SMIRKS
[H]C1:C([H]):C([H]):C2:C([H]):C(N([H])[C:9]([C@@:2]([N:1]([H:37])[H:38])([C:3]([C:4]3:[C:5]([H:23]):[N:6]:[C:7]([H:24]):[N:8]:3[H:25])([H:26])[H:27])[H:36])=[O:10]):C([H]):C([H]):C:2:C:1[H].[H][O:22][H:39]>>[N:1]([C@@:2]([C:3]([C:4]1:[C:5]([H:23]):[N:6]:[C:7]([H:24]):[N:8]:1[H:25])([H:26])[H:27])([C:9](=[O:10])[O:22][H:39])[H:36])([H:37])[H:38]
Derived Operators
EVODEX.1-F254 - Elemental Balance
| C | -10 |
| N | -1 |
| H | -9 |
EVODEX.1-M138 - Mass Difference
-143.07357
EVODEX.1-E981 - Reaction Operator E
[#8:2]=[#6:3](-[#6:4])-[#7](-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:2:[#6]:1-[H])-[H].[#8:1](-[H:37])-[H]>>[#8:1](-[#6:3](=[#8:2])-[#6:4])-[H:37]
EVODEX.1-C909 - Reaction Operator C
[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[H]):[#6](-[#7](-[H])-[#6:35]):[#6](-[H]):[#6](-[H]):[#6]:2:[#6]:1-[H].[H]-[#8:48]>>[#6:35]-[#8:48]
EVODEX.1-N1141 - Reaction Operator N
[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[H]):[#6](-[#7](-[H])-[#6:35](-[#6@@:30])=[#8:36]):[#6](-[H]):[#6](-[H]):[#6]:2:[#6]:1-[H].[H]-[#8:48]-[H:81]>>[#6:35](-[#6@@:30])(=[#8:36])-[#8:48]-[H:81]
EVODEX.1-Em2 - Reaction Operator Em
[H]-[#7](-[#6])-[#6:4](-[#6:3])=[#8:5].[H]-[#8:13]>>[#6:3]-[#6:4](=[#8:5])-[#8:13]
EVODEX.1-Nm2 - Reaction Operator Nm
[H]-[#7](-[#6])-[#6:4](-[#6:3])=[#8:5].[H]-[#8:13]>>[#6:3]-[#6:4](=[#8:5])-[#8:13]
Source Full Reactions
EVODEX.1-R5489
[N:1]([C@@:2]([C:3]([C:4]1:[C:5]([H:23]):[N:6]:[C:7]([H:24]):[N:8]:1[H:25])([H:26])[H:27])([C:9](=[O:10])[N:11]([C:12]1:[C:13]([H:28]):[C:14]([H:29]):[C:15]2:[C:16]([H:30]):[C:17]([H:31]):[C:18]([H:32]):[C:19]([H:33]):[C:20]:2:[C:21]:1[H:34])[H:35])[H:36])([H:37])[H:38].[H][O:22][H:39]>>[H][N:11]([C:12]1:[C:13]([H:28]):[C:14]([H:29]):[C:15]2:[C:16]([H:30]):[C:17]([H:31]):[C:18]([H:32]):[C:19]([H:33]):[C:20]:2:[C:21]:1[H:34])[H:35].[N:1]([C@@:2]([C:3]([C:4]1:[C:5]([H:23]):[N:6]:[C:7]([H:24]):[N:8]:1[H:25])([H:26])[H:27])([C:9](=[O:10])[O:22][H:39])[H:36])([H:37])[H:38]