Mrv0541 02241221472D          

 22 22  0  0  1  0            999 V2000
   -1.1674   -2.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674   -3.6720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530   -2.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2615   -2.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0253   -1.1970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3108   -1.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3108   -2.4345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964   -1.1970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5964   -0.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8819   -1.6095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8819   -2.4345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674   -1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530   -1.6095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674   -0.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2615   -3.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530   -4.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529   -4.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2615   -5.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2615   -6.1470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760   -4.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760   -4.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6904   -5.3220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022962

> <DATABASE_NAME>
chemdb

> <SMILES>
O[C@H]([C@@H](OC(=O)\C=C/C1=CC=C(O)C(O)=C1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2-/t10-,11-/m1/s1

> <INCHI_KEY>
SWGKAHCIOQPKFW-RQVXFDJMSA-N

> <FORMULA>
C13H12O9

> <MOLECULAR_WEIGHT>
312.229

> <EXACT_MASS>
312.048131982

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
27.57038454027434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-2-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic acid

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
0.5979601859999999

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.484001795143949

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9580286110976193

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3456129955412335

> <JCHEM_POLAR_SURFACE_AREA>
161.59

> <JCHEM_REFRACTIVITY>
69.74290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cis-Caffeoyl tartaric acid

$$$$