Compound 9
  CheckMol                        TMF02:r0:m0
MF=C21H26O3 MW=326.43
 24 26  0  4  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    1.5126   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    2.2689   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235    2.2689   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5643    1.5244   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644    3.7815   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353    3.7815   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6352    1.5362   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0473    4.5496   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525    4.5378   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6471    4.5496   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9470    2.3044   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0591    6.0622   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8406    3.8051   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9588    3.8170   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1287    4.5614   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8288    2.3162   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4168    3.8170   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1169    1.5835   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4049    2.3280   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6930    1.5835   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4257    2.8952   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9811    0.8390   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9367    0.2954   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  1  0  0
  2  4  1  0  1  0  0
  3  5  2  0  0  0  0
  3  6  1  0  1  0  0
  4  7 02  0  2  0  0
  4  8 01  0  1  0  0
  6  9  2  0  1  0  0
  6 10  1  0  0  0  0
  7 11 01  0  1  0  0
  8 12 02  0  1  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15 02  0  1  0  0
 14 16  1  0  1  0  0
 14 17  1  0  1  0  0
 16 18  1  0  1  0  0
 17 19  1  0  1  0  0
 18 20  1  0  1  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  7  9  1  0  1  0  0
 12 15 01  0  1  0  0
 19 20  1  0  1  0  0
M  END

2D Structure

Buparvaquone

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Chemical Name - Buparvaquone
Mol Weight - 326.434
Smiles - CC(C)(C)C1CCC(CC(C(C(c2c3cccc2)=O)=O)=C3O)CC1

Property Name	Property Value
Mol Name	Buparvaquone
Molweight	326.434
Monoisotopic Mass	326.188195
Clogp	4.7577
Clogs	-4.696
H Acceptors	3
H Donors	1
Total Surface Area	252.02
Relative Psa	0.15546
Polar Surface Area	54.37
Druglikeness	-9.4607
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Shape Index	0.54167
Molecular Flexibility	0.49011
Molecular Complexity	0.84708
Fragments	1
Non H Atoms	24
Non Ch Atoms	3
Electronegative Atoms	3
Rotatable Bonds	3
Rings Closures	3
Small Rings	3
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	12
Symmetric Atoms	4
Smiles	CC(C)(C)C1CCC(CC(C(C(c2c3cccc2)=O)=O)=C3O)CC1
InChIKey	InChI=1S/C21H26O3/c1-21(2,3)14-10-8-13(9-11-14)12-17-18(22)15-6-4-5-7-16(15)19(23)20(17)24/h4-7,13-14,22H,8-12H2,1-3H3
InChI	NEGDTWQGGLJCTL-UHFFFAOYSA-N

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1 — Buparvaquone | 2 — Buparvaquone