
 diclofenac

 30 31  0  0  0  0  0  0  0  0999 V2000
    0.0144   -1.9511   -0.7509 C   0  0  0  0  0
    0.0744   -0.9057   -1.6625 C   0  0  0  0  0
    0.6470    0.3139   -1.2940 C   0  0  0  0  0
    1.1562    0.5150   -0.0011 C   0  0  0  0  0
    1.1251   -0.5625    0.9121 C   0  0  0  0  0
    0.5393   -1.7826    0.5289 C   0  0  0  0  0
    1.6641   -0.4355    2.3213 C   0  0  0  0  0
    0.6487    0.0522    3.3240 C   0  0  0  0  0
   -0.5639    0.1109    3.2139 O   0  0  0  0  0
    1.2298    0.3759    4.5022 O   0  0  0  0  0
    1.7559    1.7425    0.3885 N   0  0  0  0  0
    1.6598    3.0217   -0.2344 C   0  0  0  0  0
    2.8465    3.7515   -0.4791 C   0  0  0  0  0
    2.8290    5.0132   -1.0810 C   0  0  0  0  0
    1.6170    5.5859   -1.4518 C   0  0  0  0  0
    0.4289    4.9039   -1.1978 C   0  0  0  0  0
    0.4430    3.6433   -0.5821 C   0  0  0  0  0
   -1.1022    2.9604   -0.2008 Cl  0  0  0  0  0
    4.3888    3.0950   -0.0328 Cl  0  0  0  0  0
   -0.4430   -2.8960   -1.0310 H   0  0  0  0  0
   -0.3310   -1.0325   -2.6640 H   0  0  0  0  0
    0.6867    1.1070   -2.0345 H   0  0  0  0  0
    0.4778   -2.6089    1.2343 H   0  0  0  0  0
    2.5287    0.2365    2.3373 H   0  0  0  0  0
    2.0276   -1.4129    2.6609 H   0  0  0  0  0
    0.4694    0.6374    5.0622 H   0  0  0  0  0
    2.7374    1.5560    0.6048 H   0  0  0  0  0
    3.7563    5.5529   -1.2581 H   0  0  0  0  0
    1.5953    6.5670   -1.9193 H   0  0  0  0  0
   -0.5182    5.3699   -1.4647 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  3  4  2  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 23  1  0  0  0
  7  8  1  0  0  0
  7 24  1  0  0  0
  7 25  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 26  1  0  0  0
 11 12  1  0  0  0
 11 27  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 19  1  0  0  0
 14 15  2  0  0  0
 14 28  1  0  0  0
 15 16  1  0  0  0
 15 29  1  0  0  0
 16 17  2  0  0  0
 16 30  1  0  0  0
 17 18  1  0  0  0
M  END

>  <Chemical Name>
diclofenac

>  <PubChem CID>
3033

>  <Formula>
C14H11Cl2NO2

>  <Molecular Weight>
296.147000

>  <IUPAC Name>
2-[2-(2,6-dichloroanilino)phenyl]acetic acid

>  <XlogP>
4.400

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)Cl

>  <Isomeric SMILES>
C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)Cl

>  <InChI Std. ID>
InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)

>  <InChI Key>
DCOPUUMXTXDBNB-UHFFFAOYSA-N

