Mrv1572004221603102D          

  7  6  0  0  0  0            999 V2000
    0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  3  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13733

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(C)(O)C#C

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O/c1-4-6(3,7)5-2/h1,7H,5H2,2-3H3

> <INCHI_KEY>
QXLPXWSKPNOQLE-UHFFFAOYSA-N

> <FORMULA>
C6H10O

> <MOLECULAR_WEIGHT>
98.145

> <EXACT_MASS>
98.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.385123275543322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylpent-1-yn-3-ol

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
0.9291800653333333

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.81607066043739

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4418506931246844

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
29.4225

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylpentynol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13733

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methylpentynol

> <SYNONYMS>
Meparfynol; Methylpentynol

$$$$