1662
  -OEChem-09231818303D

 21 20  0     0  0  0  0  0  0999 V2000
    0.0587    1.0808   -1.2528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946   -0.8157    0.7273 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931   -1.4077    0.7761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1226   -0.8149   -1.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532    0.0369   -0.9639 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    0.7824    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4782    0.7132    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232   -0.5555    0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812    1.9348    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2934   -0.3817   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1761   -0.5726   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865    1.6557    0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257    0.5635    1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2488   -1.3753   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6670   -0.7891    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069    2.0965    0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033    1.7501    1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516    2.8779    0.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3140    0.3260   -1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8368   -1.5112    0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353   -1.4499    0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04377

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(O)(CC(O)=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)

> <INCHI_KEY>
NPOAOTPXWNWTSH-UHFFFAOYSA-N

> <FORMULA>
C6H10O5

> <MOLECULAR_WEIGHT>
162.1406

> <EXACT_MASS>
162.05282343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.545141112043254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-3-methylpentanedioic acid

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
-0.7482412409999999

> <ALOGPS_LOGS>
0.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.435120601836896

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6777896096277964

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0082279564358467

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
34.1377

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
meglutol

> <JCHEM_VEBER_RULE>
0

$$$$