Mrv0541 05061311162D 27 28 0 0 0 0 999 V2000 -8.5737 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 2 2 0 0 0 0 7 3 2 0 0 0 0 11 8 1 0 0 0 0 12 9 2 0 0 0 0 13 10 2 0 0 0 0 16 4 1 0 0 0 0 16 8 2 0 0 0 0 16 9 1 0 0 0 0 17 5 1 0 0 0 0 17 10 1 0 0 0 0 17 14 2 0 0 0 0 18 11 2 0 0 0 0 18 12 1 0 0 0 0 19 6 1 0 0 0 0 19 15 1 0 0 0 0 20 7 1 0 0 0 0 20 15 1 0 0 0 0 21 13 1 0 0 0 0 22 14 1 0 0 0 0 22 21 2 0 0 0 0 23 18 1 0 0 0 0 24 19 2 0 0 0 0 25 20 2 0 0 0 0 26 21 1 0 0 0 0 27 1 1 0 0 0 0 27 22 1 0 0 0 0 M END > <DATABASE_ID> FDB019237 > <DATABASE_NAME> foodb > <SMILES> COC1=C(O)C=CC(C\C=C\C(=O)CC(=O)\C=C/CC2=CC=C(O)C=C2)=C1 > <INCHI_IDENTIFIER> InChI=1S/C22H22O5/c1-27-22-14-17(10-13-21(22)26)5-3-7-20(25)15-19(24)6-2-4-16-8-11-18(23)12-9-16/h2-3,6-14,23,26H,4-5,15H2,1H3/b6-2-,7-3+ > <INCHI_KEY> RGMADVSAJHLTDE-MFDSWNTHSA-N > <FORMULA> C22H22O5 > <MOLECULAR_WEIGHT> 366.4071 > <EXACT_MASS> 366.146723814 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_AVERAGE_POLARIZABILITY> 39.71898506722898 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (2Z,7E)-9-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)nona-2,7-diene-4,6-dione > <ALOGPS_LOGP> 4.09 > <JCHEM_LOGP> 5.005933146666665 > <ALOGPS_LOGS> -5.11 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 9.648901660342156 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.14034684843083 > <JCHEM_PKA_STRONGEST_BASIC> -4.511127622383025 > <JCHEM_POLAR_SURFACE_AREA> 83.83 > <JCHEM_REFRACTIVITY> 106.54939999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.87e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2Z,7E)-9-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)nona-2,7-diene-4,6-dione > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB019237 > <GENERIC_NAME> Curcumin II $$$$