Mrv0541 05061305252D          

 25 26  0  0  0  0            999 V2000
    1.0020    3.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876    2.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0020    4.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4269    2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4269    3.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2930    0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876    3.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876    5.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4269    4.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9057    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440    0.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414    2.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812    0.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5398    1.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558    1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876    6.0596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414    5.2346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3429   -0.6056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805    0.7361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414    3.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6939   -0.6632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2813    1.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4822    2.8064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558    2.3471    0.0000 O   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 12  1  0  0  0  0
 21 13  2  0  0  0  0
 22 14  1  0  0  0  0
 23 15  2  0  0  0  0
 24 15  1  0  0  0  0
 25 13  1  0  0  0  0
 25 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024666

> <DATABASE_NAME>
chemdb

> <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-RQOWECAXSA-N

> <FORMULA>
C16H18O9

> <MOLECULAR_WEIGHT>
354.3087

> <EXACT_MASS>
354.095082174

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
33.363920650022415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{[(2Z)-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_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.20857135357317

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2096099169934798

> <JCHEM_PKA_STRONGEST_BASIC>
-3.231845276968288

> <JCHEM_POLAR_SURFACE_AREA>
164.75

> <JCHEM_REFRACTIVITY>
83.23469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.38e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-O-Caffeoylquinic acid

> <CAS>
1241-87-8

$$$$