3,4-Dicaffeoylquinic acid
  Mrv2104 06072104232D          

 37 39  0  0  1  0            999 V2000
    7.4817   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7673   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7673   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0528   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5831   -3.0805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3383   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3383   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6238   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9094   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9094   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7660   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7660   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0528   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0528   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3383   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6238   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3383   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6238   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6238   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9094   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9094   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6238  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6238  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3383   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3383   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5225   -3.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7100   -3.2238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8047   -2.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  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
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 20  1  0  0  0  0
  7 21  1  0  0  0  0
  2 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 27 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
  4 35  1  0  0  0  0
  4  5  1  0  0  0  0
  2  1  1  0  0  0  0
 11  9  1  0  0  0  0
 25 23  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000536

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1CC(O)(CC(OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C1OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+

> <INCHI_KEY>
UFCLZKMFXSILNL-FCXRPNKRSA-N

> <FORMULA>
C25H24O12

> <MOLECULAR_WEIGHT>
516.455

> <EXACT_MASS>
516.126776213

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0181832055727214

> <JCHEM_AVERAGE_POLARIZABILITY>
49.014013182063316

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
2.158230316666666

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.907569606355128

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3113236711174387

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2468791963783734

> <JCHEM_POLAR_SURFACE_AREA>
211.27999999999997

> <JCHEM_REFRACTIVITY>
126.76419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$