449526
  -OEChem-10051719533D

 29 29  0     1  0  0  0  0  0999 V2000
    3.7336   -0.0720    0.1444 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266    1.3903   -0.2106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5050   -1.1585   -1.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229   -2.4619    0.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2368   -0.1971    0.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1836    2.2632   -0.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583   -0.1816    0.5032 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0900    1.4754    0.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427   -0.1437   -1.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6106   -1.0797    0.8285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000   -0.9885    0.0259 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0471   -1.2010    0.4719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1485    0.4301    0.3898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9548   -0.0940   -0.0634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3720    1.2851    0.2533 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2621    0.7337   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0432   -1.7495    0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0948   -1.2245    1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767    0.5518    1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1156   -0.2172   -1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125    1.4881    1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5343    1.7580    0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252    0.6692   -1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9521   -0.4093   -1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479   -2.5480    0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7842    0.5306    0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0780    3.0944    0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0215    1.7724    0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6034   -0.1888   -1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5 14  1  0  0  0  0
  5 26  1  0  0  0  0
  6 15  1  0  0  0  0
  6 27  1  0  0  0  0
  7 16  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02312

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1

> <INCHI_KEY>
NBSCHQHZLSJFNQ-FPRJBGLDSA-N

> <FORMULA>
C6H13O9P

> <MOLECULAR_WEIGHT>
260.1358

> <EXACT_MASS>
260.029718526

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9186124494649195

> <JCHEM_AVERAGE_POLARIZABILITY>
20.976583493010068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.06

> <JCHEM_LOGP>
-3.056105249333333

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.248752256962443

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2229363277511232

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6493569608609406

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
46.796299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$