5280445
  -OEChem-12101913533D

 31 33  0     0  0  0  0  0  0999 V2000
   -0.2476    0.6707   -0.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4428   -1.7292    0.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1088   -2.9245    0.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3876    2.9868   -0.3183 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517    2.1826    0.8060 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    0.1621   -0.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175   -0.5858    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6176    0.6095   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -0.5085    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9345   -0.3294   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600   -1.8398    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884   -1.7204    0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7139   -0.5884    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3122    1.8125   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158    0.8539    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7071    1.8143   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4062    0.6165   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454   -1.3423   -0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994    1.0230    0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1289   -1.1731   -0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7059    0.0095   -0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747   -2.6391    0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7701    2.7469   -0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    1.6535    0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4935    0.6166   -0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332   -2.2689   -0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454   -1.9687   -1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8582   -2.4983    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3420    2.8036   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4164    2.1272    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4514   -0.6393   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 28  1  0  0  0  0
  3 11  2  0  0  0  0
  4 16  1  0  0  0  0
  4 29  1  0  0  0  0
  5 19  1  0  0  0  0
  5 30  1  0  0  0  0
  6 21  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 19  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 17 25  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15584

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H

> <INCHI_KEY>
IQPNAANSBPBGFQ-UHFFFAOYSA-N

> <FORMULA>
C15H10O6

> <MOLECULAR_WEIGHT>
286.2363

> <EXACT_MASS>
286.047738052

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
27.727516971367624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
2.4031238119999996

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.069737474065183

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.574503414493813

> <JCHEM_PKA_STRONGEST_BASIC>
-5.38235824096273

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
74.8948

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
digoxigenin

> <JCHEM_VEBER_RULE>
0

$$$$