Mrv1909 05082120062D          

 47 49  0  0  0  0            999 V2000
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    6.5532   -1.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4567    2.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5286    3.1578    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 19 18  1  0  0  0  0
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 23 24  1  0  0  0  0
  1 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 29 28  1  0  0  0  0
 25 30  1  0  0  0  0
 30 29  2  0  0  0  0
  1 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 35 34  1  0  0  0  0
 31 36  1  0  0  0  0
 36 35  2  0  0  0  0
  1 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 41 40  1  0  0  0  0
 37 42  1  0  0  0  0
 42 41  2  0  0  0  0
 43 44  2  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
 43 47  1  0  0  0  0
M  CHG  2   1   1  46  -1
M  END
> <DATABASE_ID>
DBSALT003175

> <DATABASE_NAME>
drugbank

> <SMILES>
CS([O-])(=O)=O.COC1=C(OC)C(=O)C(CCCCCCCCCC[P+](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)=C(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H44O4P.CH4O3S/c1-29-33(35(39)37(41-3)36(40-2)34(29)38)27-19-8-6-4-5-7-9-20-28-42(30-21-13-10-14-22-30,31-23-15-11-16-24-31)32-25-17-12-18-26-32;1-5(2,3)4/h10-18,21-26H,4-9,19-20,27-28H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1

> <INCHI_KEY>
GVZFUVXPTPGOQT-UHFFFAOYSA-M

> <FORMULA>
C38H47O7PS

> <MOLECULAR_WEIGHT>
678.82

> <EXACT_MASS>
678.278012025

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0

> <JCHEM_AVERAGE_POLARIZABILITY>
67.5419225835226

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl]triphenylphosphanium methanesulfonate

> <ALOGPS_LOGP>
6.01

> <JCHEM_LOGP>
8.714361595000002

> <ALOGPS_LOGS>
-8.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-4.718801727170796

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
175.4777999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.98e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mitoquinone cation mesylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003175

> <NAME>
Mitoquinone mesylate

> <DRUG_DRUGBANK_ID>
DB05063

> <DRUG_NAME>
Mitoquinone

> <CAS_NUMBER>
845959-50-4

> <UNII>
6E01CG547T

$$$$