Mrv0541 02231220302D          

 26 27  0  0  0  0            999 V2000
   14.6737  -10.1928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6749   -3.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1039   -4.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8169  -11.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9592  -11.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5316   -7.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8169   -8.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5316   -6.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8169   -8.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2460   -6.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1026   -9.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2460   -5.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1026  -10.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9604   -5.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3882  -10.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9604   -4.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6749   -5.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3882  -11.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6749   -4.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3894   -5.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3894   -4.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1026  -11.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6737  -11.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1026  -12.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6737  -12.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3882  -13.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 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
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0005798

> <DATABASE_NAME>
bmdb

> <SMILES>
OC1=CC=CC(O)=C1C(=O)CCCCCCCCC1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O5/c22-16-13-12-15(14-20(16)26)8-5-3-1-2-4-6-9-17(23)21-18(24)10-7-11-19(21)25/h7,10-14,22,24-26H,1-6,8-9H2

> <INCHI_KEY>
HCOZRFYGIFMIEX-UHFFFAOYSA-N

> <FORMULA>
C21H26O5

> <MOLECULAR_WEIGHT>
358.4281

> <EXACT_MASS>
358.178023942

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.199421259523504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2,6-dihydroxyphenyl)-9-(3,4-dihydroxyphenyl)nonan-1-one

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
6.562952522666666

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.092482962498897

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.384692994873733

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8962175388258204

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
101.3133

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
malabaricone C

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005798

> <GENERIC_NAME>
Malabaricone C

> <SYNONYMS>
Malabaricone c

$$$$