SMIRKS
O=[C:5]([C:4]([C:3]([C:2]#[N:1])([H:25])[H:26])([H:23])[H:24])[C:7](=[O:8])[O:9][H:22].[H]OC(=O)[C@]([H])(C([H])([H])C1:C([H]):C([H]):C([H]):C([H]):C:1[H])[N:10]([H:36])[H:37]>>[H][C@:5]([C:4]([C:3]([C:2]#[N:1])([H:25])[H:26])([H:23])[H:24])([C:7](=[O:8])[O:9][H:22])[N:10]([H:36])[H:37]
Derived Operators
EVODEX.1-F430 - Elemental Balance
| O | -3 |
| C | -9 |
| H | -8 |
EVODEX.1-M417 - Mass Difference
-164.04734
EVODEX.1-E1240 - Reaction Operator E
[#6:2]-[#6:5](=[#8])-[#6:7]=[#8:8].[#7:10](-[#6@@](-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])(-[H:39])-[H:40]>>[#6:2]-[#6:5](-[#6:7]=[#8:8])(-[#7:10](-[H:39])-[H:40])-[H]
EVODEX.1-C453 - Reaction Operator C
[#8]=[#6:5].[H]-[#8]-[#6](=[#8])-[#6@](-[H])(-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])-[#7:10]>>[H]-[#6@:5]-[#7:10]
EVODEX.1-N550 - 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](-[H]):[#6](-[H]):[#6]:1-[H])-[#7:10](-[H:36])-[H:37]>>[H]-[#6@:5](-[#6:4])(-[#6:7])-[#7:10](-[H:36])-[H:37]
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-R3815
[N:1]#[C:2][C:3]([C:4]([C:5](=[O:6])[C:7](=[O:8])[O:9][H:22])([H:23])[H:24])([H:25])[H:26].[H][C@:11]([N:10]([H:36])[H:37])([C:12]([C:13]1:[C:14]([H:27]):[C:15]([H:28]):[C:16]([H:29]):[C:17]([H:30]):[C:18]:1[H:31])([H:32])[H:33])[C:19](=[O:20])[O:21][H:34]>>[H][C@:5]([C:4]([C:3]([C:2]#[N:1])([H:25])[H:26])([H:23])[H:24])([C:7](=[O:8])[O:9][H:22])[N:10]([H:36])[H:37].[O:6]=[C:11]([C:12]([C:13]1:[C:14]([H:27]):[C:15]([H:28]):[C:16]([H:29]):[C:17]([H:30]):[C:18]:1[H:31])([H:32])[H:33])[C:19](=[O:20])[O:21][H:34]