SMIRKS
[H]OC(=O)C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[C:7](=[O:8])[C:9]([C@@:10]([N:11]([H:39])[H:40])([C:12]([C:13]1:[C:14]([H:41]):[C:15]([H:42]):[C:16]([H:43]):[C:17]([H:44]):[C:18]:1[H:45])([H:46])[H:47])[H:48])([H:49])[H:50])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1:C([H]):C([H]):C(O[H]):C([H]):C:1[H]>>[H]O[C:7](=[O:8])[C:9]([C@@:10]([N:11]([H:39])[H:40])([C:12]([C:13]1:[C:14]([H:41]):[C:15]([H:42]):[C:16]([H:43]):[C:17]([H:44]):[C:18]:1[H:45])([H:46])[H:47])[H:48])([H:49])[H:50]
Derived Operators
EVODEX.1-F489 - Elemental Balance
| O | -3 |
| C | -16 |
| N | -2 |
| H | -22 |
EVODEX.1-M465 - Mass Difference
-290.16316
EVODEX.1-E1306 - Reaction Operator E
[#6](-[#6](-[#6](-[#6](-[H])(-[H])-[H])(-[#6@](-[#7](-[#6:7](=[#8:8])-[#6:9])-[H])(-[#6](=[#8])-[#7](-[#6@](-[#6](-[#6](=[#8])-[#8]-[H])(-[H])-[H])(-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#8]-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])-[H])-[H])-[H])-[H])(-[H])-[H])(-[H])(-[H])-[H]>>[#6:7](=[#8:8])(-[#6:9])-[#8]-[H]
EVODEX.1-C583 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:7])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#8]-[H]):[#6](-[H]):[#6]:1-[H]>>[H]-[#8]-[#6:7]
EVODEX.1-N739 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:7](=[#8:8])-[#6:9])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#8]-[H]):[#6](-[H]):[#6]:1-[H]>>[H]-[#8]-[#6:7](=[#8:8])-[#6:9]
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-R5545
[C:1]([C:2]([C:3]([C:4]([H:36])([H:37])[H:38])([C@:5]([N:6]([C:7](=[O:8])[C:9]([C@@:10]([N:11]([H:39])[H:40])([C:12]([C:13]1:[C:14]([H:41]):[C:15]([H:42]):[C:16]([H:43]):[C:17]([H:44]):[C:18]:1[H:45])([H:46])[H:47])[H:48])([H:49])[H:50])[H:51])([C:19](=[O:20])[N:21]([C@:22]([C:23]([C:24](=[O:25])[O:26][H:52])([H:53])[H:54])([C:27]([C:28]1:[C:29]([H:55]):[C:30]([H:56]):[C:31]([O:32][H:57]):[C:33]([H:58]):[C:34]:1[H:59])([H:60])[H:61])[H:62])[H:63])[H:64])[H:65])([H:66])[H:67])([H:68])([H:69])[H:70].[H][O:35][H:71]>>[C:7](=[O:8])([C:9]([C@@:10]([N:11]([H:39])[H:40])([C:12]([C:13]1:[C:14]([H:41]):[C:15]([H:42]):[C:16]([H:43]):[C:17]([H:44]):[C:18]:1[H:45])([H:46])[H:47])[H:48])([H:49])[H:50])[O:35][H:71].[H][N:6]([C@@:5]([C:3]([C:2]([C:1]([H:68])([H:69])[H:70])([H:66])[H:67])([C:4]([H:36])([H:37])[H:38])[H:65])([C:19](=[O:20])[N:21]([C@:22]([C:23]([C:24](=[O:25])[O:26][H:52])([H:53])[H:54])([C:27]([C:28]1:[C:29]([H:55]):[C:30]([H:56]):[C:31]([O:32][H:57]):[C:33]([H:58]):[C:34]:1[H:59])([H:60])[H:61])[H:62])[H:63])[H:64])[H:51]