6590
  -OEChem-10051719573D

 14 13  0     0  0  0  0  0  0999 V2000
   -1.6001   -0.7941    0.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1210    1.0244   -0.7167 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834   -0.2161    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773   -1.1782   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5123    1.0624    0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520    0.1015   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875   -0.6859    1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074   -1.4409   -0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2803   -0.7398   -1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6935   -2.1038   -0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683    1.5751   -0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5337    0.8414    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693    1.7608    1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5355   -0.6079    0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02531

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)

> <INCHI_KEY>
KQNPFQTWMSNSAP-UHFFFAOYSA-N

> <FORMULA>
C4H8O2

> <MOLECULAR_WEIGHT>
88.1051

> <EXACT_MASS>
88.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9926937674385317

> <JCHEM_AVERAGE_POLARIZABILITY>
9.116588155592677

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpropanoic acid

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
1.020176411

> <ALOGPS_LOGS>
0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.866878196732949

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
21.845100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$