836853
  -OEChem-06261809263D

 36 36  0     0  0  0  0  0  0999 V2000
    0.5618    0.6374   -0.6894 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604    0.1899    1.5496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3206   -2.1499    0.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6736   -1.7023   -1.4030 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7465   -0.1681   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567   -1.2886    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885    1.0459   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3722    0.2323    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.5480    0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1679    2.1491   -1.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165    1.0185   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222    0.0786   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192    2.3410    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9920    0.4796    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1890    2.7421    0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2253    1.8114    0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5003   -1.3166   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1954   -3.5524   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6137   -0.5710   -1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3468   -1.5485    0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054   -0.9419    1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6700    0.7225   -0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8408    1.4605    0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197   -2.9167   -0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5323   -2.3800    1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127   -3.3378    1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885    2.6419   -0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9374    2.9174   -1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    1.7590   -2.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1150    3.0676    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8241   -0.2175    0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708    3.7792    0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2146    2.1248    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1833   -3.8911    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4358   -3.7654   -1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9060   -4.0816    0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  2  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14130

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(CC)C(=O)OC1=CC=CC=C1C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C14H18O4/c1-4-10(5-2)13(15)18-12-9-7-6-8-11(12)14(16)17-3/h6-10H,4-5H2,1-3H3

> <INCHI_KEY>
QXNXIPALJCPMNY-UHFFFAOYSA-N

> <FORMULA>
C14H18O4

> <MOLECULAR_WEIGHT>
250.294

> <EXACT_MASS>
250.12050906

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
26.830196822911876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[(2-ethylbutanoyl)oxy]benzoate

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
3.7166432096666666

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7873870028681145

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
67.61910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-[(2-ethylbutanoyl)oxy]benzoate

> <JCHEM_VEBER_RULE>
0

$$$$