448674
  -OEChem-10051719423D

 19 18  0     1  0  0  0  0  0999 V2000
    0.6280   -1.1889   -0.0331 P   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7441    0.5504    0.0090 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6222   -0.0049   -0.5109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6212   -0.4208    0.6474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812   -1.8630    1.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2404   -2.1581   -1.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7532    0.8065    1.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5796   -0.4337   -0.9635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035    1.7888   -0.6427 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    0.9720    0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9714    1.9515   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1955    1.4977    0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992    0.4816    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3307    2.7191    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337    1.4329   -0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459    2.4392   -1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1051   -2.5037    1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4885    1.4461    1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2810   -0.0540   -1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  5 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01798

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCO[P@](O)(=O)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H8O7P2/c1-2-8-11(6,7)9-10(3,4)5/h2H2,1H3,(H,6,7)(H2,3,4,5)

> <INCHI_KEY>
OJDJHGIXNZPZFD-UHFFFAOYSA-N

> <FORMULA>
C2H8O7P2

> <MOLECULAR_WEIGHT>
206.0282

> <EXACT_MASS>
205.974525634

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.429924154946529

> <JCHEM_AVERAGE_POLARIZABILITY>
14.346454790294278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[ethoxy(hydroxy)phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.30

> <JCHEM_LOGP>
-0.7071336243333333

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.222357322439834

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7801089769518073

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
34.755700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$