439162
  -OEChem-02132012413D

 19 18  0     1  0  0  0  0  0999 V2000
   -2.2333   -0.0311   -0.0588 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000   -0.4108   -0.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8606   -1.4308    0.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0690    0.1967   -0.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3559    1.5173   -0.5086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296    0.0500    1.5563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2624   -0.9531   -0.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6931   -0.1116   -0.3125 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3323    0.4192    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8261    0.7543    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7485   -0.2045   -1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1936    1.4415   -0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588    0.4179    1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8280    0.7905    1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7618    1.7755   -0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090   -1.3774    1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1102   -0.7117    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2296    1.9598   -0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0803    0.1800    2.0269 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  9  1  0  0  0  0
  3  8  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>
DB02515

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@@H](O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1

> <INCHI_KEY>
AWUCVROLDVIAJX-GSVOUGTGSA-N

> <FORMULA>
C3H9O6P

> <MOLECULAR_WEIGHT>
172.0737

> <EXACT_MASS>
172.013674532

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8541039603400147

> <JCHEM_AVERAGE_POLARIZABILITY>
13.581834516868902

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2,3-dihydroxypropoxy]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>
6.533552281214719

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5077547010974535

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968964717967575

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
31.389

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-3-phenyllactic acid

> <JCHEM_VEBER_RULE>
0

$$$$