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/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 4-Aminoantipyrine
4-AMINOANTIPYRINE
4-AMINO-1,5-DIMETHYL-2-PHENYL-3H-PYRAZOL-3-ONE
4-Aminoantipyrine
4-amino-1,5-dimethyl-2-phenyl-3-pyrazolin-3-one

Database Records for 4-Aminoantipyrine

Standard InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3

Primary compound name: 4-Aminoantipyrine 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

bmse000147
CAMP Entries

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

CO000001 CO000002 CO000003 CO000004 CO000005 EA084501 EA084502 EA084503 EA084504 EA084505 EA084506 EA084507 EA084508 EA084509 EA084510 EA084511 EA084512 EA084513 EA084514 JP000027 JP003244 JP003820 JP010803 JP011890 SM866001 UF408301 UF408302 UF408303 UF408304
BMOD Entries

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

BMOD0000000135 BMOD0000012461 BMOD0000015699 BMOD0000015759 BMOD0000016857 BMOD0000017103 BMOD0000020043 BMOD0000020469 BMOD0000021597 BMOD0000021924 BMOD0000022192 BMOD0000022278 BMOD0000023209 BMOD0000023542 BMOD0000023792 BMOD0000025296 BMOD0000030374 BMOD0000030714 BMOD0000032696 BMOD0000034384 BMOD0000036600 BMOD0000050307 BMOD0000050429 BMOD0000050457 BMOD0000050730 BMOD0000050944 BMOD0000051064 BMOD0000051146 BMOD0000051161 BMOD0000051302 BMOD0000282614