5459784
  -OEChem-10051720273D

 24 23  0     1  0  0  0  0  0999 V2000
    1.3632    0.4463    1.7181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087   -2.0038   -1.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826    0.1825   -1.6999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3968   -1.7476    1.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1444   -0.8047    0.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154    0.5529   -1.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081    0.0871    0.6397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574    0.2086   -0.1695 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2289    0.7084    0.3219 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3596    1.0026    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361    2.2115    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576   -1.2704    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527   -0.0605   -0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7043    0.4871   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1846    0.3201   -1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602    0.9570    1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3045    2.0606    0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    2.5032   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8070    2.8047    0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716    2.4954    0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649   -0.5086    1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464   -2.9549   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058   -0.3085   -2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6897    0.2345   -1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3 13  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6 14  1  0  0  0  0
  6 24  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 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
M  END
> <DATABASE_ID>
DB04072

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t3-,7-/m1/s1

> <INCHI_KEY>
HHKPKXCSHMJWCF-WVBDSBKLSA-N

> <FORMULA>
C7H10O7

> <MOLECULAR_WEIGHT>
206.1501

> <EXACT_MASS>
206.042652674

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.9764472232817676

> <JCHEM_AVERAGE_POLARIZABILITY>
17.258105682756835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S)-1-hydroxy-1-methylpropane-1,2,3-tricarboxylic acid

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
-1.0135623636666664

> <ALOGPS_LOGS>
-0.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.805179537739236

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.166870337568587

> <JCHEM_PKA_STRONGEST_BASIC>
-4.066922204255973

> <JCHEM_POLAR_SURFACE_AREA>
132.13

> <JCHEM_REFRACTIVITY>
40.4294

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$