Mrv2104 02272309582D          

 22 22  0  0  0  0            999 V2000
   -0.1450   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8595   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8595   -1.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450   -2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694   -1.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2838   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375   -0.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7912   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449   -0.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7912    0.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2885   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0029   -0.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7174   -1.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0029    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450    0.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450   -3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8595   -3.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8595   -4.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740   -4.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450   -4.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  1 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 22  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002647

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)=CCC1=CC(\C=C\C(O)=O)=CC(CC=C(C)C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O3/c1-13(2)5-8-16-11-15(7-10-18(20)21)12-17(19(16)22)9-6-14(3)4/h5-7,10-12,22H,8-9H2,1-4H3,(H,20,21)/b10-7+

> <INCHI_KEY>
KABCFARPAMSXCC-JXMROGBWSA-N

> <FORMULA>
C19H24O3

> <MOLECULAR_WEIGHT>
300.398

> <EXACT_MASS>
300.172544633

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00018149092345465546

> <JCHEM_AVERAGE_POLARIZABILITY>
34.51880662631494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
5.289654937

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.11839832224279

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7410680842046586

> <JCHEM_PKA_STRONGEST_BASIC>
-6.058100762250739

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
93.52639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
artepillin C

> <JCHEM_VEBER_RULE>
0

$$$$