SMIRKS
O=[C:5]([C:4]([C:3]([S:2][C:1]([H:30])([H:31])[H:32])([H:28])[H:29])([H:26])[H:27])[C:7](=[O:8])[O:9][H:25].[H]OC(=O)[C@]([H])(C([H])([H])C(=O)C1:C([H]):C([H]):C([H]):C([H]):C:1N([H])[H])[N:21]([H:37])[H:38]>>[H][C@:5]([C:4]([C:3]([S:2][C:1]([H:30])([H:31])[H:32])([H:28])[H:29])([H:26])[H:27])([C:7](=[O:8])[O:9][H:25])[N:21]([H:37])[H:38]
Derived Operators
EVODEX.1-F438 - Elemental Balance
| C | -10 |
| O | -4 |
| N | -1 |
| H | -9 |
EVODEX.1-M421 - Mass Difference
-207.05317
EVODEX.1-E1247 - Reaction Operator E
[#6:3]-[#6:5](=[#8])-[#6:7]=[#8:8].[#7](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[#6](=[#8])-[#6](-[#6@](-[#7:21](-[H:39])-[H:40])(-[#6](=[#8])-[#8]-[H])-[H])(-[H])-[H])(-[H])-[H]>>[#6:3]-[#6:5](-[#6:7]=[#8:8])(-[#7:21](-[H:39])-[H:40])-[H]
EVODEX.1-C464 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6@](-[H])(-[#6](-[H])(-[H])-[#6](=[#8])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[#7](-[H])-[H])-[#7:12].[#8]=[#6:19]>>[H]-[#6:19]-[#7:12]
EVODEX.1-N564 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6@](-[H])(-[#6](-[H])(-[H])-[#6](=[#8])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[#7](-[H])-[H])-[#7:12](-[H:33])-[H:34].[#8]=[#6:19](-[#6:17])-[#6:21]>>[H]-[#6:19](-[#7:12](-[H:33])-[H:34])(-[#6:17])-[#6:21]
EVODEX.1-Em19 - Reaction Operator Em
[#6]-[#6](-[H])(-[#6])-[#7:5].[#8]=[#6:15](-[#6:14])-[#6:17]=[#8:18]>>[H]-[#6:15](-[#7:5])(-[#6:14])-[#6:17]=[#8:18]
EVODEX.1-Nm15 - Reaction Operator Nm
[#6]-[#6](-[H])(-[#6])-[#7:5].[#8]=[#6:15](-[#6:14])-[#6:17]>>[H]-[#6:15](-[#7:5])(-[#6:14])-[#6:17]
Source Full Reactions
EVODEX.1-R3794
[C:1]([S:2][C:3]([C:4]([C:5](=[O:6])[C:7](=[O:8])[O:9][H:25])([H:26])[H:27])([H:28])[H:29])([H:30])([H:31])[H:32].[H][C@@:20]([C:19]([C:17]([C:16]1:[C:11]([N:10]([H:43])[H:44]):[C:12]([H:33]):[C:13]([H:34]):[C:14]([H:35]):[C:15]:1[H:36])=[O:18])([H:41])[H:42])([N:21]([H:37])[H:38])[C:22](=[O:23])[O:24][H:39]>>[H][C@:5]([C:4]([C:3]([S:2][C:1]([H:30])([H:31])[H:32])([H:28])[H:29])([H:26])[H:27])([C:7](=[O:8])[O:9][H:25])[N:21]([H:37])[H:38].[O:6]=[C:20]([C:19]([C:17]([C:16]1:[C:11]([N:10]([H:43])[H:44]):[C:12]([H:33]):[C:13]([H:34]):[C:14]([H:35]):[C:15]:1[H:36])=[O:18])([H:41])[H:42])[C:22](=[O:23])[O:24][H:39]