Mrv1652304062013032D          

 12 12  0  0  0  0            999 V2000
   -3.0594    0.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8296   -0.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7865   -0.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9896   -1.0677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5403   -0.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5009   -1.2666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434   -0.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1278   -1.0903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5298    0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1132    1.2180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7330    0.4211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185    0.8336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096110

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]OC(=O)CC1([H])CCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O4/c7-5(8)3-4-1-2-6(9)10-4/h4H,1-3H2,(H,7,8)

> <INCHI_KEY>
BWEICTHJUIJQPH-UHFFFAOYSA-N

> <FORMULA>
C6H8O4

> <MOLECULAR_WEIGHT>
144.1253

> <EXACT_MASS>
144.042258744

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.138353684485134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(5-oxooxolan-2-yl)acetic acid

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-0.0756855796666666

> <ALOGPS_LOGS>
0.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.942735669163634

> <JCHEM_PKA_STRONGEST_BASIC>
-7.043676685152817

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
30.7623

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5-oxooxolan-2-yl)acetic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096110

> <GENERIC_NAME>
3-Hydroxyadipic acid 3,6-lactone

$$$$