Table 2.
SMIRKS used for building the new chemical compounds from natural products fragments.
| Description | Scheme |
|---|---|
| Reaction 1 |
|
| SMIRKS 1 |
 [#6:1][#6;A;X4:3]([#6:2])[#6:4]-[#6:5]([#8;A])=[O:6].[#8:7]-[#6:8]-1-[#6:9]-[#6:10]-[#6:11]-2-[#6:27](-[#6:26]-[#6:25]-[#6:24]-3-[#6:23]-4-[#6:22]-[#6:21][C:20]5([#6:19]-[#6:18]-[#6:17]-[#6:16]5-[#6:15]-4-[#6:14]-[#6:13]-[#6:12]-2-3)[#6:29](-[#8:31])=[O:30])-[#6:28]-1>>[#6:2][#6;A;X4:3]([#6:1])[#6:4]-[#6:5](=[O:6])-[#8:7]-[#6:8]-1-[#6:9]-[#6:10]-[#6:11]-2-[#6:27](-[#6:26]-[#6:25]-[#6:24]-3-[#6:23]-4-[#6:22]-[#6:21][C:20]5([#6:19]-[#6:18]-[#6:17]-[#6:16]5-[#6:15]-4-[#6:14]-[#6:13]-[#6:12]-2-3)[#6:29](-[#8:31])=[O:30])-[#6:28]-1 |
| Reaction 2.1 |
|
| SMIRKS 2.1 |
 [#7;H1;X3:7][#6H2:6][#6;H2:5][#7;H2;X3:4].[#6;A;r5:1][#6:2]([#8;A;H1,-])=[O:3]>>[#6;A;r5:1][#6:2](=[O:3])-[#7:4]-[#6;H2:5]-[#6;H2:6]-[#7;H1;X3:7] |
| Reaction 2.2 |
|
| SMIRKS 2.2 |
 [#7;H1X3:8][#6H2:7][#6H2:6][#6H2:5][#7;H2X3:4].[#6;A;r5:1][#6:2]([#8;A;H1,-])=[O:3]>>[#6;A;r5:1][#6:2](=[O:3])-[#7:4]-[#6H2:5]-[#6H2:6]-[#6H2:7]-[#7;H1X3:8] |
| Reaction 2.3 |
|
| SMIRKS 2.3 |
 [#6:9]-1-[#6:8]-[#7H1;!$([#7]-C=[O,N,S])!$([#7]~[!#6]):4]-[#6:5]-[#6:6]-[#7;H0X3:7]-1.[#6;A;r5:1][#6:2]([#8;A;H1,-])=[O:3]>>[#6;A;r5:1][#6:2](=[O:3])-[#7;H0X3:4]-1-[#6:5]-[#6:6]-[#7;H0X3:7]-[#6:8]-[#6:9]-1 |