2526
  -OEChem-02112015313D

 19 18  0     0  0  0  0  0  0999 V2000
    1.6677    0.0554   -0.0293 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496   -0.6257   -0.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9643   -2.2175    0.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2211    1.9869    0.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550   -0.9563   -0.6689 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7970   -0.2156    1.5597 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8080    1.4920   -0.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9330   -0.0525    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256   -0.8677   -0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333    1.4010   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8725   -0.1237    1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944   -0.8708   -1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0677   -0.4949    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0257    1.4940   -1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336    2.0111    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1221   -2.5386   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2509    2.9055   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7060   -0.7193   -0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5437    0.1885    2.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01779

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCC(CO)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)

> <INCHI_KEY>
DHCLVCXQIBBOPH-UHFFFAOYSA-N

> <FORMULA>
C3H9O6P

> <MOLECULAR_WEIGHT>
172.0737

> <EXACT_MASS>
172.013674532

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.931790614644021

> <JCHEM_AVERAGE_POLARIZABILITY>
13.288127184427333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1,3-dihydroxypropan-2-yl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-1.84

> <JCHEM_LOGP>
-1.9625800539999998

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.165546869512347

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.134625237612609

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9891179827681142

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
31.389

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetraiodothyroacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$