442514
  -OEChem-07272210423D

 36 39  0     1  0  0  0  0  0999 V2000
    0.6818   -2.9731   -1.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472   -1.7376    0.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9213    2.4926   -0.6393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1462   -0.2709    1.4399 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8565    0.9200    1.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4887    2.3267    0.5622 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0908   -2.0856   -0.5221 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0722   -0.6397   -1.0975 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9590   -2.0666    0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604   -0.0913   -0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494   -0.8917    0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207   -2.5938   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1635    0.1254   -0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1275   -0.4490    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0561    1.0418   -0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0130   -0.5618    1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3755    1.4366   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2344    1.3781   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2315    0.2901    0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7079    0.5833    0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897    2.1682   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4121    1.5984    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305   -0.6723   -2.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5418   -2.9864    0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3727   -1.8791    1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8838   -2.7245   -1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812   -3.5881    0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6925    1.6513   -1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5821   -2.6594   -1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710   -1.1882    1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6723    1.9049   -1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216    3.1840   -1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4509    2.9180   -1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8381    0.3874    1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310    0.2615    2.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4475    3.2085    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 29  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 18  1  0  0  0  0
  3 33  1  0  0  0  0
  4 19  1  0  0  0  0
  4 34  1  0  0  0  0
  5 20  1  0  0  0  0
  5 35  1  0  0  0  0
  6 22  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
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 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 20  1  0  0  0  0
 16 30  1  0  0  0  0
 17 21  2  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16871

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12C3=CC(O)=C(O)C=C3C[C@@]1(O)COC1=C2C=CC(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2/t13-,16+/m0/s1

> <INCHI_KEY>
WZUVPPKBWHMQCE-XJKSGUPXSA-N

> <FORMULA>
C16H14O6

> <MOLECULAR_WEIGHT>
302.282

> <EXACT_MASS>
302.079038171

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00032477730194619347

> <JCHEM_AVERAGE_POLARIZABILITY>
29.620275143264458

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,10S)-8-oxatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-2(7),3,5,12,14,16-hexaene-5,6,10,14,15-pentol

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
1.4733008469999997

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.803180137708011

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.166513725707375

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4933525532403977

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
77.48270000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,10S)-8-oxatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-2(7),3,5,12,14,16-hexaene-5,6,10,14,15-pentol

> <JCHEM_VEBER_RULE>
0

$$$$