6451212
  Mrv2104 06072104232D          

 25 26  0  0  1  0            999 V2000
    3.9345   -0.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845   -0.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1720   -0.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4721    1.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6471    3.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095   -0.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7595   -0.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1720    0.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9971    0.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4096    1.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2346    1.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9971    1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6471    1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4096    2.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2346    2.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 23  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000514

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1CC(CC(O)C1O)(OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O

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

> <INCHI_KEY>
GWTUHAXUUFROTF-DUXPYHPUSA-N

> <FORMULA>
C16H18O9

> <MOLECULAR_WEIGHT>
354.311

> <EXACT_MASS>
354.09508216

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.005992444417911

> <JCHEM_AVERAGE_POLARIZABILITY>
33.25671102261135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-0.26852975799999984

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.20857135357317

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2096099169934798

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2318452769682886

> <JCHEM_POLAR_SURFACE_AREA>
164.74999999999997

> <JCHEM_REFRACTIVITY>
83.2347

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.38e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$