SMIRKS
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[C:17](=[O:18])[C@:19]1([H:48])[C:20]([H:49])([H:50])[C:21]([H:51])([H:52])[C:22]([H:53])([H:54])[N:23]1[C:24](=[O:25])[C:26]([N:27]([C:28](=[O:29])[C:30]1:[C:31]([H:55]):[C:32]([H:56]):[C:33]([H:57]):[C:34]([H:58]):[C:35]:1[H:59])[H:60])([H:61])[H:62])C([H])([H])C1:C([H]):N:C([H]):N:1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]>>[H]O[C:17](=[O:18])[C@:19]1([H:48])[C:20]([H:49])([H:50])[C:21]([H:51])([H:52])[C:22]([H:53])([H:54])[N:23]1[C:24](=[O:25])[C:26]([N:27]([C:28](=[O:29])[C:30]1:[C:31]([H:55]):[C:32]([H:56]):[C:33]([H:57]):[C:34]([H:58]):[C:35]:1[H:59])[H:60])([H:61])[H:62]
Derived Operators
EVODEX.1-F497 - Elemental Balance
| O | -2 |
| C | -12 |
| N | -4 |
| H | -18 |
EVODEX.1-M471 - Mass Difference
-250.14314
EVODEX.1-E1316 - Reaction Operator E
[#6](-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[#6@](-[#7](-[#6](=[#8])-[#6@](-[#6](-[#6]1:[#6](-[H]):[#7]:[#6](-[H]):[#7]:1-[H])(-[H])-[H])(-[#7](-[#6:17](=[#8:18])-[#6@:19])-[H])-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])(-[H])-[H])-[H])(-[H])(-[H])-[H]>>[#6:17](=[#8:18])(-[#6@:19])-[#8]-[H]
EVODEX.1-C604 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:17])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#7]:[#6](-[H]):[#7]:1-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H]>>[H]-[#8]-[#6:17]
EVODEX.1-N761 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:17](=[#8:18])-[#6@:19])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#7]:[#6](-[H]):[#7]:1-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H]>>[H]-[#8]-[#6:17](=[#8:18])-[#6@:19]
EVODEX.1-Em3 - Reaction Operator Em
[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]>>[H]-[#8]-[#6:42](-[#6:40])=[#8:43]
EVODEX.1-Nm3 - Reaction Operator Nm
[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]>>[H]-[#8]-[#6:42](-[#6:40])=[#8:43]
Source Full Reactions
EVODEX.1-R5657
[C:1]([C:2]([C:3]([H:40])([H:41])[H:42])([C:4]([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([C:11]1:[C:12]([H:43]):[N:13]:[C:14]([H:44]):[N:15]:1[H:45])([H:46])[H:47])([N:16]([C:17](=[O:18])[C@:19]1([H:48])[C:20]([H:49])([H:50])[C:21]([H:51])([H:52])[C:22]([H:53])([H:54])[N:23]1[C:24](=[O:25])[C:26]([N:27]([C:28](=[O:29])[C:30]1:[C:31]([H:55]):[C:32]([H:56]):[C:33]([H:57]):[C:34]([H:58]):[C:35]:1[H:59])[H:60])([H:61])[H:62])[H:63])[H:64])[H:65])([C:36](=[O:37])[O:38][H:66])[H:67])([H:68])[H:69])[H:70])([H:71])([H:72])[H:73].[H][O:39][H:74]>>[C:17](=[O:18])([C@:19]1([H:48])[C:20]([H:49])([H:50])[C:21]([H:51])([H:52])[C:22]([H:53])([H:54])[N:23]1[C:24](=[O:25])[C:26]([N:27]([C:28](=[O:29])[C:30]1:[C:31]([H:55]):[C:32]([H:56]):[C:33]([H:57]):[C:34]([H:58]):[C:35]:1[H:59])[H:60])([H:61])[H:62])[O:39][H:74].[H][N:16]([C@:9]([C:7]([N:6]([C@@:5]([C:4]([C:2]([C:1]([H:71])([H:72])[H:73])([C:3]([H:40])([H:41])[H:42])[H:70])([H:68])[H:69])([C:36](=[O:37])[O:38][H:66])[H:67])[H:65])=[O:8])([C:10]([C:11]1:[C:12]([H:43]):[N:13]:[C:14]([H:44]):[N:15]:1[H:45])([H:46])[H:47])[H:64])[H:63]