Mrv1652304072023402D          

 20 21  0  0  0  0            999 V2000
 9999.308910000.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0234 9999.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.308910001.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.738110000.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.880010001.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4511 9998.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.5988 9998.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.880010000.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.165610000.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1656 9999.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8800 9998.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5945 9999.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.594510000.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.883310000.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.168910000.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.454310000.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4543 9999.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1687 9998.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8833 9999.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.165610001.6500    0.0000 C   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
  2  4  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  1 13  1  0  0  0  0
  8  5  1  0  0  0  0
 10  6  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  4 16  1  0  0  0  0
 19  7  1  0  0  0  0
  5 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030824

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(O)=CC=C1C(=O)\C=C\C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O4/c1-20-16-10-13(18)7-8-14(16)15(19)9-4-11-2-5-12(17)6-3-11/h2-10,17-18H,1H3/b9-4+

> <INCHI_KEY>
PACBGANPVNHGNP-RUDMXATFSA-N

> <FORMULA>
C16H14O4

> <MOLECULAR_WEIGHT>
270.28

> <EXACT_MASS>
270.089208936

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
28.642672720828052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.1255233999999996

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.067578960400153

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.89416895889298

> <JCHEM_PKA_STRONGEST_BASIC>
-4.885442490286645

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
77.30199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-deoxysappanchalcone

> <JCHEM_VEBER_RULE>
0

> <NAME>
2'-Methylisoliquiritigenin

> <CAS>
51828-10-5

$$$$