Mrv2104 03222310282D          

 26 27  0  0  0  0            999 V2000
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    3.3001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    3.3001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    4.5376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  2  0  0  0  0
 15 11  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 16  1  0  0  0  0
 19 21  1  1  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 16 24  1  6  0  0  0
 17 23  1  1  0  0  0
 18 22  1  6  0  0  0
 21 25  1  0  0  0  0
 26 21  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002840

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@H]1[C@H](O)[C@@H](OC2=CC=C(C=C2)C(=O)NCC(O)=O)O[C@H]([C@@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C15H17NO10/c17-8(18)5-16-13(22)6-1-3-7(4-2-6)25-15-11(21)9(19)10(20)12(26-15)14(23)24/h1-4,9-12,15,19-21H,5H2,(H,16,22)(H,17,18)(H,23,24)/t9-,10-,11+,12-,15+/s2

> <INCHI_KEY>
LMLVLKAHMMYVIO-YHRMJZTLNA-N

> <FORMULA>
C15H17NO10

> <MOLECULAR_WEIGHT>
371.298

> <EXACT_MASS>
371.085245751

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9998157832943821

> <JCHEM_AVERAGE_POLARIZABILITY>
33.95795633020492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S,6R)-6-{4-[(carboxymethyl)carbamoyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
-1.7258133926666661

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.4045563328323434

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8024647013168784

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826761383458

> <JCHEM_POLAR_SURFACE_AREA>
182.85

> <JCHEM_REFRACTIVITY>
80.11039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S,6R)-6-[4-(carboxymethylcarbamoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$