Chemistry Cartridge: CONTAINS

Daylight 4.61, dayblob 46107, Oracle Server 8.13

The Chemistry Cartridge adds chemical functionality to the SQL CONTAINS operator. When applied to a SMILES-containing column, structures may be selected which contain a substructure which is given as a SMILES. This is the classic "substructure search". WARNING: Searching for superstructures of common substructures like CCC is not advised: it will take a long time, produce a lot of output, and the results will not be very interesting. Other examples are also available.

Oracle table: COMPOUND_118616 (nci95 structures)
Search for structures containing the following substructure:


SQLPLUS session follows (show .sql file):

10:21:1998, 09:55:32

Elapsed: 00:00:00.00
old   2: where Contains(smiles,'&1')=1
new   2: where Contains(smiles,'Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C')=1

------- ------------------------------------------------------------------------------------------------------------------
   9712 Cc1noc(NS(=O)(=O)c2ccc(N=Nc3cc(N=Nc4ccc(cc4)S(=O)(=O)Nc5onc(C)c5C)c6c(NC(=O)C(Cl)Cl)cccc6c3OC(=O)C(Cl)Cl)cc2)c1C
  21909 Cc1noc(NS(=O)(=O)c2ccc(N=C3C(=O)Nc4ccccc34)cc2)c1C
  64789 Cc1noc(NS(=O)(=O)c2ccc(N=Nc3ccc(N)nc3N)cc2)c1C
  98540 Cc1noc(NS(=O)(=O)c2ccc(NC(=O)NCCCl)cc2)c1C
 112391 Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C

Elapsed: 00:00:00.76

10:21:1998, 09:55:33

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