1112
  -OEChem-10051723583D

 13 12  0     0  0  0  0  0  0999 V2000
   -2.3144   -1.1245   -0.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605    1.1181    0.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6719   -0.7789    0.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0541   -0.4005    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8647    0.8148   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193   -0.0226    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118    0.3936   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275   -0.9784    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430   -1.0451   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780    1.4141   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7038    1.4539    0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468    1.2151   -0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2663   -0.8878   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01476

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)

> <INCHI_KEY>
UIUJIQZEACWQSV-UHFFFAOYSA-N

> <FORMULA>
C4H6O3

> <MOLECULAR_WEIGHT>
102.0886

> <EXACT_MASS>
102.031694058

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9986613208977438

> <JCHEM_AVERAGE_POLARIZABILITY>
9.263882313671203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-oxobutanoic acid

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-0.5570992196666666

> <ALOGPS_LOGS>
0.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.80895949400544

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.127258259273178

> <JCHEM_PKA_STRONGEST_BASIC>
-6.956114389966538

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
22.611600000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$