154035
  -OEChem-04051813523D

 36 37  0     1  0  0  0  0  0999 V2000
    0.5954   -0.3920    0.2573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7281    1.5115    0.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0495    1.8278    0.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0867   -0.8599   -0.7276 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729    3.1210   -0.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6738   -3.1378   -0.4270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811   -2.8337    0.9477 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325    1.1997   -0.2526 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0133   -0.3012    0.0280 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6353    1.7996    0.2908 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7185   -0.9963   -0.3741 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4225    0.9690   -0.1295 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6846   -2.4009    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9211    0.8898    0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018    0.8160   -1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441    0.3355    1.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6177    0.1816   -1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8599   -0.2991    1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3467   -0.3762   -0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6469   -1.0542   -0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0263    1.4073   -1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402   -0.4705    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6809    1.8833    1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5619   -1.0230   -1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2943    1.0371   -1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    1.4187    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8980   -0.7166   -1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619    3.6301    0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8575    1.2601   -1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2683    0.3928    2.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696   -4.0640   -0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9895    0.1331   -2.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4193   -0.7282    1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8246   -1.8667    0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4685   -0.3351   -0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6602   -1.4984   -1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 26  1  0  0  0  0
  4  9  1  0  0  0  0
  4 27  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  6 13  1  0  0  0  0
  6 31  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02032

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]O[C@H]1[C@H](OC2=CC=C(C)C=C2)O[C@@H]([C@@H](O[H])[C@@H]1O[H])C(=O)O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C13H16O7/c1-6-2-4-7(5-3-6)19-13-10(16)8(14)9(15)11(20-13)12(17)18/h2-5,8-11,13-16H,1H3,(H,17,18)/t8-,9-,10+,11-,13+/m0/s1

> <INCHI_KEY>
JPAUCQAJHLSMQW-XPORZQOISA-N

> <FORMULA>
C13H16O7

> <MOLECULAR_WEIGHT>
284.2619

> <EXACT_MASS>
284.089602866

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
27.437295704220595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methylphenoxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
0.23530832833333412

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.216821421434362

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2973006426730334

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826761377044

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
65.09190000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methylphenoxy)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$