6494
  -OEChem-10061700293D

 17 16  0     1  0  0  0  0  0999 V2000
   -0.3435   -0.7957   -1.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162   -0.4996    0.0051 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2812    0.0781    0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4259   -1.8179    0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8778    1.3019   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0944    0.4716    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9985    1.2617    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676    0.3299    1.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608   -0.6949    0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853   -2.2447    0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079   -1.6836    1.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734   -2.5664    0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1782    2.1431   -0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1571    1.0846   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7817    1.6217    0.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802   -1.4308   -1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    1.9627    0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  3  0  0  0  0
  7 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13733

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QXLPXWSKPNOQLE-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$