688859
  -OEChem-10051720353D

 30 32  0     1  0  0  0  0  0999 V2000
    0.4822   -0.8629   -0.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3216    2.8015   -0.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7719   -0.4453   -0.2502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1917    0.2758    0.4019 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2773    1.5696   -0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6834    0.0827    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645    1.7113   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5317    0.4502   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8476   -0.7669   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5073   -0.0262    1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2321    0.0145   -1.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9261    0.4722    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632   -1.9646   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8814   -0.2033    1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6064   -0.1627   -1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6351   -0.7295    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559   -1.9448   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4310   -0.2717   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0401    0.3061    1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235    2.4330    0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0972    1.5811   -1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944    0.0251    2.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6054    0.0855   -1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4747    1.4082    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437   -2.9165   -0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5188   -0.2876    2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0219   -0.2169   -2.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -0.7188    0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5127   -2.8775   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9776   -0.4698   -1.2006 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
  2  7  2  0  0  0  0
  3 18  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04429

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=C(C=C1)[C@@H]1CC(=O)C2=CC=CC=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-8,15-16H,9H2/t15-/m0/s1

> <INCHI_KEY>
ZLHVIYHWWQYJID-HNNXBMFYSA-N

> <FORMULA>
C15H12O3

> <MOLECULAR_WEIGHT>
240.254

> <EXACT_MASS>
240.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.003364105622936402

> <JCHEM_AVERAGE_POLARIZABILITY>
25.374951904090416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
2.792238693666666

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.675367718440553

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.471667174948493

> <JCHEM_PKA_STRONGEST_BASIC>
-4.927502309607209

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
67.32800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$