Mrv0541 02231218282D          

 12 11  0  0  1  0            999 V2000
   12.8666  -15.9815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5812  -13.9189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4378  -15.9815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0100  -14.7440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0087  -15.1565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7232  -13.9189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8666  -15.1565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1522  -14.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5812  -14.7440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4378  -15.1565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2956  -15.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7232  -14.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  9  2  1  6  0  0  0
 10  3  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 12  2  0  0  0  0
  7  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
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03303

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4-,5+/m0/s1

> <INCHI_KEY>
YGMNHEPVTNXLLS-VAYJURFESA-N

> <FORMULA>
C6H12O6

> <MOLECULAR_WEIGHT>
180.1559

> <EXACT_MASS>
180.063388116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996282768141921

> <JCHEM_AVERAGE_POLARIZABILITY>
16.381679693405605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5R)-2,4,5,6-tetrahydroxyhexanoic acid

> <ALOGPS_LOGP>
-2.46

> <JCHEM_LOGP>
-2.719449629666667

> <ALOGPS_LOGS>
0.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.269276438065713

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5711021403725516

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9720910002599323

> <JCHEM_POLAR_SURFACE_AREA>
118.22

> <JCHEM_REFRACTIVITY>
37.17390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03303

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02959

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-deoxy-D-arabino-hexonic acid

> <SYNONYMS>
3-Deoxy-arabino-hexonic acid; D-2-keto-3-deoxygluconate

$$$$