
 ketotifen

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.8700    0.0546    0.2462 C   0  0  0  0  0
    2.3147    0.0589    0.0278 N   0  0  0  0  0
    2.8001   -1.2460   -0.4604 C   0  0  0  0  0
    2.5031   -1.5313   -1.9437 C   0  0  0  0  0
    3.0567   -0.4083   -2.8130 C   0  0  0  0  0
    3.9644   -0.5541   -3.8159 C   0  0  0  0  0
    4.4310    0.5416   -4.6407 C   0  0  0  0  0
    4.3864    0.5178   -6.0286 C   0  0  0  0  0
    3.8862   -0.5100   -6.9463 C   0  0  0  0  0
    3.9331   -0.3995   -8.1774 O   0  0  0  0  0
    3.2197   -1.7445   -6.3562 C   0  0  0  0  0
    4.0889   -2.5029   -5.3805 C   0  0  0  0  0
    4.5575   -3.7867   -5.6952 C   0  0  0  0  0
    5.3844   -4.4760   -4.8062 C   0  0  0  0  0
    5.7667   -3.8855   -3.6040 C   0  0  0  0  0
    5.3122   -2.6079   -3.2811 C   0  0  0  0  0
    4.4506   -1.9220   -4.1500 C   0  0  0  0  0
    5.0440    1.9625   -6.6920 S   0  0  0  0  0
    5.4346    2.5834   -5.1531 C   0  0  0  0  0
    5.0786    1.7184   -4.1451 C   0  0  0  0  0
    2.4357    0.9072   -2.3665 C   0  0  0  0  0
    2.7322    1.1498   -0.8743 C   0  0  0  0  0
    0.5479    1.0080    0.6796 H   0  0  0  0  0
    0.5966   -0.7211    0.9703 H   0  0  0  0  0
    0.2942   -0.1156   -0.6686 H   0  0  0  0  0
    2.3912   -2.0548    0.1580 H   0  0  0  0  0
    3.8869   -1.2815   -0.3050 H   0  0  0  0  0
    2.8965   -2.5184   -2.1961 H   0  0  0  0  0
    1.4202   -1.6020   -2.1070 H   0  0  0  0  0
    2.2746   -1.4511   -5.8837 H   0  0  0  0  0
    2.9432   -2.4031   -7.1898 H   0  0  0  0  0
    4.2881   -4.2587   -6.6384 H   0  0  0  0  0
    5.7402   -5.4724   -5.0587 H   0  0  0  0  0
    6.4217   -4.4186   -2.9201 H   0  0  0  0  0
    5.6263   -2.1503   -2.3459 H   0  0  0  0  0
    5.9183    3.5461   -5.0612 H   0  0  0  0  0
    5.2677    1.9260   -3.0988 H   0  0  0  0  0
    2.7793    1.7697   -2.9406 H   0  0  0  0  0
    1.3521    0.8617   -2.5338 H   0  0  0  0  0
    3.8140    1.2941   -0.7490 H   0  0  0  0  0
    2.2739    2.0949   -0.5571 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 22  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5 21  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 17  1  0  0  0
  7  8  2  0  0  0
  7 20  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 14 15  2  0  0  0
 14 33  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 16 17  2  0  0  0
 16 35  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 36  1  0  0  0
 20 37  1  0  0  0
 21 22  1  0  0  0
 21 38  1  0  0  0
 21 39  1  0  0  0
 22 40  1  0  0  0
 22 41  1  0  0  0
M  END

>  <Chemical Name>
ketotifen

>  <PubChem CID>
3827

>  <Formula>
C19H19NOS

>  <Molecular Weight>
309.427000

>  <IUPAC Name>
10-(1-methylpiperidin-4-ylidene)-5H-benzo[1,2]cyclohepta[3,4-b]thiophen-4-one

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1

>  <Isomeric SMILES>
CN1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1

>  <InChI Std. ID>
InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3

>  <InChI Key>
ZCVMWBYGMWKGHF-UHFFFAOYSA-N

