668
  -OEChem-10051720333D

 17 16  0     0  0  0  0  0  0999 V2000
   -2.2396    0.0551    0.0022 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860    0.5196   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3365   -0.9491    1.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258   -0.9392   -1.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0899   -0.1120    0.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569    1.3752    0.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2347    1.1785   -0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175   -0.4735    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6956    0.1557    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8627   -0.8102   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243   -1.0887    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2239   -1.0966   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167   -1.4149   -0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8123   -1.4599    0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129   -1.3091    1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013   -1.2891   -1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1520    0.3568    0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04326

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCC(=O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)

> <INCHI_KEY>
GNGACRATGGDKBX-UHFFFAOYSA-N

> <FORMULA>
C3H7O6P

> <MOLECULAR_WEIGHT>
170.0578

> <EXACT_MASS>
169.998024468

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9233163864313185

> <JCHEM_AVERAGE_POLARIZABILITY>
12.641516377396067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-hydroxy-2-oxopropoxy)phosphonic acid

> <ALOGPS_LOGP>
-1.49

> <JCHEM_LOGP>
-1.6517823150000002

> <ALOGPS_LOGS>
-0.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.22037347258562

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1902795898513119

> <JCHEM_PKA_STRONGEST_BASIC>
-3.322746111264086

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
30.472099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$