445905
  -OEChem-10051720023D

 22 22  0     1  0  0  0  0  0999 V2000
    2.2959    1.8861    0.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1201    0.2530   -1.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1774   -0.8368   -0.2636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0822   -0.2084    1.6178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2808    0.2920   -0.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0226    1.1251    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4939    0.8616   -0.1694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8800    0.0162   -0.3912 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9540   -0.4918    0.3883 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3164   -1.3630   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9516   -1.5886    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2158    0.0546    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759    1.2338    1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2658    2.0997   -0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6508    0.9122   -1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1759   -0.4080    1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675   -2.2174   -0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801   -2.6139    0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5995   -0.5097   -2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236    1.6875    0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4984   -1.6670    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9447   -0.1867    2.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 20  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  5 12  2  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
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02801

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O5/c8-4-1-2-7(12,6(10)11)3-5(4)9/h1-2,4-5,8-9,12H,3H2,(H,10,11)/t4-,5-,7+/m1/s1

> <INCHI_KEY>
VTEDVYGIJPLVFF-XAHCXIQSSA-N

> <FORMULA>
C7H10O5

> <MOLECULAR_WEIGHT>
174.1513

> <EXACT_MASS>
174.05282343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996941251843137

> <JCHEM_AVERAGE_POLARIZABILITY>
15.800078607601993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4R,5R)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid

> <ALOGPS_LOGP>
-1.68

> <JCHEM_LOGP>
-1.5976989563333335

> <ALOGPS_LOGS>
0.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.209677398987791

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4867504905676534

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2253384612143887

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
39.1959

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$