20833257
  -OEChem-10051722553D

 37 39  0     0  0  0  0  0  0999 V2000
    4.2925   -1.5379   -1.0939 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427    1.0754   -0.2080 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2154   -1.6398    1.8142 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4112   -0.0737   -0.4149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8613   -2.0438    0.6075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376   -2.4190    1.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5921    1.9118   -1.9153 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357    2.4316    0.7119 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4765   -1.2727   -2.4650 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7994   -1.8116   -1.6165 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7392   -2.6137   -0.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559    0.2756    0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0139   -0.5246    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5435    0.6598   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054    0.8375    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6839   -0.8842    1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809   -1.3711    0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3514   -0.8973    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0806    0.1123    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4092    1.4811   -1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    2.0946    1.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3691    0.6441    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7453    1.1124   -1.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2152   -0.0745   -0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5821    1.9012    0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069    2.6264    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8822   -0.8562   -0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0454    2.4063   -1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3920    2.6719    1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2565   -0.3633   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589    3.6066    1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2603   -2.4197    2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1734   -2.5347    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7908    3.3060    1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2276   -2.0389   -3.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0203   -2.6933   -1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 16  1  0  0  0  0
  3 32  1  0  0  0  0
  4 22  1  0  0  0  0
  5 18  1  0  0  0  0
  5 33  1  0  0  0  0
  6 17  2  0  0  0  0
  7 23  1  0  0  0  0
  7 34  1  0  0  0  0
  8 25  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
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 14 20  2  0  0  0  0
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 18 24  1  0  0  0  0
 19 22  1  0  0  0  0
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 20 28  1  0  0  0  0
 21 26  2  0  0  0  0
 21 29  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12937

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(OP(O)(O)=O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H11O10P/c16-7-4-9(18)12-11(5-7)24-15(14(20)13(12)19)6-1-2-8(17)10(3-6)25-26(21,22)23/h1-5,16-18,20H,(H2,21,22,23)

> <INCHI_KEY>
UWJBYNLLMAPJMM-UHFFFAOYSA-N

> <FORMULA>
C15H11O10P

> <MOLECULAR_WEIGHT>
382.217

> <EXACT_MASS>
382.008983552

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
33.049616367317796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]phosphonic acid

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
2.1524343183333334

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
6.252130935792731

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8717782930190676

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9737465878499423

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
87.73509999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$