449304
  -OEChem-10051720093D

 22 21  0     1  0  0  0  0  0999 V2000
    2.8675    0.2823   -0.0083 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321   -0.4467   -0.5607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5465   -2.3293   -0.4875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667   -0.9471    1.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8510    1.1538   -1.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8649   -0.0583    1.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.8485   -0.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8393    1.5495    0.8330 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1305   -0.0699   -0.7385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8484   -0.9370   -0.5723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2349   -0.6628    0.0246 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2967   -0.1664    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6725    0.7833   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8671   -0.6980   -1.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9940   -1.3222   -0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878   -0.4544    1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1046    0.9095    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3257   -2.4661   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0711   -0.8926    1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1268    2.0920   -1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272    0.2260    2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1530    2.5193    0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  2  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03108

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3-/m1/s1

> <INCHI_KEY>
ZCZXOHUILRHRQJ-PWNYCUMCSA-N

> <FORMULA>
C4H9O8P

> <MOLECULAR_WEIGHT>
216.0832

> <EXACT_MASS>
216.003503776

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.8555035956879613

> <JCHEM_AVERAGE_POLARIZABILITY>
15.983749664120097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2,3-dihydroxy-4-(phosphonooxy)butanoic acid

> <ALOGPS_LOGP>
-2.33

> <JCHEM_LOGP>
-2.2726404579999997

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.469281509972466

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.466216982657708

> <JCHEM_PKA_STRONGEST_BASIC>
-3.615101449431472

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
37.2189

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$