mol902 B

Ethanol — MDL Molfile V2000 (.mol)

Ethanol as a V2000 molfile with fixed-column 3D coordinates, a nine-atom counts line and an eight-bond block. The column widths are part of the format rather than a convention, so it is a genuine test of fixed-width parsing rather than of whitespace splitting.

Scientific data Editor testing Conversion testing

Preview — first 23 linesmol

ethanol
  NovusEx 3D  synthetic idealised geometry
Idealised geometry for parser testing. Not an experimental structure.
  9  8  0  0  0  0  0  0  0  0999 V2000
   -1.2456    0.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636    0.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -0.3861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734    0.8797    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734    0.8797   -0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384   -1.2270    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384   -1.2270   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524   -0.3175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
M  END

Specifications

Format: MDL Molfile V2000
Atoms: 9
Bonds: 8
Formula: C2H6O
Coordinates: 3D, angstrom
Column Widths: 10.4f coordinates, 3-char counts
Idealised Geometry: true

Testing contract

Expected to pass

Scenario: Parse the counts line and both blocks by column position and reconstruct the connection table.
Expected result: You read nine atoms and eight bonds with two carbons, one oxygen and six hydrogens, and the C-O bond between atoms 2 and 3 measures 1.42 angstrom to two decimals.

What is a .mol file?

An MDL Molfile (.mol) is a plain-text chemical structure format describing a single molecule: a counts line, an atom block with element symbols and 2D or 3D coordinates, and a bond block listing connections and orders. It is a core part of the SDF format and is read by nearly every cheminformatics tool.

How to use this file

Use an example .mol file to test molecule parsers and viewers (RDKit, Open Babel, Jmol), structure-format converters (MOL to SMILES, SDF, or PDB), and cheminformatics pipelines.

How to use this file for testing

“Ethanol — MDL Molfile V2000 (.mol)” is a deterministic Novus Examples fixture for Scientific data, Editor testing, Conversion testing. Citation catalogs (BibTeX, RIS), chemistry structures (MDL Molfile, PDB), and gridded binary data (NetCDF, FITS) — for testing reference managers, molecule viewers, and scientific-data loaders.

Documented properties for this file: MDL Molfile V2000. Compare results against paired or grouped companions on this page when present (clean↔damaged, searchable↔scanned, or format twins) so scores stay reproducible across runs.

Download the file once, keep the path stable in CI or local scripts, and treat the spec table as the contract: dimensions, seeds, field lists, and roles are intentional. Corrupt or invalid samples are labelled as such — expect parsers to fail loudly rather than silently accept them.

Scientific fixtures are small, valid, and fully synthetic — no real organism, patient, sample, or observation. Point your parser or loader at the file and check it reads the documented records, variables, or headers; binary formats ship a readable twin or metadata listing for comparison.