Mrv1909 11041923312D          

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   -1.0629   -1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4968   -0.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4968   -1.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619   -0.0023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7912    0.8223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7775   -2.4853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821    1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481   -1.6515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3574   -0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527    1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968    0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775    2.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068    2.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877    2.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068    1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    2.4853    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2114   -0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  6  0  0  0
  8  3  2  0  0  0  0
  9  4  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB01117

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=C([C@H]2CC[C@@H](CC2)C2=CC=C(Cl)C=C2)C(=O)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,26H,5-8H2/t13-,15-

> <INCHI_KEY>
KUCQYCKVKVOKAY-CTYIDZIISA-N

> <FORMULA>
C22H19ClO3

> <MOLECULAR_WEIGHT>
366.837

> <EXACT_MASS>
366.102272181

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
39.64093945276167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-3-[(1r,4r)-4-(4-chlorophenyl)cyclohexyl]-1,4-dihydronaphthalene-1,4-dione

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
4.997646357666667

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.533868112101646

> <JCHEM_PKA_STRONGEST_BASIC>
-5.307746087872875

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
103.10650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
atovaquone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01117

> <SECONDARY_ACCESSION_NUMBERS>
APRD00805

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Atovaquone

> <SYNONYMS>
2-(trans-4-(p-Chlorophenyl)cyclohexyl)-3-hydroxy-1,4-naphthoquinone; Atovacuona; Atovaquone

> <PRODUCTS>
Apo-atovaquone; Atovaquone; Atovaquone Oral Suspension; Atovaquone Proguanil; Atovaquone and Proguanil HCl; Atovaquone and Proguanil Hydrochloride; Atovaquone and Proguanil Hydrochloride Pediatric; Atovaquone and Proguanil Hydrochloride Tablets; Gln-atovaquone; Malarone; Malarone Pediatric; Mepron; Mepron Tab 250mg; Mylan-atovaquone/proguanil; Teva-atovaquone Proguanil

> <INTERNATIONAL_BRANDS>
Acuvel; Wellvone

$$$$