6585
  -OEChem-07201812033D

  9  8  0     0  0  0  0  0  0999 V2000
    0.5920    0.8061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2837   -1.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8401    0.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7362    0.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4122   -0.1175   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8301    1.1995    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303    1.1997   -0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5402   -0.1566    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0083    0.1472    0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  9  1  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
  4  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14556

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)OO

> <INCHI_IDENTIFIER>
InChI=1S/C2H4O3/c1-2(3)5-4/h4H,1H3

> <INCHI_KEY>
KFSLWBXXFJQRDL-UHFFFAOYSA-N

> <FORMULA>
C2H4O3

> <MOLECULAR_WEIGHT>
76.0514

> <EXACT_MASS>
76.016043994

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
6.168990113204395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethaneperoxoic acid

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
-0.3043094513333333

> <ALOGPS_LOGS>
0.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.691986996263303

> <JCHEM_PKA_STRONGEST_BASIC>
-5.995324887834838

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
14.2807

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.66e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
peracetic acid

> <JCHEM_VEBER_RULE>
0

$$$$