Mrv0541 02231219382D 23 24 0 0 0 0 999 V2000 15.2141 -8.7151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2289 -4.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6989 -7.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2141 -7.0651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6432 -9.5401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3576 -5.8276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7864 -7.4776 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 18.0720 -7.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9285 -8.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2384 -5.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9861 -7.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6432 -8.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9285 -7.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0720 -6.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5010 -7.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3576 -7.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5010 -6.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9861 -6.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2384 -7.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6432 -7.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3576 -8.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7864 -5.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6462 -8.4178 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 13 1 0 0 0 0 5 12 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 21 1 0 0 0 0 13 20 2 0 0 0 0 14 22 2 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 M CHG 2 7 1 23 -1 M END > <DATABASE_ID> YMDB01664 > <DATABASE_NAME> YMDB > <SMILES> [Cl-].OC1=CC(O)=C2C=C(O)C(=[O+]C2=C1)C1=CC(O)=C(O)C(O)=C1 > <INCHI_IDENTIFIER> InChI=1S/C15H10O7.ClH/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6;/h1-5H,(H5-,16,17,18,19,20,21);1H > <INCHI_KEY> FFNDMZIBVDSQFI-UHFFFAOYSA-N > <FORMULA> C15H11ClO7 > <MOLECULAR_WEIGHT> 338.697 > <EXACT_MASS> 338.019330413 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_AVERAGE_POLARIZABILITY> 29.038610069451725 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium chloride > <ALOGPS_LOGP> 2.07 > <JCHEM_LOGP> 2.7659 > <ALOGPS_LOGS> -3.68 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 6.774949095281735 > <JCHEM_PKA_STRONGEST_ACIDIC> 5.98281104030415 > <JCHEM_PKA_STRONGEST_BASIC> -5.871441762515588 > <JCHEM_POLAR_SURFACE_AREA> 134.52 > <JCHEM_REFRACTIVITY> 86.09400000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.08e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> delphinidin chloride > <JCHEM_VEBER_RULE> 0 > <YMDB_ID> YMDB01664 > <GENERIC_NAME> Delphinidin $$$$