Mrv0541 02241222092D          

 10 10  0  0  1  0            999 V2000
    4.7008  -11.9845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9658  -12.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3754  -11.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988  -12.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4943  -13.4405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0432  -11.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875  -13.4370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6249  -11.4062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174  -11.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3059  -12.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  2  0  0  0  0
  4  6  1  0  0  0  0
  1  9  1  1  0  0  0
  1  2  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00192

> <DATABASE_NAME>
YMDB

> <SMILES>
OC[C@H]1OC(=O)C(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C5H6O5/c6-1-2-3(7)4(8)5(9)10-2/h2,6-8H,1H2/t2-/m1/s1

> <INCHI_KEY>
ZZZCUOFIHGPKAK-UWTATZPHSA-N

> <FORMULA>
C5H6O5

> <MOLECULAR_WEIGHT>
146.0981

> <EXACT_MASS>
146.021523302

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
12.156867187605773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R)-3,4-dihydroxy-5-(hydroxymethyl)-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
-1.46

> <JCHEM_LOGP>
-1.2832239336666666

> <ALOGPS_LOGS>
0.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.216438546152538

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.429998328105595

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0087905384401648

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
31.069599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.92e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-3,4-dihydroxy-5-(hydroxymethyl)-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00192

> <GENERIC_NAME>
dehydro-D-arabinono-1,4-lactone

> <SYNONYMS>
(5R)-3,4-Dihydroxy-5-(hydroxymethyl)furan-2(5H)-one

$$$$