Mrv1652309272007402D 31 34 0 0 0 0 999 V2000 9999.2914 9998.9523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9997.864610001.4380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10000.7185 9998.9523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9997.1522 9997.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.4378 9997.3064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9997.152210001.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9995.721210000.1923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9995.7212 9998.5429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.574610000.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.2891 9999.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.574610001.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.003610000.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.289110001.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.003610001.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.7180 9999.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.718010001.4348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.432410000.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.432410001.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.147010001.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.147010002.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.861410001.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.861410002.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.575910001.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.575910002.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.290410002.6723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9997.150810000.1935 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9996.4363 9999.7810 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9996.4363 9998.9559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9997.1508 9998.5435 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9997.8653 9998.9559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9997.8653 9999.7810 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 13 14 2 0 0 0 0 17 18 2 0 0 0 0 23 24 2 0 0 0 0 1 10 1 0 0 0 0 11 2 1 0 0 0 0 15 3 2 0 0 0 0 26 27 1 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 9 1 6 0 0 0 29 4 1 6 0 0 0 28 8 1 1 0 0 0 27 7 1 6 0 0 0 26 6 1 1 0 0 0 M END > <DATABASE_ID> CDB000739 > <DATABASE_NAME> CDB > <SMILES> OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C=C1 > <INCHI_IDENTIFIER> InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1 > <INCHI_KEY> MYXNWGACZJSMBT-VJXVFPJBSA-N > <FORMULA> C21H20O10 > <MOLECULAR_WEIGHT> 432.3775 > <EXACT_MASS> 432.10564686 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 51 > <JCHEM_AVERAGE_POLARIZABILITY> 42.47154505412202 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 7 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one > <ALOGPS_LOGP> 0.37 > <JCHEM_LOGP> -0.05063177133333335 > <ALOGPS_LOGS> -2.40 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 7.712438533422715 > <JCHEM_PKA_STRONGEST_ACIDIC> 6.137696568517564 > <JCHEM_PKA_STRONGEST_BASIC> -2.979192626943843 > <JCHEM_POLAR_SURFACE_AREA> 177.14 > <JCHEM_REFRACTIVITY> 106.03219999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.73e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> isovitexin > <JCHEM_VEBER_RULE> 0 > <Cannabis Database ID> CDB000739 > <GENERIC_NAME> Isovitexin $$$$