
 rofecoxib

 36 38  0  0  0  0  0  0  0  0999 V2000
    2.4307   -0.9330    0.3807 C   0  0  0  0  0
    3.0777   -0.0082    1.7480 S   0  0  0  0  0
    1.9847    0.2564    2.6648 O   0  0  0  0  0
    4.2933   -0.6554    2.2043 O   0  0  0  0  0
    3.5515    1.5377    1.0112 C   0  0  0  0  0
    2.7515    2.6648    1.1914 C   0  0  0  0  0
    3.1284    3.8748    0.6038 C   0  0  0  0  0
    4.3032    3.9732   -0.1603 C   0  0  0  0  0
    5.1102    2.8344   -0.3020 C   0  0  0  0  0
    4.7387    1.6178    0.2807 C   0  0  0  0  0
    4.6905    5.2618   -0.7520 C   0  0  0  0  0
    5.0870    5.5609   -2.0004 C   0  0  0  0  0
    5.3504    7.0248   -1.9775 C   0  0  0  0  0
    5.7166    7.7074   -2.9201 O   0  0  0  0  0
    5.1194    7.5221   -0.7346 O   0  0  0  0  0
    4.6585    6.4748    0.1022 C   0  0  0  0  0
    5.2439    4.7198   -3.2016 C   0  0  0  0  0
    6.2433    5.0069   -4.1463 C   0  0  0  0  0
    6.3804    4.2494   -5.3136 C   0  0  0  0  0
    5.5272    3.1779   -5.5526 C   0  0  0  0  0
    4.5305    2.8731   -4.6306 C   0  0  0  0  0
    4.3820    3.6460   -3.4731 C   0  0  0  0  0
    3.2183   -1.0749   -0.3611 H   0  0  0  0  0
    1.5863   -0.3893   -0.0488 H   0  0  0  0  0
    2.0950   -1.9026    0.7547 H   0  0  0  0  0
    1.8404    2.6174    1.7852 H   0  0  0  0  0
    2.4793    4.7365    0.7469 H   0  0  0  0  0
    6.0433    2.8833   -0.8617 H   0  0  0  0  0
    5.3844    0.7489    0.1682 H   0  0  0  0  0
    3.6514    6.7292    0.4457 H   0  0  0  0  0
    5.3275    6.3898    0.9645 H   0  0  0  0  0
    6.9294    5.8400   -3.9994 H   0  0  0  0  0
    7.1495    4.5076   -6.0378 H   0  0  0  0  0
    5.6321    2.5907   -6.4612 H   0  0  0  0  0
    3.8565    2.0413   -4.8183 H   0  0  0  0  0
    3.5687    3.3983   -2.7959 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 26  1  0  0  0
  7  8  2  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 28  1  0  0  0
 10 29  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 17  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 32  1  0  0  0
 19 20  2  0  0  0
 19 33  1  0  0  0
 20 21  1  0  0  0
 20 34  1  0  0  0
 21 22  2  0  0  0
 21 35  1  0  0  0
 22 36  1  0  0  0
M  END

>  <Chemical Name>
rofecoxib

>  <PubChem CID>
5090

>  <Formula>
C17H14O4S

>  <Molecular Weight>
314.355000

>  <IUPAC Name>
3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=O)OC2)C3=CC=CC=C3

>  <Isomeric SMILES>
CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=O)OC2)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3

>  <InChI Key>
RZJQGNCSTQAWON-UHFFFAOYSA-N

