Mrv2104 10032322322D 12 11 0 0 0 0 999 V2000 11.2202 -9.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6303 -8.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0404 -7.9153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3495 -9.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0588 -8.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7724 -9.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4874 -8.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2010 -9.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4841 -7.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7660 -7.3751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9110 -8.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1961 -8.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 M END > <DATABASE_ID> PHUB003087 > <DATABASE_NAME> phytohub > <SMILES> C\C(CO)=C\CCC(C)(O)C=C > <INCHI_IDENTIFIER> InChI=1/C10H18O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,11-12H,1,5,7-8H2,2-3H3/b9-6- > <INCHI_KEY> NSMIMJYEKVSYMT-TWGQIWQCNA-N > <FORMULA> C10H18O2 > <MOLECULAR_WEIGHT> 170.252 > <EXACT_MASS> 170.13067982 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 30 > <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE> 0.0563696077903255 > <JCHEM_AVERAGE_POLARIZABILITY> 20.143879123813708 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (2Z)-2,6-dimethylocta-2,7-diene-1,6-diol > <JCHEM_LOGP> 1.3667212959999993 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NEUTRAL_CHARGE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 18.45938795806991 > <JCHEM_PKA_STRONGEST_ACIDIC> 16.644023096128976 > <JCHEM_PKA_STRONGEST_BASIC> -1.2856637071402215 > <JCHEM_POLAR_SURFACE_AREA> 40.46 > <JCHEM_REFRACTIVITY> 51.981300000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <JCHEM_TRADITIONAL_IUPAC> (2Z)-2,6-dimethylocta-2,7-diene-1,6-diol > <JCHEM_VEBER_RULE> 0 $$$$