SMIRKS
[H]OC(=O)[C@@]([H])(N([H])[C:15]([C:14]([N:13]([S:10]([C:9]1:[C:8]2:[C:7]([H:37]):[C:6]([H:36]):[C:5]([H:35]):[C:4]([N:2]([C:1]([H:57])([H:58])[H:59])[C:3]([H:32])([H:33])[H:34]):[C:30]:2:[C:29]([H:56]):[C:28]([H:55]):[C:27]:1[H:54])(=[O:11])=[O:12])[H:53])([H:51])[H:52])=[O:16])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]>>[H]O[C:15]([C:14]([N:13]([S:10]([C:9]1:[C:8]2:[C:7]([H:37]):[C:6]([H:36]):[C:5]([H:35]):[C:4]([N:2]([C:1]([H:57])([H:58])[H:59])[C:3]([H:32])([H:33])[H:34]):[C:30]:2:[C:29]([H:56]):[C:28]([H:55]):[C:27]:1[H:54])(=[O:11])=[O:12])[H:53])([H:51])[H:52])=[O:16]
Derived Operators
EVODEX.1-F267 - Elemental Balance
| O | -1 |
| C | -6 |
| N | -2 |
| H | -12 |
EVODEX.1-M84 - Mass Difference
-128.09506000000002
EVODEX.1-E1009 - Reaction Operator E
[#7](-[#6](-[#6](-[#6](-[#6](-[#6@](-[#7](-[#6:8](=[#8:9])-[#6:10])-[H])(-[#6](=[#8])-[#8]-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H]>>[#6:8](=[#8:9])(-[#6:10])-[#8]-[H]
EVODEX.1-C599 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[#7](-[H])-[#6:8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7](-[H])-[H]>>[H]-[#8]-[#6:8]
EVODEX.1-N756 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[#7](-[H])-[#6:8](=[#8:9])-[#6:10])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7](-[H])-[H]>>[H]-[#8]-[#6:8](=[#8:9])-[#6:10]
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-R5693
[C:1]([N:2]([C:3]([H:32])([H:33])[H:34])[C:4]1:[C:5]([H:35]):[C:6]([H:36]):[C:7]([H:37]):[C:8]2:[C:9]([S:10](=[O:11])(=[O:12])[N:13]([C:14]([C:15](=[O:16])[N:17]([C@@:18]([C:19]([C:20]([C:21]([C:22]([N:23]([H:38])[H:39])([H:40])[H:41])([H:42])[H:43])([H:44])[H:45])([H:46])[H:47])([C:24](=[O:25])[O:26][H:48])[H:49])[H:50])([H:51])[H:52])[H:53]):[C:27]([H:54]):[C:28]([H:55]):[C:29]([H:56]):[C:30]:1:2)([H:57])([H:58])[H:59].[H][O:31][H:60]>>[C:1]([N:2]([C:3]([H:32])([H:33])[H:34])[C:4]1:[C:5]([H:35]):[C:6]([H:36]):[C:7]([H:37]):[C:8]2:[C:9]([S:10](=[O:11])(=[O:12])[N:13]([C:14]([C:15](=[O:16])[O:31][H:60])([H:51])[H:52])[H:53]):[C:27]([H:54]):[C:28]([H:55]):[C:29]([H:56]):[C:30]:1:2)([H:57])([H:58])[H:59].[H][N:17]([C@@:18]([C:19]([C:20]([C:21]([C:22]([N:23]([H:38])[H:39])([H:40])[H:41])([H:42])[H:43])([H:44])[H:45])([H:46])[H:47])([C:24](=[O:25])[O:26][H:48])[H:49])[H:50]