
 indomethacin

 41 43  0  0  0  0  0  0  0  0999 V2000
    0.8655   -0.0787    0.2695 C   0  0  0  0  0
    2.3426    0.0022    0.0583 C   0  0  0  0  0
    3.1185    1.1551    0.1014 C   0  0  0  0  0
    4.4781    0.7626   -0.0351 C   0  0  0  0  0
    4.5036   -0.6196   -0.2189 C   0  0  0  0  0
    3.1834   -1.1014   -0.1613 N   0  0  0  0  0
    2.8225   -2.4765   -0.2681 C   0  0  0  0  0
    3.7146   -3.3262   -0.2650 O   0  0  0  0  0
    1.4588   -3.0209   -0.3653 C   0  0  0  0  0
    0.9925   -3.8428    0.6683 C   0  0  0  0  0
   -0.2810   -4.4068    0.5828 C   0  0  0  0  0
   -1.0706   -4.1619   -0.5408 C   0  0  0  0  0
   -0.5938   -3.3675   -1.5863 C   0  0  0  0  0
    0.6819   -2.8021   -1.5068 C   0  0  0  0  0
   -2.6420   -4.8547   -0.6442 Cl  0  0  0  0  0
    5.7288   -1.2869   -0.4249 C   0  0  0  0  0
    6.9174   -0.5497   -0.4066 C   0  0  0  0  0
    6.9122    0.8195   -0.1782 C   0  0  0  0  0
    5.6963    1.4854   -0.0118 C   0  0  0  0  0
    8.1455    1.4133   -0.1675 O   0  0  0  0  0
    8.2360    2.6402    0.5481 C   0  0  0  0  0
    2.6440    2.5636    0.2979 C   0  0  0  0  0
    2.6036    2.9370    1.7571 C   0  0  0  0  0
    1.7055    2.6859    2.5453 O   0  0  0  0  0
    3.7112    3.5875    2.1710 O   0  0  0  0  0
    0.3468   -0.2275   -0.6808 H   0  0  0  0  0
    0.4748    0.8499    0.6977 H   0  0  0  0  0
    0.6003   -0.8682    0.9763 H   0  0  0  0  0
    1.6212   -4.0494    1.5322 H   0  0  0  0  0
   -0.6456   -5.0413    1.3868 H   0  0  0  0  0
   -1.2081   -3.1947   -2.4667 H   0  0  0  0  0
    1.0597   -2.2027   -2.3316 H   0  0  0  0  0
    5.7776   -2.3597   -0.5893 H   0  0  0  0  0
    7.8631   -1.0658   -0.5570 H   0  0  0  0  0
    5.6601    2.5587    0.1344 H   0  0  0  0  0
    9.2953    2.9043    0.6240 H   0  0  0  0  0
    7.8439    2.5376    1.5661 H   0  0  0  0  0
    7.7310    3.4488    0.0106 H   0  0  0  0  0
    1.6423    2.7107   -0.1212 H   0  0  0  0  0
    3.2874    3.2722   -0.2373 H   0  0  0  0  0
    3.5647    3.7065    3.1332 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  4  5  2  0  0  0
  4 19  1  0  0  0
  5 16  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 29  1  0  0  0
 11 12  2  0  0  0
 11 30  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 31  1  0  0  0
 14 32  1  0  0  0
 16 17  2  0  0  0
 16 33  1  0  0  0
 17 18  1  0  0  0
 17 34  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 19 35  1  0  0  0
 20 21  1  0  0  0
 21 36  1  0  0  0
 21 37  1  0  0  0
 21 38  1  0  0  0
 22 23  1  0  0  0
 22 39  1  0  0  0
 22 40  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 41  1  0  0  0
M  END

>  <Chemical Name>
indomethacin

>  <PubChem CID>
3715

>  <Formula>
C19H16ClNO4

>  <Molecular Weight>
357.790000

>  <IUPAC Name>
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid

>  <XlogP>
4.300

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O

>  <Isomeric SMILES>
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)

>  <InChI Key>
CGIGDMFJXJATDK-UHFFFAOYSA-N

