Rosmarinic acid
  Mrv2104 06072104242D          

 26 27  0  0  1  0            999 V2000
    3.3525   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0670   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7815   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0670   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7815   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4959   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2104   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9249   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6393   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9249   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6393   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2104   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4959   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3525   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946   -4.9500    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
M  END
> <DATABASE_ID>
PHUB000634

> <DATABASE_NAME>
phytohub

> <SMILES>
OC(=O)[C@H](CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m0/s1

> <INCHI_KEY>
DOUMFZQKYFQNTF-GIZXNFQBSA-N

> <FORMULA>
C18H16O8

> <MOLECULAR_WEIGHT>
360.318

> <EXACT_MASS>
360.084517475

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0162901118588383

> <JCHEM_AVERAGE_POLARIZABILITY>
34.34113577057401

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
3.004126281

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.944066768560225

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1312932183061957

> <JCHEM_PKA_STRONGEST_BASIC>
-6.283762279508309

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
90.9501

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-rosmarinic acid

> <JCHEM_VEBER_RULE>
0

$$$$