5281607
  -OEChem-12101913453D

 29 31  0     0  0  0  0  0  0999 V2000
    0.2347   -0.8220    0.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7341    1.9557   -0.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041    2.9429   -0.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0926   -2.7696    0.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7171    0.6210   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1247   -0.6381    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0528    0.2944   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8525    1.8082   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962   -0.0164   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080    0.7486   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029    1.5571   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221   -1.7800    0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3118   -1.6570    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9032   -0.3954    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015    0.8918    0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631   -1.2202   -0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7650    0.5981    0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3265   -1.5141   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2275   -0.6049    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442    2.4272   -0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4639   -2.7639    0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9864   -0.2982    0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0795    1.8293    0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844   -1.9432   -0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4665    1.3035    0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871   -2.4498   -0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2890   -0.8339    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844    2.6733   -0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0272   -2.5008    0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 28  1  0  0  0  0
  3  8  2  0  0  0  0
  4 13  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15581

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H

> <INCHI_KEY>
RTIXKCRFFJGDFG-UHFFFAOYSA-N

> <FORMULA>
C15H10O4

> <MOLECULAR_WEIGHT>
254.2375

> <EXACT_MASS>
254.057908808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
25.727745149733636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-phenyl-4H-chromen-4-one

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.010254455333333

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.180444843531813

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.577777051084265

> <JCHEM_PKA_STRONGEST_BASIC>
-5.382203662884746

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
70.933

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
digoxigenin

> <JCHEM_VEBER_RULE>
0

$$$$