Mrv1572004191602392D          

  6  5  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009315

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC#CCO

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2

> <INCHI_KEY>
DLDJFQGPPSQZKI-UHFFFAOYSA-N

> <FORMULA>
C4H6O2

> <MOLECULAR_WEIGHT>
86.09

> <EXACT_MASS>
86.036779433

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
8.87995783419551

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
but-2-yne-1,4-diol

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
-0.7348350860000001

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.667089257390494

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.944240891921858

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1289185137699533

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
23.116999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butynediol

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-Butyne-1,4-diol

> <CAS>
110-65-6

> <SYNONYMS>
but-2-yne-1,4-diol

$$$$