5585
  -OEChem-10051721283D

 29 31  0     0  0  0  0  0  0999 V2000
   -2.8607   -0.9241    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435   -1.3797    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2254   -1.5255   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796    0.8216    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554    0.9189    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757   -0.4707    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353   -1.2660    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820   -0.5735    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086    1.5777    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181    1.4325    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9163    1.3247   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6650    0.1708   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4929   -2.7550    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982    0.6387   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3595    2.9271    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154   -0.8305   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1117   -0.0869   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916    2.6635   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001    2.3354   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235   -3.1240    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.1545   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026   -3.1557    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2996    1.0586   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8952    3.3618    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8946    3.3622   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4102    3.2385    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3997   -0.6587   -0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6800    0.8485   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4011   -0.6589    0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 17  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04571

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC2=CC3=C(OC(=O)C=C3C)C(C)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3

> <INCHI_KEY>
FMHHVULEAZTJMA-UHFFFAOYSA-N

> <FORMULA>
C14H12O3

> <MOLECULAR_WEIGHT>
228.2433

> <EXACT_MASS>
228.07864425

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.5284899913271375e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
24.767571325494444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5,9-trimethyl-7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
2.9548603333333343

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8157056433788785

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
64.8626

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$