AFI
  Mrv0541 02231217342D          

 26 29  0  0  0  0            999 V2000
    1.5870   -0.7526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5870    2.5474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5870    0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8725    0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8725    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5870    1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0159    1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304    0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0159    0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3015    0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3015    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1580    1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564    0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2709    0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2709   -0.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564   -1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1580   -0.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1580    0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1288   -2.4026    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9854   -1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9854   -1.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998   -2.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4143   -1.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4143   -1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998   -0.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  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
 11 12  2  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04281

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=C(O)C(=C2CCC(CC2)C2=CC=C(Cl)C=C2)C(=O)C2=C1C=CC=C2

> <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/h1-4,9-13,25-26H,5-8H2/b19-15-

> <INCHI_KEY>
InChIKey=HKIDMHSZRQSXJE-CYVLTUHYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.36922233934149

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
366.102272181

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H19ClO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(4-chlorophenyl)cyclohexylidene]-3,4-dihydroxy-1,2-dihydronaphthalen-1-one

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
4.553660967

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MASS>
366.837

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.023387189916646

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.367193651302962

> <JCHEM_PKA_STRONGEST_BASIC>
-5.829376977086889

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
105.01050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-(4-chlorophenyl)cyclohexylidene]-3,4-dihydroxynaphthalen-1-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04281

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[4-(4-Chlorophenyl)Cyclohexylidene]-3,4-Dihydroxy-1(2h)-Naphthalenone

$$$$