Mrv1652309272007362D 26 27 0 0 0 0 999 V2000 10001.807510000.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.091810000.9049 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10000.377910000.4943 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9999.663410000.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.2326 9998.4309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.9470 9998.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.8059 9999.2559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10000.3779 9999.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.6634 9999.2559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.091810001.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.807510002.1444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10003.236710002.9694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.384910003.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.663810002.1444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.233910000.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.519510000.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.5195 9999.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.2339 9999.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.9485 9999.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.948510000.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.950610001.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.236110002.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.521410001.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.521410000.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.235910000.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.950610000.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 6 0 0 0 3 4 1 0 0 0 0 3 8 1 6 0 0 0 5 6 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 21 1 0 0 0 0 1 24 1 0 0 0 0 22 12 1 0 0 0 0 21 14 1 0 0 0 0 4 20 1 0 0 0 0 18 5 1 0 0 0 0 17 7 1 0 0 0 0 M END > <DATABASE_ID> FDB021314 > <DATABASE_NAME> foodb > <SMILES> COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 > <INCHI_IDENTIFIER> InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 > <INCHI_KEY> PUETUDUXMCLALY-HOTGVXAUSA-N > <FORMULA> C20H26O6 > <MOLECULAR_WEIGHT> 362.4168 > <EXACT_MASS> 362.172938564 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 52 > <JCHEM_AVERAGE_POLARIZABILITY> 38.593055680652554 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol > <ALOGPS_LOGP> 2.05 > <JCHEM_LOGP> 2.332861082666667 > <ALOGPS_LOGS> -4.48 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 10.565252733196138 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.963198441804694 > <JCHEM_PKA_STRONGEST_BASIC> -2.6032091933503647 > <JCHEM_POLAR_SURFACE_AREA> 99.38000000000001 > <JCHEM_REFRACTIVITY> 99.28699999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.20e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> secoisolariciresinol > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB021314 > <GENERIC_NAME> (8R,8'R)-Secoisolariciresinol $$$$