Mrv2104 03142316052D          

 27 28  0  0  1  0            999 V2000
    0.7144    1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1437   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2875    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0018   -0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2875    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0018    1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0019   -1.0312    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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
  4 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 26  1  0  0  0  0
  9 27  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002741

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(O)C=CC(C[C@H](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+/t17-/m0/s1

> <INCHI_KEY>
NFSDQICEPLDULQ-PFWMLDTASA-N

> <FORMULA>
C19H18O8

> <MOLECULAR_WEIGHT>
374.345

> <EXACT_MASS>
374.10016754

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0082554532373909

> <JCHEM_AVERAGE_POLARIZABILITY>
36.51480869841799

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-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_NEUTRAL_CHARGE>
-1

> <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>
95.4324

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$