Mrv1718006231818152D          

 20 21  0  0  0  0            999 V2000
   -2.1440    0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452   -0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -0.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4330    0.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7185    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -0.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227   -0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194    0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0035    0.8329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055   -1.6552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327   -1.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.8198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306    0.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460    0.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557    1.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1358    2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269    1.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197   -2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0
  5  6  1  0  0  0  0
  7 11  2  0  0  0  0
  3 12  1  0  0  0  0
  2  3  1  0  0  0  0
  1 13  1  0  0  0  0
  3  6  2  0  0  0  0
  1  2  2  0  0  0  0
 14 15  2  0  0  0  0
  5  4  2  0  0  0  0
 15 16  1  0  0  0  0
  4  1  1  0  0  0  0
 16 17  2  0  0  0  0
  5 10  1  0  0  0  0
 17 18  1  0  0  0  0
  6  7  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  9 14  1  0  0  0  0
  7  8  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14122

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(C(=O)\C=C\C2=CC=CC=C2)C(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O4/c1-20-15-10-12(17)9-14(19)16(15)13(18)8-7-11-5-3-2-4-6-11/h2-10,17,19H,1H3/b8-7+

> <INCHI_KEY>
NYSZJNUIVUBQMM-BQYQJAHWSA-N

> <FORMULA>
C16H14O4

> <MOLECULAR_WEIGHT>
270.284

> <EXACT_MASS>
270.089208931

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
28.417280883940748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenylprop-2-en-1-one

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
3.775523399999999

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.803988440452098

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.1982747861833225

> <JCHEM_PKA_STRONGEST_BASIC>
-4.895833443864896

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
77.30200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cardamomin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14122

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dihydroxymethoxychalcone

> <SYNONYMS>
(E)-1-(2,4-Dihydroxy-6-methoxyphenyl)-3-phenyl-2-propen-1-one; Alpinetin chalcone; Cardamomin; Cardamonin

> <PRODUCTS>
Isaknox White Symphony Multi Laser Spot

$$$$