Mrv1909 02092016522D          

 20 21  0  0  0  0            999 V2000
   -1.0611   -0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486   -1.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850   -1.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0611    0.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637   -0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3448   -1.8533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975   -0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7887   -1.8645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850    0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486    0.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637    0.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975    0.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763    0.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137    0.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925    0.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763    1.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089    0.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850    1.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013    1.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137    1.8645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  9 12  2  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07810

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2

> <INCHI_KEY>
VGEREEWJJVICBM-UHFFFAOYSA-N

> <FORMULA>
C15H14O5

> <MOLECULAR_WEIGHT>
274.2687

> <EXACT_MASS>
274.084123558

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.10537406803930265

> <JCHEM_AVERAGE_POLARIZABILITY>
27.750957355225943

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
3.8955405326666663

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.29493786378175

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.958485348511623

> <JCHEM_PKA_STRONGEST_BASIC>
-4.608418822447718

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
73.70730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07810

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phloretin

> <SYNONYMS>
2',4,4',6'-Tetrahydroxy-Dihydrochalcone; 2',4,4',6'-Tetrahydroxydihydrochalcone; Dihydronaringenin; Phloretol

$$$$