Mrv0541 02241215342D 14 14 0 0 0 0 999 V2000 -1.3259 -2.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0404 -2.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0404 -3.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3259 -3.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6114 -3.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6114 -2.5339 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1030 -2.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8175 -2.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5320 -2.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2465 -2.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5320 -1.2964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5394 -1.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9134 -1.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1031 -3.7714 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 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 1 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 5 14 1 0 0 0 0 M END > <DATABASE_ID> FDB014487 > <DATABASE_NAME> foodb > <SMILES> CC(=O)\C=C\[C@H]1C(C)=CCCC1(C)C > <INCHI_IDENTIFIER> InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+/t12-/m0/s1 > <INCHI_KEY> UZFLPKAIBPNNCA-GUOLPTJISA-N > <FORMULA> C13H20O > <MOLECULAR_WEIGHT> 192.2973 > <EXACT_MASS> 192.151415262 > <JCHEM_ACCEPTOR_COUNT> 1 > <JCHEM_AVERAGE_POLARIZABILITY> 23.07775356512076 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (3E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one > <ALOGPS_LOGP> 4.14 > <JCHEM_LOGP> 3.3192814949999994 > <ALOGPS_LOGS> -3.59 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 19.830428760239922 > <JCHEM_PKA_STRONGEST_BASIC> -4.904326214789516 > <JCHEM_POLAR_SURFACE_AREA> 17.07 > <JCHEM_REFRACTIVITY> 62.088699999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 4.96e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (3E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one > <JCHEM_VEBER_RULE> 1 > <FOODB_ID> FDB014487 > <GENERIC_NAME> (R)-(E)-4,7-Megastigmadien-9-one $$$$