Compound 2
  CheckMol                        TMF02:r0:m0
MF=C16H16O3 MW=256.30
 19 21  0  4  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885    0.7565   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2766    2.2696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5769    0.0236   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0355    3.0379   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651    3.0261   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8654    0.7802   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5651   -1.4658   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8536    2.2814   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533    4.5392   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1538    0.0355   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8536   -2.2105   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1420    3.0379   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417    5.2957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412    5.3075   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1420   -1.4539   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8299    6.8087   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294    6.8206   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5178    7.5771   -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  1  0  0
 10 15  1  0  1  0  0
 11 16 02  0  1  0  0
 14 17  1  0  1  0  0
 15 18  1  0  1  0  0
 17 19  1  0  1  0  0
  7  9  1  0  1  0  0
 12 16 01  0  1  0  0
 18 19  1  0  1  0  0
M  END

2D Structure

Parvaquone

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Chemical Name - Parvaquone
Mol Weight - 256.3
Smiles - OC(c(cccc1)c1C1=O)=C(C2CCCCC2)C1=O

Property Name	Property Value
Mol Name	Parvaquone
Molweight	256.3
Monoisotopic Mass	256.109945
Clogp	2.7955
Clogs	-3.659
H Acceptors	3
H Donors	1
Total Surface Area	192.33
Relative Psa	0.20371
Polar Surface Area	54.37
Druglikeness	-7.2147
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Shape Index	0.52632
Molecular Flexibility	0.29015
Molecular Complexity	0.84822
Fragments	1
Non H Atoms	19
Non Ch Atoms	3
Electronegative Atoms	3
Rotatable Bonds	1
Rings Closures	3
Small Rings	3
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	7
Symmetric Atoms	2
Smiles	OC(c(cccc1)c1C1=O)=C(C2CCCCC2)C1=O
InChIKey	InChI=1S/C16H16O3/c17-14-11-8-4-5-9-12(11)15(18)16(19)13(14)10-6-2-1-3-7-10/h4-5,8-10,17H,1-3,6-7H2
InChI	XBGHCDVBZZNDBY-UHFFFAOYSA-N

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1 — Parvaquone | 2 — Parvaquone