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/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H Coumarin
COUMARIN
Coumarin
Coumarin
COUMARIN

Database Records for Coumarin

Standard InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H

Primary compound name: Coumarin 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

bmse000077
CAMP Entries

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

BML01352 BML01359 BML01366 BML80985 BML80987 FIO00033 FIO00034 FIO00035 FIO00036 FIO00037 JP001132 JP007406 JP009576 PB004701 PB004702 PB004703 SM817901
BMOD Entries

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

BMOD0000000072 BMOD0000004597 BMOD0000012525 BMOD0000026134 BMOD0000026210 BMOD0000026308 BMOD0000026720 BMOD0000026744 BMOD0000029961 BMOD0000031668 BMOD0000036052 BMOD0000039049 BMOD0000039118 BMOD0000039281 BMOD0000047232 BMOD0000047308 BMOD0000047406 BMOD0000047818 BMOD0000047842 BMOD0000052353 BMOD0000052753 BMOD0000052955 BMOD0000053584 BMOD0000054214 BMOD0000097467 BMOD0000111082 BMOD0000247593 BMOD0000354560