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>
YMDB00902

> <DATABASE_NAME>
YMDB

> <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

> <YMDB_ID>
YMDB00902

> <GENERIC_NAME>
ubiquinol

> <SYNONYMS>
coenzymes QH2; CoQH2; QH(2); QH2; reduced ubiquinone; Ubiquinol; ubiquinol-8; ubiquinol(8); ubiquinols

$$$$