Mrv1909 07021918052D          

  9  8  0  0  0  0            999 V2000
    0.3610   -0.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610   -1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610    0.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3528    0.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750    0.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7889    0.8309    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3610    1.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750    0.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7889    0.4174    0.0000 C   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  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00189

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB00189

> <SECONDARY_ACCESSION_NUMBERS>
APRD00958

> <DRUG_GROUPS>
approved; illicit; withdrawn

> <GENERIC_NAME>
Ethchlorvynol

> <SYNONYMS>
1-chloro-3-ethyl-1-penten-4-yn-3-ol; 1-Chloro-3-ethyl-pent-1-en-4-yn-3-ol; 3-(beta-chlorovinyl)-1-pentyn-3-ol; 3-(β-chlorovinyl)-1-pentyn-3-ol; etclorvinol; Ethchlorvynol; ethyl β-chlorovinyl ethynyl carbinol; β-chlorovinyl ethyl ethynyl carbinol

> <PRODUCTS>
Placidyl Cap 200mg; Placidyl Cap 500mg; Placidyl Cap 750mg

> <INTERNATIONAL_BRANDS>
Arvynol; Nostel; Placidyl; Roeridorm; Serenesil

$$$$