Mrv0541 02241211482D          

 19 19  0  0  0  0            999 V2000
   -2.4984    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1970    1.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3714    1.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140   -1.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556   -0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997    1.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140   -0.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032844

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,12,16,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+

> <INCHI_KEY>
MWGXQVSTMXPXIW-WEYXYWBQSA-N

> <FORMULA>
C15H22O4

> <MOLECULAR_WEIGHT>
266.3328

> <EXACT_MASS>
266.151809192

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.938158183849954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E)-5-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
1.6819370053333333

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.433634168318516

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.781546147657975

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8636632105539386

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
75.87379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E)-5-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
4'-Dihydroabscisic acid

> <CAS>
84026-26-6

$$$$