Mrv2104 09152312082D          

 25 26  0  0  0  0            999 V2000
   10.3453  -16.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3453  -17.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6308  -16.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6308  -18.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9164  -16.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9164  -17.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6308  -15.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6308  -19.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9164  -19.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3453  -19.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3453  -15.3383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9164  -15.3383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4881  -16.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2026  -16.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2026  -17.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4881  -18.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7740  -17.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7740  -16.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4881  -19.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7740  -19.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2026  -19.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9171  -18.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9171  -16.5758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0597  -16.5758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4881  -15.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
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  1 24  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002615

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(=C)C1CCC(C(C1)OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C16H24O9/c1-6(2)7-3-4-8(14(20)21)9(5-7)24-16-12(19)10(17)11(18)13(25-16)15(22)23/h7-13,16-19H,1,3-5H2,2H3,(H,20,21)(H,22,23)

> <INCHI_KEY>
CPNAJHKXMYANQL-UHFFFAOYNA-N

> <FORMULA>
C16H24O9

> <MOLECULAR_WEIGHT>
360.359

> <EXACT_MASS>
360.142032353

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9985659023122855

> <JCHEM_AVERAGE_POLARIZABILITY>
35.22359722117256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{[2-carboxy-5-(prop-1-en-2-yl)cyclohexyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
-0.12025462466666674

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.184382719970976

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3019691431979563

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686499527311929

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
81.11779999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6-{[2-carboxy-5-(prop-1-en-2-yl)cyclohexyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$