53951284
  -OEChem-10261720113D

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    4.7075   -1.9421    0.7960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5872   -3.9266    0.1231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1485   -2.2227    1.5578 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0048    0.1170   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    1.4645    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406    0.3532   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1033   -0.7336   -0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2814    1.7152    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0366    2.3416    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3970   -0.2344   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814   -0.2617   -0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023    1.9690    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5957    1.1143    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4529    2.4680    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -1.7187   -0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7540    0.4857   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8972   -2.1812   -0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5885   -1.1241   -0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6894    1.8480   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4412   -2.6118    0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6762    3.0161    0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4300   -4.5059    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET01775

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C2OC3=C(CC(O)=O)C=CC=C3C(=O)C2=CC=C1CO

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O5/c1-9-11(8-18)5-6-13-15(21)12-4-2-3-10(7-14(19)20)17(12)22-16(9)13/h2-6,18H,7-8H2,1H3,(H,19,20)

> <INCHI_KEY>
JEPCGWROBIUIMK-UHFFFAOYSA-N

> <FORMULA>
C17H14O5

> <MOLECULAR_WEIGHT>
298.294

> <EXACT_MASS>
298.084123551

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
30.285240891409423

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[6-(hydroxymethyl)-5-methyl-9-oxo-9H-xanthen-4-yl]acetic acid

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.3434601316666663

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.818999935051671

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4097290645940763

> <JCHEM_PKA_STRONGEST_BASIC>
-2.878011670305839

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
79.98100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[6-(hydroxymethyl)-5-methyl-9-oxoxanthen-4-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$