Mrv0541 02231218292D          

 10  9  0  0  1  0            999 V2000
   16.0622  -12.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2056  -13.6786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9188  -13.6786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6333  -12.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0622  -13.2661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7767  -13.6786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3478  -13.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4912  -13.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6333  -13.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7767  -14.5036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0000366

> <DATABASE_NAME>
bmdb

> <SMILES>
OC[C@@H](O)[C@@H](O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O5/c6-2-4(8)3(7)1-5(9)10/h3-4,6-8H,1-2H2,(H,9,10)/t3-,4+/m0/s1

> <INCHI_KEY>
VBUWJOHKCBQXNU-IUYQGCFVSA-N

> <FORMULA>
C5H10O5

> <MOLECULAR_WEIGHT>
150.1299

> <EXACT_MASS>
150.05282343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
13.513982483742229

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4R)-3,4,5-trihydroxypentanoic acid

> <ALOGPS_LOGP>
-2.02

> <JCHEM_LOGP>
-2.064250908

> <ALOGPS_LOGS>
0.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.34947609043477

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.025609446634988

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9724107456054023

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
30.970299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R)-3,4,5-trihydroxypentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000366

> <GENERIC_NAME>
2-Deoxyribonic acid

> <SYNONYMS>
2-deoxy-D-ribonate; 2-deoxy-D-ribonic acid; 2-Deoxyribonate

$$$$