News
  • Aug 2018: Initiation.
  • March 2019: Added search by name function.
  • July 2019: Updated Gateway user interface.
1. Input structure format

If you upload a file with one of these extensions, this value will be set automatically.

2. Auxiliary options

If the input structure is a 2D structure, you can check this box to get a 3D project of the structure:

If hydrogen atoms are missing from the structure, you can check this box to add hydrogen atoms:

3. Upload or paste input structure

Upload a structure file (one compound per submit):

File

OR Paste a structure (if a file has been uploaded we process the uploaded file)

You can download an example input file.
4. Submit

Or view an example results page.

Search by name
Search by InChI
Hint: You can use '?' to specify unknown chirality.
InChI Most common names Image
InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H Indole
1H-indole
INDOLE
INDOLE
Indole

Database Records for Indole

Standard InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H

Primary compound name: Indole expand_more
GISSMO Entries

GISSMO enables the efficient calculation and refinement of spin system matrices (chemical shift and coupling constants) against experimental 1D-1H NMR spectra of small molecules

bmse000097 Maybridge_Ro3_Fragment_13_H06
CAMP Entries

CAMP is a webserver for computational mapping of MS peaks of a given small molecule to all possible fragments of the compound

JP002009 JP002807 JP003524 PR100053
BMOD Entries

Biomolecular Modeling Database (BMOD) is designed to archive and provide force field parameters of small molecules for different molecular modeling software packages.

BMOD0000000088 BMOD0000029735 BMOD0000032495 BMOD0000038168 BMOD0000049943 BMOD0000115327 BMOD0000339759 BMOD0000354208