Mrv1909 02202021102D          

 19 20  0  0  0  0            999 V2000
   -1.0676   -0.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536   -1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7817   -1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570   -0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536   -1.8538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4990   -0.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7817   -1.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7817    0.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4990    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745    0.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2132    0.6212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676    1.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991    0.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818    1.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991    1.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132    1.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
  9 11  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03285

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB03285

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01707

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Isoliquiritigenin

> <SYNONYMS>
(E)-1-(2,4-Dihydroxy-phenyl)-3-(4-hydroxy-phenyl)-propenone; (E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-2-propene-1-one; 2',4,4'-Trihydroxychalcone; 4,2',4'-Trihydroxychalcone; trans-2',4,4'-trihydroxychalcone

$$$$