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/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 Nicotine
NICOTINE
3-(1-METHYL-2-PYRROLIDINYL)PYRIDINE
3-(1-METHYL-2-PYRROLIDINYL)PYRIDINE
(-)-Nicotine

Database Records for Nicotine

Standard InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1

Primary compound name: Nicotine 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

bmse000105
CAMP Entries

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

BML81800 BML81802 EQ300801 EQ300802 EQ300803 EQ300804 EQ300805 EQ300806 JP003492 JP003799 JP009715 JP010826 KO003602 KO003603 KO003604 KO003605 KO003606 PR100077
BMOD Entries

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

BMOD0000000096 BMOD0000017989 BMOD0000019540 BMOD0000019681 BMOD0000019942 BMOD0000021416 BMOD0000025484 BMOD0000029310 BMOD0000029626 BMOD0000033771 BMOD0000036711 BMOD0000040362 BMOD0000040772 BMOD0000042143 BMOD0000042907 BMOD0000044273 BMOD0000048674 BMOD0000051934 BMOD0000053497 BMOD0000118081 BMOD0000234768 BMOD0000354894