SMIRKS
[N:1]#[C:2][C:3]([C:4]1:[C:5]([H:17]):[C:6]([H:18]):[C:7]([H:19]):[C:8]([C:9]([C:10]#[N:11])([H:20])[H:21]):[C:12]:1[H:22])([H:23])[H:24]>>[H]O[C:2](=O)[C:3]([C:4]1:[C:5]([H:17]):[C:6]([H:18]):[C:7]([H:19]):[C:8]([C:9]([C:10](=O)O[H])([H:20])[H:21]):[C:12]:1[H:22])([H:23])[H:24].[H][N:11]([H])[H].[H][N:1]([H])[H]
Derived Operators
EVODEX.1-M515 - Mass Difference
72.04223999999999
EVODEX.1-E1364 - Reaction Operator E
([#7:1]#[#6:2]-[#6:3].[#6:7]-[#6:8]#[#7:9])>>([#6:2](-[#6:3])(=[#8])-[#8]-[H].[#6:7]-[#6:8](=[#8])-[#8]-[H]).[#7:1](-[H])(-[H])-[H].[#7:9](-[H])(-[H])-[H]
EVODEX.1-C715 - Reaction Operator C
([#7:1]#[#6:2].[#6:10]#[#7:11])>>([H]-[#8]-[#6:2]=[#8].[#6:10](=[#8])-[#8]-[H]).[H]-[#7:11](-[H])-[H].[H]-[#7:1](-[H])-[H]
EVODEX.1-N880 - Reaction Operator N
([#7:1]#[#6:2]-[#6:3].[#6:9]-[#6:10]#[#7:11])>>([H]-[#8]-[#6:2](=[#8])-[#6:3].[#6:9]-[#6:10](=[#8])-[#8]-[H]).[H]-[#7:11](-[H])-[H].[H]-[#7:1](-[H])-[H]
EVODEX.1-Em692 - Reaction Operator Em
([#7:1]#[#6:2]-[#6:3].[#6:9]-[#6:10]#[#7:11])>>([H]-[#8]-[#6:2](=[#8])-[#6:3].[#6:9]-[#6:10](=[#8])-[#8]-[H]).[H]-[#7:11](-[H])-[H].[H]-[#7:1](-[H])-[H]
EVODEX.1-Cm280 - Reaction Operator Cm
([#7:1]#[#6:2].[#6:10]#[#7:11])>>([#8]-[#6:2]=[#8].[#6:10](=[#8])-[#8]).[H]-[#7:11](-[H])-[H].[H]-[#7:1](-[H])-[H]
EVODEX.1-Nm621 - Reaction Operator Nm
([#7:1]#[#6:2]-[#6:3].[#6:9]-[#6:10]#[#7:11])>>([H]-[#8]-[#6:2](=[#8])-[#6:3].[#6:9]-[#6:10](=[#8])-[#8]-[H]).[H]-[#7:11](-[H])-[H].[H]-[#7:1](-[H])-[H]
Source Full Reactions
EVODEX.1-R6585
[N:1]#[C:2][C:3]([C:4]1:[C:5]([H:17]):[C:6]([H:18]):[C:7]([H:19]):[C:8]([C:9]([C:10]#[N:11])([H:20])[H:21]):[C:12]:1[H:22])([H:23])[H:24].[H][O:13][H].[H][O:14][H:27].[H][O:15][H].[H][O:16][H:31]>>[C:2]([C:3]([C:4]1:[C:5]([H:17]):[C:6]([H:18]):[C:7]([H:19]):[C:8]([C:9]([C:10](=[O:15])[O:16][H:31])([H:20])[H:21]):[C:12]:1[H:22])([H:23])[H:24])(=[O:13])[O:14][H:27].[H][N:11]([H])[H].[H][N:1]([H])[H]