SMIRKS
[H]OC(=O)C([H])([H])N([H])[C:12]([C@:10]([C:9]([S:8][C:7]([C:6]1:[N:5]2:[C:3]([C:4]([H:27])([H:28])[H:29]):[C:2]([C:1]([H:44])([H:45])[H:46]):[C:24](=[O:25]):[N:23]:2:[C:21](=[O:22]):[C:19]:1[C:20]([H:41])([H:42])[H:43])([H:39])[H:40])([H:37])[H:38])([N:11]([H:30])[H:31])[H:36])=[O:13]>>[H]O[C:12]([C@:10]([C:9]([S:8][C:7]([C:6]1:[N:5]2:[C:3]([C:4]([H:27])([H:28])[H:29]):[C:2]([C:1]([H:44])([H:45])[H:46]):[C:24](=[O:25]):[N:23]:2:[C:21](=[O:22]):[C:19]:1[C:20]([H:41])([H:42])[H:43])([H:39])[H:40])([H:37])[H:38])([N:11]([H:30])[H:31])[H:36])=[O:13]
Derived Operators
EVODEX.1-F262 - Elemental Balance
| O | -1 |
| C | -2 |
| N | -1 |
| H | -3 |
EVODEX.1-M86 - Mass Difference
-57.02149000000001
EVODEX.1-E994 - Reaction Operator E
[#6:42](-[#6@:40])(=[#8:43])-[#7](-[#6](-[#6](=[#8])-[#8]-[H])(-[H])-[H])-[H]>>[#6:42](-[#6@:40])(=[#8:43])-[#8]-[H]
EVODEX.1-C518 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6:5]>>[H]-[#8]-[#6:5]
EVODEX.1-N656 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6:5](-[#6:4])=[#8:6]>>[H]-[#8]-[#6:5](-[#6:4])=[#8:6]
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-R5592
[C:1]([C:2]1:[C:3]([C:4]([H:27])([H:28])[H:29]):[N:5]2:[C:6]([C:7]([S:8][C:9]([C@:10]([N:11]([H:30])[H:31])([C:12](=[O:13])[N:14]([C:15]([C:16](=[O:17])[O:18][H:32])([H:33])[H:34])[H:35])[H:36])([H:37])[H:38])([H:39])[H:40]):[C:19]([C:20]([H:41])([H:42])[H:43]):[C:21](=[O:22]):[N:23]:2:[C:24]:1=[O:25])([H:44])([H:45])[H:46].[H][O:26][H:47]>>[C:1]([C:2]1:[C:3]([C:4]([H:27])([H:28])[H:29]):[N:5]2:[C:6]([C:7]([S:8][C:9]([C@:10]([N:11]([H:30])[H:31])([C:12](=[O:13])[O:26][H:47])[H:36])([H:37])[H:38])([H:39])[H:40]):[C:19]([C:20]([H:41])([H:42])[H:43]):[C:21](=[O:22]):[N:23]:2:[C:24]:1=[O:25])([H:44])([H:45])[H:46].[H][N:14]([C:15]([C:16](=[O:17])[O:18][H:32])([H:33])[H:34])[H:35]