Mrv1909 11202017322D          

  2  1  0  0  0  0            999 V2000
   -0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
M  END
> <DATABASE_ID>
DB15906

> <DATABASE_NAME>
drugbank

> <SMILES>
C#C

> <INCHI_IDENTIFIER>
InChI=1S/C2H2/c1-2/h1-2H

> <INCHI_KEY>
HSFWRNGVRCDJHI-UHFFFAOYSA-N

> <FORMULA>
C2H2

> <MOLECULAR_WEIGHT>
26.038

> <EXACT_MASS>
26.015650064

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
4

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
2.8795308655286407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
acetylene

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
0.15384704066666668

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
8.565999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetylene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB15906

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Acetylene

> <SYNONYMS>
Ethine; Ethyne

> <PRODUCTS>
Lung Diffusion Test Mixture

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