27304
  -OEChem-06291811273D

 16 15  0     0  0  0  0  0  0999 V2000
   -1.5616    0.1407   -0.0680 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6351    0.0979    0.0619 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198   -1.8604    0.0575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6605   -0.7992    0.6542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924    1.5428    0.7246 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5372    0.2723   -1.5415 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    1.6202    0.6038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6812    0.2382   -1.5595 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7797   -0.7393    0.5489 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060   -0.5131    0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0260   -0.5426    1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725   -2.2984    0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6110   -0.6519    0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4659    2.1190    0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3288    0.5745   -2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    2.1695    0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  2  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14159

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/CH6O7P2/c2-1(9(3,4)5)10(6,7)8/h1-2H,(H2,3,4,5)(H2,6,7,8)

> <INCHI_KEY>
HJZKOAYDRQLPME-UHFFFAOYSA-N

> <FORMULA>
CH6O7P2

> <MOLECULAR_WEIGHT>
192.0

> <EXACT_MASS>
191.958876529

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
12.207006412194236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[hydroxy(phosphono)methyl]phosphonic acid

> <ALOGPS_LOGP>
-1.06

> <JCHEM_LOGP>
-1.979410278666666

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.5095292388428865

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7481101897627971

> <JCHEM_PKA_STRONGEST_BASIC>
-5.033651536069862

> <JCHEM_POLAR_SURFACE_AREA>
135.29

> <JCHEM_REFRACTIVITY>
29.7229

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
HMDP

> <JCHEM_VEBER_RULE>
0

$$$$