446103
  -OEChem-02232018143D

 26 26  0     1  0  0  0  0  0999 V2000
   -1.2924   -1.2053    0.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871   -0.5722   -0.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737    2.1169    0.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2260    1.4271    1.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5170   -2.6157    0.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4548    0.9925   -0.4773 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0340    1.1888   -0.1898 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9713   -0.2975    0.1620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8116   -0.0687   -0.5917 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0715   -1.4808   -0.2050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2950    0.0344   -0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1835    0.4805    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6232    0.9628   -1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    2.0733   -0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0258   -0.1909    1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7102   -0.2454   -1.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1585   -1.7419   -1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7520    0.9022   -0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8202   -0.8669   -0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4606    0.1035    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9721    2.2015    0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466    0.6004    1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -2.3226    1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417    0.8696    1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1682    1.2609   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1931    0.0563   -0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 21  1  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03863

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CO[C@@H]1[C@@H](O)O[C@@H](C)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O5/c1-3-4(8)5(9)6(11-2)7(10)12-3/h3-10H,1-2H3/t3-,4+,5+,6-,7-/m0/s1

> <INCHI_KEY>
YLAMTMNJXPWCQN-XUVCUMPTSA-N

> <FORMULA>
C7H14O5

> <MOLECULAR_WEIGHT>
178.1831

> <EXACT_MASS>
178.084123558

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.826481231803151e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
17.397374002216992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5S,6S)-3-methoxy-6-methyloxane-2,4,5-triol

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-1.2425027476666664

> <ALOGPS_LOGS>
0.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.836801300230196

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.331138579425708

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612384333073441

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
39.130900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.23e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-vinyl-phenol

> <JCHEM_VEBER_RULE>
0

$$$$