Mrv1909 07152219212D          

 19 19  0  0  0  0            999 V2000
    0.0007   -1.0265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0007   -1.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7168   -0.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155   -0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -0.2015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186   -2.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197   -1.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0044   -2.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -1.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151    0.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363   -1.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379    0.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1557   -2.2533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457    1.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1557    0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7327    1.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7375    2.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103    1.4510    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  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16829

> <DATABASE_NAME>
drugbank

> <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-YKALOCIXSA-N

> <FORMULA>
C15H20O4

> <MOLECULAR_WEIGHT>
264.321

> <EXACT_MASS>
264.136159124

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.000286541530029136

> <JCHEM_AVERAGE_POLARIZABILITY>
27.94196723126541

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z,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_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.40351825809381

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.50447482543238

> <JCHEM_PKA_STRONGEST_BASIC>
-3.497654525149326

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
74.97639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
abscisic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16829

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Abscisic Acid

> <SYNONYMS>
Abscisin II; Acide abscisique

$$$$