12793
  -OEChem-02202016153D

 18 18  0     0  0  0  0  0  0999 V2000
    2.1369    0.0753   -0.0753 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291   -0.8789   -0.0806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334    0.7419    1.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3544   -0.9873    0.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330    1.0368   -1.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -0.4438   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7337    0.9231    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5074   -1.3649   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0549    1.3690    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286   -0.9191   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1022    0.4479    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465    1.6757    0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003   -2.4310   -0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687    2.4332    0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6442   -1.6363   -0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1309    0.7950    0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8113    1.4168    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2754   -0.6604   -0.0724 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  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03298

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OP(O)(=O)OC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)

> <INCHI_KEY>
CMPQUABWPXYYSH-UHFFFAOYSA-N

> <FORMULA>
C6H7O4P

> <MOLECULAR_WEIGHT>
174.0911

> <EXACT_MASS>
174.008195224

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.7823279438649502

> <JCHEM_AVERAGE_POLARIZABILITY>
14.192463011420504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phenoxyphosphonic acid

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
1.0158153486666668

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.745428145637477

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.788935246714089

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
38.9118

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2',4,4'-trihydroxychalcone

> <JCHEM_VEBER_RULE>
0

$$$$