8024
  -OEChem-10061700283D

 11 10  0     0  0  0  0  0  0999 V2000
    0.0061   -0.3430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1671    0.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1628    0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3850   -0.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832   -0.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    1.4353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0569    1.4328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2709    0.4380    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5148   -1.2636    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663    0.4446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182   -1.2603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13690

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C=COC=C

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O/c1-3-5-4-2/h3-4H,1-2H2

> <INCHI_KEY>
QYKIQEUNHZKYBP-UHFFFAOYSA-N

> <FORMULA>
C4H6O

> <MOLECULAR_WEIGHT>
70.091

> <EXACT_MASS>
70.041864813

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
7.552110319155568

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(ethenyloxy)ethene

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
1.133898235

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.121333375706464

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
20.3969

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vinyl ether

> <JCHEM_VEBER_RULE>
1

$$$$