Mrv2104 06072104322D          

 13 14  0  0  0  0            999 V2000
    0.2757   -1.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047   -1.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047    0.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2757    0.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047    0.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2757    0.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902    2.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902   -1.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902    1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902   -0.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7839    0.5445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190   -1.1055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047   -2.3430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001802

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C(O)=O)C12CCC(C)(CC1)O2

> <INCHI_IDENTIFIER>
InChI=1/C10H16O3/c1-7(8(11)12)10-5-3-9(2,13-10)4-6-10/h7H,3-6H2,1-2H3,(H,11,12)

> <INCHI_KEY>
YTDSBNPGHYIQBA-UHFFFAOYNA-N

> <FORMULA>
C10H16O3

> <MOLECULAR_WEIGHT>
184.235

> <EXACT_MASS>
184.109944375

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9966198370589097

> <JCHEM_AVERAGE_POLARIZABILITY>
19.808091505002267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-methyl-7-oxabicyclo[2.2.1]heptan-1-yl}propanoic acid

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
1.518006213333333

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.53040810903512

> <JCHEM_PKA_STRONGEST_BASIC>
-4.213510220394109

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
47.3212

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-methyl-7-oxabicyclo[2.2.1]heptan-1-yl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$