96
  -OEChem-04232016183D

 13 12  0     0  0  0  0  0  0999 V2000
   -1.2113   -1.2087    0.3375 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195    0.8243    0.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4091   -1.1537   -0.3217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.8018   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489   -0.0168    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602    0.7124   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919    0.0407   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    1.6090    0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0446    1.2302   -1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093    1.5141    0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512    1.1237   -1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3873    0.0183    0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564    0.3187    0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01762

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)

> <INCHI_KEY>
WDJHALXBUFZDSR-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>
-0.9989420716348688

> <JCHEM_AVERAGE_POLARIZABILITY>
9.179267520270244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-oxobutanoic acid

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-0.0014917456666668494

> <ALOGPS_LOGS>
0.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.56848833737453

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.02491706707046

> <JCHEM_PKA_STRONGEST_BASIC>
-7.473176600242657

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
22.5389

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(phenoxymethyl)-1,3-diazepan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$