5459952
  -OEChem-10051720323D

 29 28  0     1  0  0  0  0  0999 V2000
    3.3053   -0.4439   -0.3569 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6993    2.3562    0.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043    2.0084    1.7771 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218    0.4477    0.0533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9640    0.7749   -2.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7216   -0.1672   -0.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3085   -2.3933    1.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577   -1.7852   -0.9867 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8663   -0.9394    1.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3122    0.2515   -1.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638    1.3207   -0.1793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0818    0.8798    1.1293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4297    0.2024   -0.9957 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0235   -0.1461    0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523   -0.5514   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1700   -1.8151    0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0201    1.8051   -0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243    0.4846    1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -0.5307   -1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   -0.4131    1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472   -1.0573    0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2293    3.0494    0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1765    2.3774    1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540   -2.5350   -0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414   -1.6051    1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5783    1.4821   -1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6211   -1.7760    1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2524   -2.4649   -1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7128   -1.4340    1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  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 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  1  0  0  0  0
  7 27  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 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04277

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6+/m1/s1

> <INCHI_KEY>
GSXOAOHZAIYLCY-PBXRRBTRSA-N

> <FORMULA>
C6H13O9P

> <MOLECULAR_WEIGHT>
260.1358

> <EXACT_MASS>
260.029718526

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8588566664088957

> <JCHEM_AVERAGE_POLARIZABILITY>
20.68626701743092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-3.3905979233333325

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.51678534340293

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4909754215696016

> <JCHEM_PKA_STRONGEST_BASIC>
-3.327632905757293

> <JCHEM_POLAR_SURFACE_AREA>
164.75

> <JCHEM_REFRACTIVITY>
48.4347

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$