Untitled Document-1
  Mrv0541 02231219022D          

  9  9  0  0  0  0            999 V2000
   -0.2956    0.2541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2094   -0.5664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5976   -0.7379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0101   -0.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581    0.5896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101    0.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8225   -1.1184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9331   -1.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101    1.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  5  1  1  0  0  0  0
  1  6  1  6  0  0  0
  2  7  1  6  0  0  0
  3  8  1  1  0  0  0
  6  9  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000325

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC[C@@H]1OC[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O4/c6-1-4-5(8)3(7)2-9-4/h3-8H,1-2H2/t3-,4+,5+/m1/s1

> <INCHI_KEY>
KZVAAIRBJJYZOW-WISUUJSJSA-N

> <FORMULA>
C5H10O4

> <MOLECULAR_WEIGHT>
134.1305

> <EXACT_MASS>
134.057908808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
12.642579736391156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R)-2-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-1.98

> <JCHEM_LOGP>
-1.9379803343333328

> <ALOGPS_LOGS>
0.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.19729704162036

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.8843984428146

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9785040407905665

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
28.930999999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-deoxy-xylulose

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB01292

> <GENERIC_NAME>
1-Deoxy-D-xylulose

$$$$