638278
  -OEChem-02202016103D

 31 32  0     0  0  0  0  0  0999 V2000
   -2.3962   -1.0144    2.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8810    1.6632    0.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0980   -2.3316   -0.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3971    1.3724    0.3798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468   -0.4080   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6873   -0.3988   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9439   -0.3794    0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739   -1.1432   -0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8992    0.2382   -1.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876   -1.0203   -0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962   -0.3949   -0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1390    0.3215    1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0941    0.9389   -1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7140    0.9807    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8139    0.9890   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -1.1917    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0608    1.5841   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0545   -0.5967    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1810    0.7913    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4222    0.2102   -2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4109   -2.0758   -0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1020    0.6468    0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6172    0.3505    2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5374    1.4503   -2.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9741    1.6446   -0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7284   -2.2751    0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474    2.6662   -0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9235   -1.2194    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889   -1.4866    1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1682    1.5862    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    2.3375    0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 29  1  0  0  0  0
  2 14  1  0  0  0  0
  2 30  1  0  0  0  0
  3  8  2  0  0  0  0
  4 19  1  0  0  0  0
  4 31  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  2  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03285

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=C(\C=C\C(=O)C2=C(O)C=C(O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+

> <INCHI_KEY>
DXDRHHKMWQZJHT-FPYGCLRLSA-N

> <FORMULA>
C15H12O4

> <MOLECULAR_WEIGHT>
256.2534

> <EXACT_MASS>
256.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.134342763540091e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
26.656339568424237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.6296293439999996

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.57367796967927

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.110975707646942

> <JCHEM_PKA_STRONGEST_BASIC>
-6.352946961329955

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
72.8197

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2',4,4'-trihydroxychalcone

> <JCHEM_VEBER_RULE>
0

$$$$