Mrv1652309272007282D 21 23 0 0 0 0 999 V2000 10001.0796 9998.5727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.2236 9997.7423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9996.792310000.2323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.798410002.2976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10003.227610001.4694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.223710000.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.5091 9999.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.5091 9998.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.2236 9998.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.510810001.0573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.796310001.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.081810001.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.081810000.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.7962 9999.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.510810000.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.651410000.2265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.9369 9999.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.9369 9998.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.6514 9998.5765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.3659 9998.9889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10000.3659 9999.8140 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 11 4 1 0 0 0 0 10 5 1 0 0 0 0 9 2 1 0 0 0 0 7 3 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 20 1 1 1 0 0 0 21 13 1 6 0 0 0 17 6 2 0 0 0 0 9 18 2 0 0 0 0 M END > <DATABASE_ID> YMDB01653 > <DATABASE_NAME> YMDB > <SMILES> O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1 > <INCHI_IDENTIFIER> InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 > <INCHI_KEY> PFTAWBLQPZVEMU-DZGCQCFKSA-N > <FORMULA> C15H14O6 > <MOLECULAR_WEIGHT> 290.2681 > <EXACT_MASS> 290.07903818 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 35 > <JCHEM_AVERAGE_POLARIZABILITY> 27.8872798853884 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol > <ALOGPS_LOGP> 1.02 > <JCHEM_LOGP> 1.795107015333333 > <ALOGPS_LOGS> -2.65 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 9.624022697297178 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.004573813837975 > <JCHEM_PKA_STRONGEST_BASIC> -3.289719332242856 > <JCHEM_POLAR_SURFACE_AREA> 110.38000000000001 > <JCHEM_REFRACTIVITY> 73.99970000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 6.45e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (+)-catechol > <JCHEM_VEBER_RULE> 0 > <YMDB_ID> YMDB01653 > <GENERIC_NAME> Catechin > <SYNONYMS> (+)-(2R,3S)-5,7,3',4'-Tetrahydroxyflavan-3-ol; (+)-3',4',5,7-Tetrahydroxy-2,3-trans-flavan-3-ol; (+)-Catechin hydrate; (+)-Catechol; (+)-Cyanidan-3-ol; (+)-Cyanidanol; (+)-Cyanidanol-3; (+/-)-catechin; (+/-)-catechin hydrate; (2R-trans)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol; (2R,3S)-(+)-Catechin; (2R,3S)-Catechin; 3,3',4',5,7-Flavanpentol; Acid, catechinic; Acid, catechuic; Biocatechin; Catechin; Catechinate; Catechinic acid; Catechuate; Catechuic acid; Catergen; Cianidanol; Cianidanolum; Cianidol; Cyanidanol; Cyanidanol 3; Cyanidanol-3; D-(+)-Catechin; D-Catechin; Epicatechin; KB 53; KB-53; trans3,3,4,5,7 Pentahydroxyflavane; YK-85 light yellow powder 85; Zyma $$$$