Mrv2304 09112316252D          

 39 42  0  0  0  0            999 V2000
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   -7.9184   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2039   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4895   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4895   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750   -4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461   -4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6316   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9171   -4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882   -4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7737   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0592   -4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6552   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3697   -4.5079    0.0000 P   0  3  0  0  0  0  0  0  0  0  0  0
    2.0842   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7987   -4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131   -5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7987   -6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0842   -5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3697   -5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1322   -6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9184   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6329   -4.5079    0.0000 O   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  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  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
 19 24  1  0  0  0  0
 18 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
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 18 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
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
  7 37  2  0  0  0  0
 37 38  1  0  0  0  0
  2 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  CHG  1  18   1
M  END
> <DATABASE_ID>
DB18089

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(C)C(=O)C(CCCCCCCCCC[P+](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H42O2P/c1-29-30(2)36(38)31(28-35(29)37)20-12-7-5-3-4-6-8-19-27-39(32-21-13-9-14-22-32,33-23-15-10-16-24-33)34-25-17-11-18-26-34/h9-11,13-18,21-26,28H,3-8,12,19-20,27H2,1-2H3/q+1

> <INCHI_KEY>
ZFUDULLGKXSPPH-UHFFFAOYSA-N

> <FORMULA>
C36H42O2P

> <MOLECULAR_WEIGHT>
537.703

> <EXACT_MASS>
537.291694011

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0

> <JCHEM_AVERAGE_POLARIZABILITY>
63.774018343582725

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
9.921572668333337

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-7.608537233850386

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
166.39769999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
skq-1 ion

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18089

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Visometin cation

> <SYNONYMS>
(10-(4,5-dimethyl-3,6-dioxo-1,4-cyclohexadien-1-yl)decyl)triphenylphosphonium; Phosphonium, (10-(4,5-dimethyl-3,6-dioxo-1,4-cyclohexadien-1-yl)decyl)triphenyl-; Skq-1 cation; Skq-1 ion

> <SALTS>
Visomitin

$$$$