SMIRKS
N#[C:2][C:3]([C:4]1:[C:5]([H:17]):[C:6]([H:18]):[C:7]([H:19]):[C:8]([H:20]):[C:9]:1[C:10]([C:11]#N)([H:21])[H:22])([H:23])[H:24].[H][O:13][H].[H][O:14][H:27]>>[H]O[C:11](=O)[C:10]([C:9]1:[C:4]([C:3]([C:2](=[O:13])[O:14][H:27])([H:23])[H:24]):[C:5]([H:17]):[C:6]([H:18]):[C:7]([H:19]):[C:8]:1[H:20])([H:21])[H:22]
Derived Operators
EVODEX.1-F441 - Elemental Balance
| N | -2 |
| O | 2 |
| H | -2 |
EVODEX.1-M424 - Mass Difference
1.9679399999999991
EVODEX.1-E1250 - Reaction Operator E
([#7]#[#6:2]-[#6:3].[#6:7]-[#6:8]#[#7]).[#8:11](-[H])-[H].[#8:12](-[H:21])-[H]>>([#6:2](-[#6:3])(=[#8:11])-[#8:12]-[H:21].[#6:7]-[#6:8](=[#8])-[#8]-[H])
EVODEX.1-C710 - Reaction Operator C
([#7]#[#6:2].[#6:10]#[#7]).[H]-[#8:13]-[H].[H]-[#8:14]>>([H]-[#8]-[#6:10]=[#8].[#6:2](=[#8:13])-[#8:14])
EVODEX.1-N875 - Reaction Operator N
([#7]#[#6:2]-[#6:3].[#6:9]-[#6:10]#[#7]).[H]-[#8:13]-[H].[H]-[#8:14]-[H:27]>>([H]-[#8]-[#6:10](=[#8])-[#6:9].[#6:3]-[#6:2](=[#8:13])-[#8:14]-[H:27])
EVODEX.1-Em687 - Reaction Operator Em
([#7]#[#6:2]-[#6:3].[#6:9]-[#6:10]#[#7]).[H]-[#8:13]-[H].[H]-[#8:14]>>([H]-[#8]-[#6:10](=[#8])-[#6:9].[#6:3]-[#6:2](=[#8:13])-[#8:14])
EVODEX.1-Cm278 - Reaction Operator Cm
([#7]#[#6:2].[#6:10]#[#7]).[H]-[#8:13]-[H].[H]-[#8:14]>>([#8]-[#6:10]=[#8].[#6:2](=[#8:13])-[#8:14])
EVODEX.1-Nm619 - Reaction Operator Nm
([#7]#[#6:2]-[#6:3].[#6:9]-[#6:10]#[#7]).[H]-[#8:13]-[H].[H]-[#8:14]>>([H]-[#8]-[#6:10](=[#8])-[#6:9].[#6:3]-[#6:2](=[#8:13])-[#8:14])
Source Full Reactions
EVODEX.1-R6583
[N:1]#[C:2][C:3]([C:4]1:[C:5]([H:17]):[C:6]([H:18]):[C:7]([H:19]):[C:8]([H:20]):[C:9]:1[C:10]([C:11]#[N:12])([H:21])[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]([H:20]):[C:9]:1[C:10]([C:11](=[O:15])[O:16][H:31])([H:21])[H:22])([H:23])[H:24])(=[O:13])[O:14][H:27].[H][N:12]([H])[H].[H][N:1]([H])[H]