444792
  -OEChem-02232018223D

 26 26  0     1  0  0  0  0  0999 V2000
   -0.8377    1.3467   -0.5596 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -0.3184    0.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954   -2.4554    0.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6574   -1.4302   -0.9608 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8524    1.8078    1.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472   -1.0858    0.6188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3406   -0.8760    0.3184 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0108   -0.2163   -0.2948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6868    0.6191    0.3413 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5535    1.2448   -0.2438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1281    0.8886   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175    0.4749   -0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550   -0.8585    1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9507   -1.4175    1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196   -0.6022   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5475    1.0162    1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733    1.8542   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8341    0.3447    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3481    1.9594   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3021    0.6098   -1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0760   -2.9833    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949   -2.3663   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8409    1.1149    1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2446    0.1275   -0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891    1.5258   -0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749    0.3643   -1.7780 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>
DB04515

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YLAMTMNJXPWCQN-CXNFULCWSA-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-CXNFULCWSA-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>
17.34243703032858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,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>
39.1309

> <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

$$$$