SMIRKS
O=[C:5]([C:4]([C:3]([C:2]([C:1]([H:30])([H:31])[H:32])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[C:7](=[O:8])[O:9][H:23].[H]OC(=O)[C@]([H])(C([H])([H])C1:C([H]):C([H]):C(O[H]):C([H]):C:1[H])[N:10]([H:42])[H:43]>>[H][C@:5]([C:4]([C:3]([C:2]([C:1]([H:30])([H:31])[H:32])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([C:7](=[O:8])[O:9][H:23])[N:10]([H:42])[H:43]
Derived Operators
EVODEX.1-F106 - Elemental Balance
| O | -4 |
| C | -9 |
| H | -8 |
EVODEX.1-M236 - Mass Difference
-180.04224
EVODEX.1-E691 - Reaction Operator E
[#6:2]-[#6:3](=[#8])-[#6:5]=[#8:6].[#7:8](-[#6@@](-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#8]-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])(-[H:36])-[H:37]>>[#6:2]-[#6:3](-[#6:5]=[#8:6])(-[#7:8](-[H:36])-[H:37])-[H]
EVODEX.1-C424 - Reaction Operator C
[#8]=[#6:5].[H]-[#8]-[#6](=[#8])-[#6@](-[H])(-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#8]-[H]):[#6](-[H]):[#6]:1-[H])-[#7:10]>>[H]-[#6@:5]-[#7:10]
EVODEX.1-N506 - Reaction Operator N
[#8]=[#6:5](-[#6:4])-[#6:7].[H]-[#8]-[#6](=[#8])-[#6@](-[H])(-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#8]-[H]):[#6](-[H]):[#6]:1-[H])-[#7:10](-[H:40])-[H:41]>>[H]-[#6@:5](-[#6:4])(-[#6:7])-[#7:10](-[H:40])-[H:41]
EVODEX.1-Em19 - Reaction Operator Em
[#6]-[#6](-[H])(-[#6])-[#7:5].[#8]=[#6:15](-[#6:14])-[#6:17]=[#8:18]>>[H]-[#6:15](-[#7:5])(-[#6:14])-[#6:17]=[#8:18]
EVODEX.1-Nm15 - Reaction Operator Nm
[#6]-[#6](-[H])(-[#6])-[#7:5].[#8]=[#6:15](-[#6:14])-[#6:17]>>[H]-[#6:15](-[#7:5])(-[#6:14])-[#6:17]
Source Full Reactions
EVODEX.1-R3768
[C:1]([C:2]([C:3]([C:4]([C:5](=[O:6])[C:7](=[O:8])[O:9][H:23])([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])([H:31])[H:32].[H][C@:11]([N:10]([H:42])[H:43])([C:12]([C:13]1:[C:14]([H:33]):[C:15]([H:34]):[C:16]([O:17][H:35]):[C:18]([H:36]):[C:19]:1[H:37])([H:38])[H:39])[C:20](=[O:21])[O:22][H:40]>>[H][C@:5]([C:4]([C:3]([C:2]([C:1]([H:30])([H:31])[H:32])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([C:7](=[O:8])[O:9][H:23])[N:10]([H:42])[H:43].[O:6]=[C:11]([C:12]([C:13]1:[C:14]([H:33]):[C:15]([H:34]):[C:16]([O:17][H:35]):[C:18]([H:36]):[C:19]:1[H:37])([H:38])[H:39])[C:20](=[O:21])[O:22][H:40]