2])[O:26][C:27]([C:28]1:[C:29]([H:51]):[C:30]([H:52]):[C:31]([H:53]):[C:32]([H:54]):[C:33]:1[H:55])([H:56])[H:57])[H:50])([C:6]([C:7]1:[C:8]([H:34]):[C:9]([H:35]):[C:10]([H:36]):[C:11]([H:37]):[C:12]:1[H:38])([H:39])[H:40])[H:49])=[O:14])[H:58]