Mrv0541 02241221152D 27 30 0 0 0 0 999 V2000 17.0205 1.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4564 0.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1673 1.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8841 0.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5950 1.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3117 0.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4540 -0.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7336 0.8371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4502 1.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1612 0.8371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1617 -0.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8783 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5893 -0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3059 -0.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0169 -0.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7278 -0.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4446 -0.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1612 -0.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1559 -1.3358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5835 -1.3416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0112 -1.3474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4388 -1.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7341 1.2614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8748 -0.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5867 -0.1117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8765 -1.3488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8722 1.2499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13 14 1 0 0 0 0 2 3 1 0 0 0 0 14 15 1 0 0 0 0 1 8 2 0 0 0 0 15 16 2 0 0 0 0 4 5 1 0 0 0 0 16 17 1 0 0 0 0 8 9 1 0 0 0 0 17 18 2 0 0 0 0 11 19 1 0 0 0 0 9 10 2 0 0 0 0 13 20 2 0 0 0 0 5 6 1 0 0 0 0 15 21 1 0 0 0 0 7 11 1 0 0 0 0 17 22 1 0 0 0 0 6 1 1 0 0 0 0 2 23 1 0 0 0 0 4 12 1 0 0 0 0 6 14 2 0 0 0 0 8 16 1 0 0 0 0 10 18 1 0 0 0 0 11 12 2 0 0 0 0 18 24 1 0 0 0 0 3 4 2 0 0 0 0 24 25 1 0 0 0 0 12 13 1 0 0 0 0 24 26 2 0 0 0 0 2 7 2 0 0 0 0 10 27 1 0 0 0 0 M END > <DATABASE_ID> FDB001840 > <DATABASE_NAME> foodb > <SMILES> CC1=C(C(O)=O)C(O)=CC2=CC3=C(C(O)=C12)C(=O)C1=C(O)C=C(O)C=C1C3 > <INCHI_IDENTIFIER> InChI=1S/C20H14O7/c1-7-14-10(5-12(22)15(7)20(26)27)3-8-2-9-4-11(21)6-13(23)16(9)19(25)17(8)18(14)24/h3-6,21-24H,2H2,1H3,(H,26,27) > <INCHI_KEY> BJSNGVYBQJIGRT-UHFFFAOYSA-N > <FORMULA> C20H14O7 > <MOLECULAR_WEIGHT> 366.321 > <EXACT_MASS> 366.073952802 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_AVERAGE_POLARIZABILITY> 36.85408448813871 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 3,8,10,12-tetrahydroxy-1-methyl-11-oxo-6,11-dihydrotetracene-2-carboxylic acid > <ALOGPS_LOGP> 2.69 > <JCHEM_LOGP> 5.447366831666667 > <ALOGPS_LOGS> -4.04 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 7.95788303519604 > <JCHEM_PKA_STRONGEST_ACIDIC> 2.5636612861781467 > <JCHEM_PKA_STRONGEST_BASIC> -4.128133027556943 > <JCHEM_POLAR_SURFACE_AREA> 135.29 > <JCHEM_REFRACTIVITY> 96.98389999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.34e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> tetracenomycin F1 > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB001840 > <GENERIC_NAME> Theasaponin F1 $$$$