Mrv1652308021723192D          

 23 25  0  0  0  0            999 V2000
   -3.2151   -1.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -2.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131   -0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.3884    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
  2  4  1  0  0  0  0
  2  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
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  2  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06740

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)C1CCC(CC1)C1=C(O)C(=O)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O3/c1-20(2,3)13-10-8-12(9-11-13)16-17(21)14-6-4-5-7-15(14)18(22)19(16)23/h4-7,12-13,23H,8-11H2,1-3H3

> <INCHI_KEY>
NWCVRXADYNRXCT-UHFFFAOYSA-N

> <FORMULA>
C20H24O3

> <MOLECULAR_WEIGHT>
312.409

> <EXACT_MASS>
312.172544633

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.62195018004196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-tert-butylcyclohexyl)-3-hydroxy-1,4-dihydronaphthalene-1,4-dione

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
4.29143259

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.9541952407732515

> <JCHEM_PKA_STRONGEST_BASIC>
-5.1238950017263365

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
91.8314

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-tert-butylcyclohexyl)-3-hydroxynaphthalene-1,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06740

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
BW-A 58C

> <SYNONYMS>
2-(4-(1,1-Dimethylethyl)cyclohexyl)-3-hydroxy-1,4-naphthalenedione; 2-(4-tert-butylcyclohexyl)-3-hydroxy-1,4-naphthoquinone; 2-(4'-t-Butylcyclohexyl)-3-hydroxy-1,4-naphthoquinone; 2-[4-(1,1-Dimethylethyl)cyclohexyl]-3-hydroxy-1,4-naphthalenedione

$$$$