5281077
  -OEChem-07021914053D

 18 17  0     1  0  0  0  0  0999 V2000
    3.4322   -0.7800    0.3294 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334    0.2908   -1.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5762    0.0971   -0.1512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1128    1.3857    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074    2.6017    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7971   -0.2615    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858   -1.0310    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157   -0.3589   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295   -1.9439    0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0928    1.6354    0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737    1.2255    1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7529    2.4676    0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860    3.4872    0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171    2.8055   -0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   -0.4469    1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4187    0.5634   -1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784   -0.1935   -1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891   -2.7534    0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7  9  3  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00189

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(O)(\C=C\Cl)C#C

> <INCHI_IDENTIFIER>
InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3/b6-5+

> <INCHI_KEY>
ZEHYJZXQEQOSON-AATRIKPKSA-N

> <FORMULA>
C7H9ClO

> <MOLECULAR_WEIGHT>
144.6

> <EXACT_MASS>
144.0341926

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.766102360555642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E)-1-chloro-3-ethylpent-1-en-4-yn-3-ol

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
1.620819461

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.877910831568652

> <JCHEM_PKA_STRONGEST_BASIC>
-3.727001802271872

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
38.6382

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethchlorvynol

> <JCHEM_VEBER_RULE>
1

$$$$