6506968
  Mrv2104 01132314502D          

 26 27  0  0  0  0            999 V2000
    3.5219    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0943    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    4.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -4.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6654    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5 17  2  0  0  0  0
  6 24  1  0  0  0  0
  7 26  1  0  0  0  0
  9  8  1  6  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002568

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C18H17NO7/c20-13-4-1-10(8-15(13)22)3-6-17(24)19-12(18(25)26)7-11-2-5-14(21)16(23)9-11/h1-6,8-9,12,20-23H,7H2,(H,19,24)(H,25,26)/b6-3+/t12-/s2

> <INCHI_KEY>
GPZFXSWMDFBRGS-GXBVGFHVNA-N

> <FORMULA>
C18H17NO7

> <MOLECULAR_WEIGHT>
359.334

> <EXACT_MASS>
359.100501891

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.16791027815480175

> <JCHEM_AVERAGE_POLARIZABILITY>
35.74155125077384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-(3,4-dihydroxyphenyl)-2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]propanoic acid

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
2.041632343666667

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.951570641837908

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2217271494250985

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6932307838590303

> <JCHEM_POLAR_SURFACE_AREA>
147.32000000000002

> <JCHEM_REFRACTIVITY>
92.89990000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-clovamide

> <JCHEM_VEBER_RULE>
0

$$$$