
 Pizotifen

 42 45  0  0  0  0  0  0  0  0999 V2000
    0.8893    0.0373    0.2543 C   0  0  0  0  0
    2.3339    0.0439    0.0351 N   0  0  0  0  0
    2.8185   -1.2575   -0.4645 C   0  0  0  0  0
    2.5198   -1.5324   -1.9495 C   0  0  0  0  0
    3.0735   -0.4032   -2.8123 C   0  0  0  0  0
    3.9806   -0.5412   -3.8188 C   0  0  0  0  0
    4.4362    0.5639   -4.6407 C   0  0  0  0  0
    4.4182    0.5328   -6.0283 C   0  0  0  0  0
    4.0101   -0.5584   -6.9894 C   0  0  0  0  0
    3.2435   -1.7330   -6.3716 C   0  0  0  0  0
    4.0781   -2.5062   -5.3755 C   0  0  0  0  0
    4.5123   -3.8079   -5.6708 C   0  0  0  0  0
    5.3271   -4.5019   -4.7751 C   0  0  0  0  0
    5.7339   -3.8996   -3.5868 C   0  0  0  0  0
    5.3123   -2.6064   -3.2827 C   0  0  0  0  0
    4.4585   -1.9139   -4.1558 C   0  0  0  0  0
    5.0108    2.0055   -6.6947 S   0  0  0  0  0
    5.3558    2.6471   -5.1534 C   0  0  0  0  0
    5.0309    1.7683   -4.1463 C   0  0  0  0  0
    2.4447    0.9050   -2.3555 C   0  0  0  0  0
    2.7478    1.1397   -0.8634 C   0  0  0  0  0
    0.5668    0.9879    0.6938 H   0  0  0  0  0
    0.6170   -0.7430    0.9743 H   0  0  0  0  0
    0.3123   -0.1282   -0.6606 H   0  0  0  0  0
    2.4104   -2.0709    0.1483 H   0  0  0  0  0
    3.9054   -1.2942   -0.3108 H   0  0  0  0  0
    2.9096   -2.5189   -2.2085 H   0  0  0  0  0
    1.4364   -1.6007   -2.1119 H   0  0  0  0  0
    3.3798   -0.1226   -7.7752 H   0  0  0  0  0
    4.9162   -0.9390   -7.4831 H   0  0  0  0  0
    2.3179   -1.3913   -5.8919 H   0  0  0  0  0
    2.9279   -2.4040   -7.1810 H   0  0  0  0  0
    4.2252   -4.2864   -6.6040 H   0  0  0  0  0
    5.6556   -5.5111   -5.0115 H   0  0  0  0  0
    6.3793   -4.4366   -2.8968 H   0  0  0  0  0
    5.6385   -2.1414   -2.3552 H   0  0  0  0  0
    5.7922    3.6316   -5.0579 H   0  0  0  0  0
    5.1991    1.9888   -3.0993 H   0  0  0  0  0
    2.7751    1.7744   -2.9260 H   0  0  0  0  0
    1.3605    0.8522   -2.5171 H   0  0  0  0  0
    3.8301    1.2835   -0.7418 H   0  0  0  0  0
    2.2910    2.0829   -0.5391 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2 21  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5 20  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 16  1  0  0  0
  7  8  2  0  0  0
  7 19  1  0  0  0
  8  9  1  0  0  0
  8 17  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 10 32  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 13 14  2  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 15 16  2  0  0  0
 15 36  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 37  1  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 20 40  1  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
M  END

>  <Chemical Name>
Pizotifen

>  <PubChem CID>
27400

>  <Formula>
C19H21NS

>  <Molecular Weight>
295.444000

>  <IUPAC Name>
4-(4,5-dihydrobenzo[1,2]cyclohepta[3,4-b]thiophen-10-ylidene)-1-methylpiperidine

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CN1CCC(=C2C3=C(CCC4=CC=CC=C42)SC=C3)CC1

>  <Isomeric SMILES>
CN1CCC(=C2C3=C(CCC4=CC=CC=C42)SC=C3)CC1

>  <InChI Std. ID>
InChI=1S/C19H21NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-5,10,13H,6-9,11-12H2,1H3

>  <InChI Key>
FIADGNVRKBPQEU-UHFFFAOYSA-N

