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Showing structure for FDB014405 (Valencene)
Mrv1652309272007422D 15 16 0 0 0 0 999 V2000 9999.267510000.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.402010000.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.1138 9999.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.402010001.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.556910001.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.556810000.4082 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9997.8423 9999.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8423 9999.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.5568 9998.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.979210000.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.2647 9999.9958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9999.2647 9999.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.9792 9998.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.6937 9999.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.6937 9999.9958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 6 5 1 1 0 0 0 15 2 1 6 0 0 0 6 11 1 0 0 0 0 9 12 2 0 0 0 0 11 1 1 1 0 0 0 M END > <DATABASE_ID> FDB014405 > <DATABASE_NAME> foodb > <SMILES> C[C@@H]1CCC=C2CC[C@H](C[C@@]12C)C(C)=C > <INCHI_IDENTIFIER> InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15+/m1/s1 > <INCHI_KEY> QEBNYNLSCGVZOH-NFAWXSAZSA-N > <FORMULA> C15H24 > <MOLECULAR_WEIGHT> 204.357 > <EXACT_MASS> 204.187800773 > <JCHEM_ACCEPTOR_COUNT> 0 > <JCHEM_ATOM_COUNT> 39 > <JCHEM_AVERAGE_POLARIZABILITY> 26.08986924613804 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (3R,4aS,5R)-4a,5-dimethyl-3-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene > <ALOGPS_LOGP> 5.86 > <JCHEM_LOGP> 4.519309391666669 > <ALOGPS_LOGS> -4.85 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_POLAR_SURFACE_AREA> 0.0 > <JCHEM_REFRACTIVITY> 67.4524 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.87e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> valencene > <JCHEM_VEBER_RULE> 1 $$$$
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Structure for FDB014405 (Valencene)