448670
  -OEChem-10051719403D

 22 21  0     1  0  0  0  0  0999 V2000
   -0.2164   -1.4666    0.0058 P   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7870    1.0208    0.0007 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1118   -0.7575   -0.5873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602   -0.2581    0.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100   -2.2999    1.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901   -2.2836   -0.9880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5624    1.6960    1.2477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9765    0.3600   -0.8714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705    1.9373   -0.7549 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252    0.0405    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0945    0.5778   -0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0216    1.4335    0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902   -0.5718    1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330    0.8646    0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6544   -0.2577   -0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161    1.1628   -1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411    0.8559    1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    1.8068   -0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899    2.2956    0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7407   -3.1693    1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0197    2.5535    1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5225    0.9385   -1.4452 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 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01679

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H10O7P2/c1-2-3-9-12(7,8)10-11(4,5)6/h2-3H2,1H3,(H,7,8)(H2,4,5,6)

> <INCHI_KEY>
JCWMAIAFQQTSAX-UHFFFAOYSA-N

> <FORMULA>
C3H10O7P2

> <MOLECULAR_WEIGHT>
220.0548

> <EXACT_MASS>
219.990175698

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.429933228461086

> <JCHEM_AVERAGE_POLARIZABILITY>
16.021673419564245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
-0.1846112293333333

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.221279508905925

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.77936901112827

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
39.2797

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$