5288545
  -OEChem-10051720353D

 27 27  0     0  0  0  0  0  0999 V2000
    2.1096   -2.1589    0.4069 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8463   -0.0311    0.0490 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344    2.5302   -0.2441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6949   -0.6159    1.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6586   -0.1320   -1.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2551    0.6160    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2509   -0.6754    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284   -0.8927    0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6164    1.6901   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    0.1813    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    1.4727   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6913    0.8427    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6460   -0.0918   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1166    0.1920    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2829   -2.9272   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3942   -1.5343    0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2264    2.6991   -0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055    1.8639    0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794   -1.1187   -0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3141    1.2475    0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2891    0.8249   -0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    3.3437   -0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9947   -2.4402   -1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233   -3.0706   -1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6803   -3.9066   -0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5030   -0.1654    1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4601    0.4061   -1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4 14  1  0  0  0  0
  4 26  1  0  0  0  0
  5 14  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04449

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(\C=C\C(O)O)=CC(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,9,11-14H,1H3/b3-2+

> <INCHI_KEY>
QQVLKPZAOPJJCB-NSCUHMNNSA-N

> <FORMULA>
C10H12O5

> <MOLECULAR_WEIGHT>
212.1993

> <EXACT_MASS>
212.068473494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.003492418216857761

> <JCHEM_AVERAGE_POLARIZABILITY>
21.074484532863153

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(1E)-3,3-dihydroxyprop-1-en-1-yl]-3-methoxybenzene-1,2-diol

> <ALOGPS_LOGP>
0.05

> <JCHEM_LOGP>
0.6867858713333335

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.130399355974285

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.456472070845658

> <JCHEM_PKA_STRONGEST_BASIC>
-3.899724045211299

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
54.647400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$