SMIRKS
[H]C1:C([H]):C([H]):C(C([H])([H])[O:9][C:7]([N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:35])([H:36])[H:37])([H:33])[H:34])([H:31])[H:32])([C:17](=[O:18])[O:19][H:29])[H:30])[H:28])=[O:8]):C([H]):C:1[H]>>[C:7](=[O:8])=[O:9].[H][N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:35])([H:36])[H:37])([H:33])[H:34])([H:31])[H:32])([C:17](=[O:18])[O:19][H:29])[H:30])[H:28]
Derived Operators
EVODEX.1-M306 - Mass Difference
-90.04698
EVODEX.1-E980 - Reaction Operator E
[#8:2]=[#6:3](-[#7:4](-[#6@@:5])-[H:34])-[#8:17]-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H]>>[#7:4](-[#6@@:5])(-[H:34])-[H].[#8:2]=[#6:3]=[#8:17]
EVODEX.1-C702 - Reaction Operator C
[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#8:17]-[#6:3]-[#7:4]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:4].[#6:3]=[#8:17]
EVODEX.1-N867 - Reaction Operator N
[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#8:17]-[#6:3](=[#8:2])-[#7:4](-[#6@@:5])-[H:34]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:4](-[#6@@:5])-[H:34].[#8:2]=[#6:3]=[#8:17]
EVODEX.1-Em675 - Reaction Operator Em
[#6]-[#6](-[H])(-[H])-[#8:17]-[#6:3](=[#8:2])-[#7:4]-[#6:5]>>[H]-[#7:4]-[#6:5].[#8:2]=[#6:3]=[#8:17]
EVODEX.1-Nm608 - Reaction Operator Nm
[#6]-[#6](-[H])(-[H])-[#8:17]-[#6:3](=[#8:2])-[#7:4]-[#6:5]>>[H]-[#7:4]-[#6:5].[#8:2]=[#6:3]=[#8:17]
Source Full Reactions
EVODEX.1-R6446
[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([C:7](=[O:8])[O:9][C:10]([C:11]1:[C:12]([H:21]):[C:13]([H:22]):[C:14]([H:23]):[C:15]([H:24]):[C:16]:1[H:25])([H:26])[H:27])[H:28])([C:17](=[O:18])[O:19][H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])([H:36])[H:37].[H][O:20][H:38]>>[C:7](=[O:8])=[O:9].[C:10]([C:11]1:[C:12]([H:21]):[C:13]([H:22]):[C:14]([H:23]):[C:15]([H:24]):[C:16]:1[H:25])([O:20][H:38])([H:26])[H:27].[H][N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:35])([H:36])[H:37])([H:33])[H:34])([H:31])[H:32])([C:17](=[O:18])[O:19][H:29])[H:30])[H:28]