SMIRKS
[H]OC(=O)[C@@]([H])(N([H])[C:7]([C:6]([C@@:5]([C:3]([C:2]([C:1]([H:64])([H:65])[H:66])([H:62])[H:63])([C:4]([H:32])([H:33])[H:34])[H:61])([N:22]([C:23](=[O:24])[C:25]([C@:26]([N:27]([H:47])[H:48])([C:28]([C:29]([H:49])([H:50])[H:51])([C:30]([H:52])([H:53])[H:54])[H:55])[H:56])([H:57])[H:58])[H:59])[H:60])([H:45])[H:46])=[O:8])C([H])([H])C1:C([H]):C([H]):C(O[H]):C([H]):C:1[H].[H][O:31][H:67]>>[C:1]([C:2]([C:3]([C:4]([H:32])([H:33])[H:34])([C@:5]([C:6]([C:7](=[O:8])[O:31][H:67])([H:45])[H:46])([N:22]([C:23](=[O:24])[C:25]([C@:26]([N:27]([H:47])[H:48])([C:28]([C:29]([H:49])([H:50])[H:51])([C:30]([H:52])([H:53])[H:54])[H:55])[H:56])([H:57])[H:58])[H:59])[H:60])[H:61])([H:62])[H:63])([H:64])([H:65])[H:66]
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-C1414 - Reaction Operator C
([H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:7])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#8]-[H]):[#6](-[H]):[#6]:1-[H].[#6@@:5]).[H]-[#8:31]>>([#6:7]-[#8:31].[#6@:5])
EVODEX.1-N1798 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:7](-[#6:6]-[#6@@:5](-[#6:3])(-[#7:22])-[H:60])=[#8:8])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#8]-[H]):[#6](-[H]):[#6]:1-[H].[H]-[#8:31]-[H:67]>>[#6:3]-[#6@:5](-[#6:6]-[#6:7](=[#8:8])-[#8:31]-[H:67])(-[#7:22])-[H:60]
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-R5549
[C:1]([C:2]([C:3]([C:4]([H:32])([H:33])[H:34])([C@:5]([C:6]([C:7](=[O:8])[N:9]([C@@:10]([C:11]([C:12]1:[C:13]([H:35]):[C:14]([H:36]):[C:15]([O:16][H:37]):[C:17]([H:38]):[C:18]:1[H:39])([H:40])[H:41])([C:19](=[O:20])[O:21][H:42])[H:43])[H:44])([H:45])[H:46])([N:22]([C:23](=[O:24])[C:25]([C@:26]([N:27]([H:47])[H:48])([C:28]([C:29]([H:49])([H:50])[H:51])([C:30]([H:52])([H:53])[H:54])[H:55])[H:56])([H:57])[H:58])[H:59])[H:60])[H:61])([H:62])[H:63])([H:64])([H:65])[H:66].[H][O:31][H:67]>>[C:1]([C:2]([C:3]([C:4]([H:32])([H:33])[H:34])([C@:5]([C:6]([C:7](=[O:8])[O:31][H:67])([H:45])[H:46])([N:22]([C:23](=[O:24])[C:25]([C@:26]([N:27]([H:47])[H:48])([C:28]([C:29]([H:49])([H:50])[H:51])([C:30]([H:52])([H:53])[H:54])[H:55])[H:56])([H:57])[H:58])[H:59])[H:60])[H:61])([H:62])[H:63])([H:64])([H:65])[H:66].[H][N:9]([C@@:10]([C:11]([C:12]1:[C:13]([H:35]):[C:14]([H:36]):[C:15]([O:16][H:37]):[C:17]([H:38]):[C:18]:1[H:39])([H:40])[H:41])([C:19](=[O:20])[O:21][H:42])[H:43])[H:44]