9943542
  -OEChem-04091816203D

 42 43  0     1  0  0  0  0  0999 V2000
   -0.5607    0.0286   -1.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2820   -0.3816    1.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5036   -2.1613    1.0204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0392   -0.2394    2.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616    1.1117   -1.0469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7115    2.4385   -0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3278    2.3280    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3185    0.7254    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156    1.0612    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6303    0.0004   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3809    1.2423   -2.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428    0.9188    0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812   -1.1708   -0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0662   -0.5788   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6065   -1.2977   -0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0857   -0.2547    0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836    2.0243    1.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8740   -2.2905   -1.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124   -2.5493   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8997   -0.9550    1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058    3.2586   -0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880    2.6997   -1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1584    2.3371    1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772    3.2085    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6896    0.6056    1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0271    1.5320    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191    1.6335   -3.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682    0.2755   -2.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2180    1.9225   -2.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7654   -0.5063   -0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3659   -1.4003   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897    1.6968    2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771    2.8279    0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1061    2.4292    2.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833   -2.3831   -2.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858   -3.2369   -1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1622   -2.1565   -1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750   -2.3184   -0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2949   -3.1773    0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1480   -3.1487   -1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5289   -1.3158    1.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0509   -2.3860    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 16  1  0  0  0  0
  2 41  1  0  0  0  0
  3 20  1  0  0  0  0
  3 42  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 14  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
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 14 20  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02040

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(O)C(C)=C2CCC(C)(CCC(O)=O)OC2=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O4/c1-9-10(2)15-12(11(3)14(9)19)5-7-16(4,20-15)8-6-13(17)18/h19H,5-8H2,1-4H3,(H,17,18)

> <INCHI_KEY>
AXODOWFEFKOVSH-UHFFFAOYSA-N

> <FORMULA>
C16H22O4

> <MOLECULAR_WEIGHT>
278.3435

> <EXACT_MASS>
278.151809192

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
30.498394274608337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl)propanoic acid

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
3.880731555999999

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.802233120877323

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.396047791361759

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852686936253606

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
77.3837

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-cehc

> <JCHEM_VEBER_RULE>
0

$$$$