Mrv1909 05082120052D          

 42 45  0  0  0  0            999 V2000
   -3.7125   -1.2631    0.0000 P   0  3  0  0  0  0  0  0  0  0  0  0
   -3.7125   -0.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -0.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    0.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    1.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4269    0.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4269   -0.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375   -1.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9499   -1.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7749   -1.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875   -1.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7749   -0.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9499   -0.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -2.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -3.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -3.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4269   -3.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4269   -2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -1.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749   -0.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499   -0.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    3.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    3.7381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.8802    0.0000 O   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
  8 13  2  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 14 19  2  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  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
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 35  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 38  1  0  0  0  0
 30 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
DB05063

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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/h10-18,21-26H,4-9,19-20,27-28H2,1-3H3/q+1

> <INCHI_KEY>
OIIMUKXVVLRCAF-UHFFFAOYSA-N

> <FORMULA>
C37H44O4P

> <MOLECULAR_WEIGHT>
583.728

> <EXACT_MASS>
583.297173315

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0

> <JCHEM_AVERAGE_POLARIZABILITY>
67.49059337299937

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.82

> <JCHEM_LOGP>
8.714361595000002

> <ALOGPS_LOGS>
-7.75

> <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>
52.6

> <JCHEM_REFRACTIVITY>
175.47780000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-{[(2S)-1-acetylpyrrolidin-2-yl]formamido}-3-(3H-imidazol-4-yl)propanamido]-3-hydroxypropanamido]-3-sulfanylpropanamido]succinamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05063

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Mitoquinone

> <SYNONYMS>
Mitoquinone cation; Mitoquinone ion

> <SALTS>
Mitoquinone mesylate

$$$$