
 CHEMBL201086

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.7005    1.1995   -0.4461 C   0  0  0  0  0
   -0.7201    1.2208    0.0798 C   0  0  0  0  0
   -1.3500   -0.1610   -0.0948 C   0  0  0  0  0
   -0.4743   -1.3014    0.4205 C   0  0  0  0  0
   -0.9248   -2.3873    0.7747 O   0  0  0  0  0
    0.8697   -1.1322    0.3218 O   0  0  0  0  0
    1.4826    0.1662    0.3334 C   0  0  0  0  0
   -2.7580   -0.1729    0.4854 C   0  0  0  0  0
   -2.9837   -0.0228    1.8624 C   0  0  0  0  0
   -4.2831   -0.0199    2.3740 C   0  0  0  0  0
   -5.3718   -0.1704    1.5180 C   0  0  0  0  0
   -5.1630   -0.3256    0.1500 C   0  0  0  0  0
   -3.8654   -0.3257   -0.3646 C   0  0  0  0  0
    0.6943    0.9405   -1.5116 H   0  0  0  0  0
    1.1652    2.1858   -0.3448 H   0  0  0  0  0
   -1.3039    1.9764   -0.4602 H   0  0  0  0  0
   -0.7089    1.5236    1.1344 H   0  0  0  0  0
   -1.4261   -0.3524   -1.1755 H   0  0  0  0  0
    1.6083    0.4675    1.3794 H   0  0  0  0  0
    2.4834    0.0576   -0.0970 H   0  0  0  0  0
   -2.1508    0.0818    2.5534 H   0  0  0  0  0
   -4.4448    0.0918    3.4434 H   0  0  0  0  0
   -6.3819   -0.1751    1.9188 H   0  0  0  0  0
   -6.0112   -0.4527   -0.5169 H   0  0  0  0  0
   -3.7276   -0.4543   -1.4364 H   0  0  0  0  0
  1  7  1  0  0  0
  1  2  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2 16  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  3 18  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  7 19  1  0  0  0
  7 20  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 21  1  0  0  0
 10 11  2  0  0  0
 10 22  1  0  0  0
 11 12  1  0  0  0
 11 23  1  0  0  0
 12 13  2  0  0  0
 12 24  1  0  0  0
 13 25  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL201086

>  <PubChem CID>
13611248

>  <Formula>
C11H12O2

>  <Molecular Weight>
176.215000

>  <IUPAC Name>
3-phenyloxan-2-one

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CC(C(=O)OC1)C2=CC=CC=C2

>  <Isomeric SMILES>
C1CC(C(=O)OC1)C2=CC=CC=C2

>  <InChI Std. ID>
InChI=1S/C11H12O2/c12-11-10(7-4-8-13-11)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2

>  <InChI Key>
APIRTAHEBTZNSZ-UHFFFAOYSA-N

