Mrv1652304031818222D 53 53 0 0 0 0 999 V2000 9964.0772 9974.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9964.7923 9973.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9965.5072 9974.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9966.2220 9973.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9966.9372 9974.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9967.6522 9973.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9968.3669 9974.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9969.0820 9973.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9969.7970 9974.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9970.5140 9973.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9971.2290 9974.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9971.9439 9973.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9972.6587 9974.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9973.3743 9973.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9974.0879 9974.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9974.8036 9973.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9975.5193 9974.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9976.2332 9973.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9976.9488 9974.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9977.6646 9973.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9978.3782 9974.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9979.0939 9973.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9979.8077 9974.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9980.5233 9973.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9981.2391 9974.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9981.9548 9973.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9982.6705 9974.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9983.3841 9973.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9984.0999 9974.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9984.8157 9973.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9985.5293 9974.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9986.2452 9973.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9985.5293 9974.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9982.6705 9974.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9979.8077 9974.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9976.9488 9974.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9974.0879 9974.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9971.2290 9974.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9968.3669 9974.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9965.5072 9974.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9962.6494 9974.9808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9961.2175 9974.1537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9960.4985 9973.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9964.0772 9972.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9962.6494 9971.6774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9961.2175 9972.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9960.3631 9972.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9963.3620 9973.7416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9962.6481 9974.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9961.9341 9973.7416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9961.9340 9972.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9962.6480 9972.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9963.3620 9972.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 35 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 34 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 42 43 1 0 0 0 0 46 47 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 48 1 0 0 0 0 53 44 1 0 0 0 0 52 45 1 0 0 0 0 51 46 1 0 0 0 0 50 42 1 0 0 0 0 49 41 1 0 0 0 0 1 48 1 0 0 0 0 M END > <DATABASE_ID> BMDB0001060 > <DATABASE_NAME> bmdb > <SMILES> COC1=C(OC)C(O)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(C)=C1O > <INCHI_IDENTIFIER> InChI=1S/C49H76O4/c1-36(2)20-13-21-37(3)22-14-23-38(4)24-15-25-39(5)26-16-27-40(6)28-17-29-41(7)30-18-31-42(8)32-19-33-43(9)34-35-45-44(10)46(50)48(52-11)49(53-12)47(45)51/h20,22,24,26,28,30,32,34,50-51H,13-19,21,23,25,27,29,31,33,35H2,1-12H3/b37-22+,38-24+,39-26+,40-28+,41-30+,42-32+,43-34+ > <INCHI_KEY> LOJUQFSPYHMHEO-SGHXUWJISA-N > <FORMULA> C49H76O4 > <MOLECULAR_WEIGHT> 729.1253 > <EXACT_MASS> 728.57436092 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 129 > <JCHEM_AVERAGE_POLARIZABILITY> 94.27937653403029 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzene-1,4-diol > <ALOGPS_LOGP> 9.35 > <JCHEM_LOGP> 14.910760955 > <ALOGPS_LOGS> -6.43 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.153761006645082 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.266548299637904 > <JCHEM_PKA_STRONGEST_BASIC> -4.664919089384427 > <JCHEM_POLAR_SURFACE_AREA> 58.92 > <JCHEM_REFRACTIVITY> 238.84840000000014 > <JCHEM_ROTATABLE_BOND_COUNT> 25 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.73e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> ubiquinol-8 > <JCHEM_VEBER_RULE> 0 > <BMDB_ID> BMDB0001060 > <GENERIC_NAME> Ubiquinol > <SYNONYMS> ubiquinol(8); ubiquinol-8 $$$$