Mrv2104 03072308402D          

 27 28  0  0  0  0            999 V2000
    7.2690   -1.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8401   -1.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9835   -1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1256   -1.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5545   -0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532   -2.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -1.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5545   -1.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9835   -0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2690    0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -2.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822   -1.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111   -1.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822   -2.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7288   -1.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5533   -1.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6980    0.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2690    0.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -3.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111   -2.4502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6967   -2.8627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2915   -2.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415   -0.8680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161   -0.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6966   -1.2127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8400   -2.4501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1256   -0.3877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  5  2  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  4  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 16  6  1  0  0  0  0
 16  7  1  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 13  2  0  0  0  0
 21 14  1  0  0  0  0
 22 15  2  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 12  1  0  0  0  0
 25 13  1  0  0  0  0
 26  2  1  0  0  0  0
 27  4  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000585

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]\C(=C(\[H])C1=CC(O)=C(O)C=C1)C(=O)OC1CC(O)(CC(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+

> <INCHI_KEY>
CWVRJTMFETXNAD-DUXPYHPUNA-N

> <FORMULA>
C16H18O9

> <MOLECULAR_WEIGHT>
354.311

> <EXACT_MASS>
354.09508216

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00020649261739994894

> <JCHEM_AVERAGE_POLARIZABILITY>
33.92029446068079

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
-0.26852975799999984

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.20854914523281

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3338531471838464

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2318239809154075

> <JCHEM_POLAR_SURFACE_AREA>
164.74999999999997

> <JCHEM_REFRACTIVITY>
83.23469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorogenic acid

> <JCHEM_VEBER_RULE>
0

$$$$