16850
  -OEChem-07041819303D

 37 41  0     0  0  0  0  0  0999 V2000
    0.0021    0.9599    1.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068   -2.4311   -0.5474 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091    3.0945    2.6090 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6979   -2.8198   -0.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7134   -2.7945   -0.2137 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.3357    0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043    1.5319   -0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571   -0.5027    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604   -0.4956    0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    2.6874    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1756   -1.8169   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1858   -1.8105   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057    2.3307    1.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050    1.6085   -1.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258    0.0142    0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    0.0284    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0115    3.9515   -0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287   -2.5918   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3432   -2.5793   -0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091    2.8732   -2.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6759   -0.7614    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6806   -0.7411    0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124    4.0369   -1.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5773   -2.0638   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890   -2.0445   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026    0.7137   -2.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6334    1.0314    0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284    1.0464    0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140    4.8472    0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445   -3.6098   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2716   -3.5985   -0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0097    2.9586   -3.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456   -0.3400    0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6450   -0.3081    0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0156    5.0109   -2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4434   -3.6943   -0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4846   -2.2660    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  4 24  1  0  0  0  0
  4 36  1  0  0  0  0
  5 25  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
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 14 20  1  0  0  0  0
 14 26  1  0  0  0  0
 15 21  2  0  0  0  0
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 16 28  1  0  0  0  0
 17 23  1  0  0  0  0
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 19 31  1  0  0  0  0
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 20 32  1  0  0  0  0
 21 24  1  0  0  0  0
 21 33  1  0  0  0  0
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 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00693

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=C2C(OC3=CC(O)=CC=C3C22OC(=O)C3=C2C=CC=C3)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H

> <INCHI_KEY>
GNBHRKFJIUUOQI-UHFFFAOYSA-N

> <FORMULA>
C20H12O5

> <MOLECULAR_WEIGHT>
332.3063

> <EXACT_MASS>
332.068473494

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
33.13670573386331

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
3.8803428233333337

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.321630268394356

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.719013046508111

> <JCHEM_PKA_STRONGEST_BASIC>
-3.735402715496353

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
91.22010000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluorescein

> <JCHEM_VEBER_RULE>
0

$$$$