COMPOUND_CTAB.sdf

The COMPOUND_CTAB file (Chemical Table file) defines the structure of a compound. It is not possible to load data without a CTAB file. The CIDX fields in the CTAB must match the CIDX IDs in the ACTIVITY.tsv file.

This must be in V2000 molfile format. The InChI binaries we use currently do not accept V3000 molfiles. We cannot accept V3000 InChIs as we need an InChI Key for ChEMBL.

Please ensure that the structures in this file exactly match the compounds in the COMPOUND_RECORD file. Specifically, make sure the structure includes any salts, hydrates etc. It is imperative that the compounds in these files exactly match the compounds used experimentally.

Header	Description	Existence	Data type
CIDX	The CIDX established by the depositor in the COMPOUNDS file - a foreign key	Mandatory	Any character up to a length of 200
CTAB	The CTAB (Connection table) assigned to this CIDX	Optional	A very large text field