152990
  -OEChem-10051720133D

 24 23  0     1  0  0  0  0  0999 V2000
    0.9092   -1.5736    0.9378 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0362    1.4476   -0.7951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7443   -1.2126   -1.2173 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5224    0.4500    0.1032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0856    0.9379    1.3379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8245    0.4306   -0.7470 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -0.5103   -0.0113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4490    0.2896    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1054    0.3761    0.1470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7353   -0.5381    0.0307 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3986   -0.4030   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9904    0.3058    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612   -0.9589   -1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444    0.7715    1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765    1.0936   -0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1324    0.8209    1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776   -1.3021    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886   -1.2461    0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4418   -0.7747   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917   -1.1782    1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8384    1.9857   -0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025   -1.8217   -1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3176   -0.0846   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8946    1.4897    1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  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
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03303

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YGMNHEPVTNXLLS-VAYJURFESA-N/SDF?record_type=3d

> <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

$$$$