Mrv1652309042000382D          

 19 19  0  0  0  0            999 V2000
   -2.5001    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -1.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    0.0006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7853    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1984    1.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722    1.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160   -1.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561   -1.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160    0.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    1.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015    1.2388    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  2  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  1  0  0  0
  5 17  1  6  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  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 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB013776

> <DATABASE_NAME>
foodb

> <SMILES>
C\C(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C/C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1

> <INCHI_KEY>
JLIDBLDQVAYHNE-IBPUIESWSA-N

> <FORMULA>
C15H20O4

> <MOLECULAR_WEIGHT>
264.3169

> <EXACT_MASS>
264.136159128

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
28.323680500298323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
2.0932754933333335

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.403514092027617

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.738149522274699

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4976545251493256

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
74.9764

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-(+)-abscisic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB013776

> <GENERIC_NAME>
(S)-Abscisic acid

$$$$