Mrv0541 02271201332D          

 27 28  0  0  0  0            999 V2000
   -0.5212    2.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1933    1.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9078    2.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9078    0.6059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1933    1.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5212    0.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356    1.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9501    0.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6646    1.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3791    0.6059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6222    1.8434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6222    1.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3367    0.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356    1.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9501    2.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6646    1.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3791    2.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0512    1.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656    0.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4801    1.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656   -0.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4801   -0.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1946   -0.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1946    0.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9091   -0.6316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9091    1.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0935    1.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 10 27  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM041534

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C=CC(CC(OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O8/c1-26-16-9-12(3-6-14(16)21)10-17(19(24)25)27-18(23)7-4-11-2-5-13(20)15(22)8-11/h2-9,17,20-22H,10H2,1H3,(H,24,25)/b7-4+

> <INCHI_KEY>
NFSDQICEPLDULQ-QPJJXVBHSA-N

> <FORMULA>
C19H18O8

> <MOLECULAR_WEIGHT>
374.3414

> <EXACT_MASS>
374.100167552

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
36.45341933630861

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-(4-hydroxy-3-methoxyphenyl)propanoic acid

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
3.150020337

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.135363467368178

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.199703526863718

> <JCHEM_PKA_STRONGEST_BASIC>
-4.88733584144007

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
95.43240000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-(4-hydroxy-3-methoxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-O-Methylrosmarinic acid

$$$$