Mrv2104 03082314132D          

 22 22  0  0  0  0            999 V2000
    1.7843    3.5057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7843    2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0697    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    2.2686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562    2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4589    2.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1286    2.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8430    2.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4589    3.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1735    3.8926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7445    3.8926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4976    2.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    2.6808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010    1.0321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2599    2.3453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    1.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 14 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002571

> <DATABASE_NAME>
phytohub

> <SMILES>
OC(=O)CCC(NC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C14H15NO7/c16-10-4-1-8(7-11(10)17)2-5-12(18)15-9(14(21)22)3-6-13(19)20/h1-2,4-5,7,9,16-17H,3,6H2,(H,15,18)(H,19,20)(H,21,22)/b5-2+

> <INCHI_KEY>
PRCRWIWEDONYKC-GORDUTHDNA-N

> <FORMULA>
C14H15NO7

> <MOLECULAR_WEIGHT>
309.274

> <EXACT_MASS>
309.084851827

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.004821616932548

> <JCHEM_AVERAGE_POLARIZABILITY>
29.98146882459214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
0.6392859143333333

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.09764102158803

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1932174718663857

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5859837785199308

> <JCHEM_POLAR_SURFACE_AREA>
144.16

> <JCHEM_REFRACTIVITY>
75.10950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$