3020239
  -OEChem-10261720033D

 21 21  0     0  0  0  0  0  0999 V2000
    4.1018   -0.2569   -0.5480 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1798    0.3250    0.8346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7225   -1.4491   -0.7883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9787    1.1696    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4266    0.7135    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297    0.1816    0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003    1.2206   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8008   -1.0053    0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421    1.0726   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426   -1.1532    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132   -0.1143   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6229   -0.7040   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546    1.1280   -1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9056    2.2007    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7870    0.7422    1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0568    1.3692   -0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3231    2.1701   -0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2833   -1.8183    1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667    1.8831   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6654   -2.0772    0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6696   -1.0545   -0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01632

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]C(=O)C([H])([H])C([H])([H])OC1=C([H])C([H])=C(F)C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C9H9FO2/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-6H,1,7H2

> <INCHI_KEY>
JUKZPSFOMPCDJN-UHFFFAOYSA-N

> <FORMULA>
C9H9FO2

> <MOLECULAR_WEIGHT>
168.167

> <EXACT_MASS>
168.058657693

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.146789919474166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-fluorophenoxy)propanal

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
1.5146562789999993

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.647648775174186

> <JCHEM_PKA_STRONGEST_BASIC>
-4.83254668938411

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
42.59620000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-fluorophenoxy)propanal

> <JCHEM_VEBER_RULE>
1

$$$$