Mrv0541 02231218282D          

 11 10  0  0  0  0            999 V2000
   12.8187  -15.7898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9622  -14.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9608  -14.9648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2477  -15.7898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6753  -13.7272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8187  -14.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1043  -14.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5333  -14.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3898  -14.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2477  -14.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6753  -14.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000345

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O5/c7-4(3-6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)

> <INCHI_KEY>
YVOMYDHIQVMMTA-UHFFFAOYSA-N

> <FORMULA>
C6H10O5

> <MOLECULAR_WEIGHT>
162.1406

> <EXACT_MASS>
162.05282343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
14.77758062589532

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxyhexanedioic acid

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-0.7401567043333332

> <ALOGPS_LOGS>
-0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.456438347376524

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6988469573165053

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8079016560382133

> <JCHEM_POLAR_SURFACE_AREA>
94.82999999999998

> <JCHEM_REFRACTIVITY>
34.2545

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxyadipic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000345

> <GENERIC_NAME>
3-Hydroxyadipic acid

> <SYNONYMS>
(3S)-3-hydroxyadipate; (3S)-3-hydroxyadipic acid; 3-Hydroxyadipate; 3-Hydroxyadipic acid; 3-Hydroxyhexanedioate; 3-Hydroxyhexanedioic acid

$$$$