Untitled Document-1
  Mrv0541 02231219582D          

 22 23  0  0  0  0            999 V2000
   -2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  4  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 10 19  1  0  0  0  0
 14 19  2  0  0  0  0
 13 20  2  0  0  0  0
 10 21  2  0  0  0  0
 12 22  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004808

> <DATABASE_NAME>
bmdb

> <SMILES>
C\C(CCC(O)=O)=C\CC1=C(C)C(=O)C2=C(C=CC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18O4/c1-11(8-10-16(19)20)7-9-13-12(2)17(21)14-5-3-4-6-15(14)18(13)22/h3-7H,8-10H2,1-2H3,(H,19,20)/b11-7-

> <INCHI_KEY>
BCNIZSHMXASUGF-XFFZJAGNSA-N

> <FORMULA>
C18H18O4

> <MOLECULAR_WEIGHT>
298.3331

> <EXACT_MASS>
298.120509064

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.17674745321396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z)-4-methyl-6-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)hex-4-enoic acid

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
3.0694601043333334

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.025595699192459

> <JCHEM_PKA_STRONGEST_BASIC>
-7.2243434145753564

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
84.9664

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7c-aglycone

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004808

> <GENERIC_NAME>
7C-aglycone

> <SYNONYMS>
2-Methyl-3-(5'-carboxy-3'-methyl-2'-pentenyl)-1,4-naphthoquinone; 6-(1,4-dihydro-3-methyl-1,4-dioxo-2-naphthalenyl)-4-methyl- 4-Hexenoate; 6-(1,4-dihydro-3-methyl-1,4-dioxo-2-naphthalenyl)-4-methyl- 4-Hexenoic acid

$$$$