SMIRKS
[H]C1:C([H]):C([H]):C2:C([H]):C(N([H])[C:11]([C@@:2]([N:1]([H:41])[H:42])([C:3]([C:4]3:[C:5]([H:25]):[C:6]([H:26]):[C:7]([O:8][H:27]):[C:9]([H:28]):[C:10]:3[H:29])([H:30])[H:31])[H:40])=[O:12]):C([H]):C([H]):C:2:C:1[H]>>[H]O[C:11]([C@@:2]([N:1]([H:41])[H:42])([C:3]([C:4]1:[C:5]([H:25]):[C:6]([H:26]):[C:7]([O:8][H:27]):[C:9]([H:28]):[C:10]:1[H:29])([H:30])[H:31])[H:40])=[O:12]
Derived Operators
EVODEX.1-F477 - Elemental Balance
| O | 1 |
| C | -10 |
| N | -1 |
| H | -7 |
EVODEX.1-M456 - Mass Difference
-125.06301
EVODEX.1-E1291 - Reaction Operator E
[#6:27](-[#6@@:19])(=[#8:28])-[#7](-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:2:[#6]:1-[H])-[H]>>[#8](-[#6:27](-[#6@@:19])=[#8:28])-[H]
EVODEX.1-C567 - Reaction Operator C
[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[H]):[#6](-[#7](-[H])-[#6:5]):[#6](-[H]):[#6](-[H]):[#6]:2:[#6]:1-[H]>>[H]-[#8]-[#6:5]
EVODEX.1-N720 - Reaction Operator N
[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[H]):[#6](-[#7](-[H])-[#6:5](-[#6:4])=[#8:6]):[#6](-[H]):[#6](-[H]):[#6]:2:[#6]:1-[H]>>[H]-[#8]-[#6:5](-[#6:4])=[#8:6]
EVODEX.1-Em3 - Reaction Operator Em
[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]>>[H]-[#8]-[#6:42](-[#6:40])=[#8:43]
EVODEX.1-Nm3 - Reaction Operator Nm
[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]>>[H]-[#8]-[#6:42](-[#6:40])=[#8:43]
Source Full Reactions
EVODEX.1-R5491
[N:1]([C@@:2]([C:3]([C:4]1:[C:5]([H:25]):[C:6]([H:26]):[C:7]([O:8][H:27]):[C:9]([H:28]):[C:10]:1[H:29])([H:30])[H:31])([C:11](=[O:12])[N:13]([C:14]1:[C:15]([H:32]):[C:16]([H:33]):[C:17]2:[C:18]([H:34]):[C:19]([H:35]):[C:20]([H:36]):[C:21]([H:37]):[C:22]:2:[C:23]:1[H:38])[H:39])[H:40])([H:41])[H:42].[H][O:24][H:43]>>[H][N:13]([C:14]1:[C:15]([H:32]):[C:16]([H:33]):[C:17]2:[C:18]([H:34]):[C:19]([H:35]):[C:20]([H:36]):[C:21]([H:37]):[C:22]:2:[C:23]:1[H:38])[H:39].[N:1]([C@@:2]([C:3]([C:4]1:[C:5]([H:25]):[C:6]([H:26]):[C:7]([O:8][H:27]):[C:9]([H:28]):[C:10]:1[H:29])([H:30])[H:31])([C:11](=[O:12])[O:24][H:43])[H:40])([H:41])[H:42]