69362
  -OEChem-05201911173D

 18 17  0     0  0  0  0  0  0999 V2000
   -1.1540    1.3791   -0.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2520   -1.0412   -0.0529 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725    1.1790   -0.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868   -0.0322   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517   -0.3379    0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3489   -0.4453    0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447   -0.7351   -1.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582    0.0334    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220    0.2134    1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787   -1.4042    1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502   -0.1709    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3721   -1.5237    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138    0.0755    1.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056   -0.3781   -1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9502   -0.5150   -1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602   -1.8209   -1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1911    1.8151    0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959   -0.7867   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15344

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)

> <INCHI_KEY>
AXFYFNCPONWUHW-UHFFFAOYSA-N

> <FORMULA>
C5H10O3

> <MOLECULAR_WEIGHT>
118.1311

> <EXACT_MASS>
118.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
11.74803117886822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-3-methylbutanoic acid

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-0.10642933099999986

> <ALOGPS_LOGS>
0.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.417396678218887

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.554638714853443

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7419355220135504

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
28.1023

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$