641785
  -OEChem-06231818153D

 34 35  0     0  0  0  0  0  0999 V2000
    1.8772   -2.1048    0.6933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6578    2.1812   -1.4557 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3475    1.0914    1.3532 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597   -0.8707   -2.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574    0.0352   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983   -0.8713    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880    1.2862   -0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4673   -0.3440   -1.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6118   -0.5144    1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014    1.6431   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1634    0.7430    0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7818   -0.0324   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2719   -0.0543   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889   -0.3267   -0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3426    0.1576    1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4314   -0.0044   -0.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5727    0.4195    1.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6615    0.2575   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7322    0.4694    1.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532   -3.1611   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1233   -1.2196    1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318    2.6229   -0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606    0.4536    0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0407   -0.7915   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701    0.1087    1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3961   -0.1656   -2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6291    0.5800    2.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5646    0.2965   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6902    0.6721    1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483    1.7954   -1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855   -4.0542    0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3204   -3.3796   -0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266   -2.9109   -1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6640    0.3503    1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 20  1  0  0  0  0
  2  7  1  0  0  0  0
  2 30  1  0  0  0  0
  3 11  1  0  0  0  0
  3 34  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 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 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 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
 19 29  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14122

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$