11833
  -OEChem-10051721273D

 20 21  0     0  0  0  0  0  0999 V2000
   -0.8938   -1.4626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1747   -1.3016   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4480    0.5787   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7932    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.8140   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291    1.1467    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9690    0.7210    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4867   -1.6348   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7294    2.8641   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706    0.3369    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493   -1.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811   -0.7474    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8696    2.2245    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9059    1.2700    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3873   -2.7161   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093    3.2311   -0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2096    3.2315    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7278    3.3156   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8562    0.7939    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381   -1.6755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08785

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(=O)OC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O2/c1-7-6-10(11)12-9-5-3-2-4-8(7)9/h2-6H,1H3

> <INCHI_KEY>
PSGQCCSGKGJLRL-UHFFFAOYSA-N

> <FORMULA>
C10H8O2

> <MOLECULAR_WEIGHT>
160.1693

> <EXACT_MASS>
160.0524295

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.409255750839222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-2H-chromen-2-one

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
2.0827542203333334

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.950389882225585

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
45.830600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$