Mrv2104 02272314372D          

 23 23  0  0  0  0            999 V2000
   -0.7589    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4734    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4734   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7589   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6700    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525    0.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6063    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558    1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7589    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7589   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1878   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7589   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1878    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3313    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  1 13  1  0  0  0  0
 10 11  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002482

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)=CCC1=C(O)C(C\C=C(/C)CO)=CC(\C=C\C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O4/c1-13(2)4-7-16-10-15(6-9-18(21)22)11-17(19(16)23)8-5-14(3)12-20/h4-6,9-11,20,23H,7-8,12H2,1-3H3,(H,21,22)/b9-6+,14-5+

> <INCHI_KEY>
HEFPIIHDRLNTDN-JBFPSKHUSA-N

> <FORMULA>
C19H24O4

> <MOLECULAR_WEIGHT>
316.397

> <EXACT_MASS>
316.167459253

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0070059921761163

> <JCHEM_AVERAGE_POLARIZABILITY>
35.50487064250771

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-{4-hydroxy-3-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-5-(3-methylbut-2-en-1-yl)phenyl}prop-2-enoic acid

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
4.008883780333334

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.118383186920058

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.74106636967165

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7258007175741605

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
95.30109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
capillartemisin A

> <JCHEM_VEBER_RULE>
0

$$$$