
 SK&F-104078

 41 42  0  0  0  0  0  0  0  0999 V2000
    3.5863   -3.0412    3.9259 C   0  0  0  0  0
    3.9255   -2.3626    2.6267 C   0  0  0  0  0
    4.0069   -2.9716    1.4257 C   0  0  0  0  0
    3.8229   -4.4258    1.1054 C   0  0  0  0  0
    2.6836   -4.5365    0.2500 O   0  0  0  0  0
    2.0862   -5.7696    0.1863 C   0  0  0  0  0
    0.7168   -5.8005   -0.1565 C   0  0  0  0  0
   -0.0336   -4.5155   -0.4567 C   0  0  0  0  0
   -0.5378   -4.4416   -1.9077 C   0  0  0  0  0
   -1.8247   -5.1255   -2.1416 N   0  0  0  0  0
   -1.7317   -6.5893   -1.9928 C   0  0  0  0  0
   -1.4440   -7.0522   -0.5576 C   0  0  0  0  0
    0.0333   -7.0424   -0.2232 C   0  0  0  0  0
    0.7530   -8.2269    0.0168 C   0  0  0  0  0
    2.1137   -8.1830    0.3219 C   0  0  0  0  0
    2.7787   -6.9620    0.4034 C   0  0  0  0  0
    0.0298   -9.7954   -0.0715 Cl  0  0  0  0  0
   -2.3205   -4.7993   -3.4833 C   0  0  0  0  0
    4.1650   -0.8804    2.7528 C   0  0  0  0  0
    2.7351   -2.5402    4.3993 H   0  0  0  0  0
    4.4397   -2.9896    4.6102 H   0  0  0  0  0
    3.3131   -4.0918    3.8145 H   0  0  0  0  0
    4.2400   -2.3641    0.5517 H   0  0  0  0  0
    3.7021   -5.0270    2.0105 H   0  0  0  0  0
    4.7109   -4.7768    0.5667 H   0  0  0  0  0
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    0.6101   -3.6444   -0.2898 H   0  0  0  0  0
   -0.6878   -3.3752   -2.1228 H   0  0  0  0  0
    0.2316   -4.7981   -2.6056 H   0  0  0  0  0
   -1.0025   -7.0152   -2.6949 H   0  0  0  0  0
   -2.7096   -7.0123   -2.2592 H   0  0  0  0  0
   -1.9906   -6.4405    0.1722 H   0  0  0  0  0
   -1.8707   -8.0525   -0.4380 H   0  0  0  0  0
    2.6676   -9.1028    0.4945 H   0  0  0  0  0
    3.8415   -6.9729    0.6227 H   0  0  0  0  0
   -2.4556   -3.7175   -3.5937 H   0  0  0  0  0
   -3.3043   -5.2516   -3.6522 H   0  0  0  0  0
   -1.6410   -5.1459   -4.2701 H   0  0  0  0  0
    3.2581   -0.3789    3.1069 H   0  0  0  0  0
    4.4496   -0.4217    1.8000 H   0  0  0  0  0
    4.9716   -0.6863    3.4673 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2 19  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 16  1  0  0  0
  7  8  1  0  0  0
  7 13  1  0  0  0
  8  9  1  0  0  0
  8 26  1  0  0  0
  8 27  1  0  0  0
  9 10  1  0  0  0
  9 28  1  0  0  0
  9 29  1  0  0  0
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 15 34  1  0  0  0
 16 35  1  0  0  0
 18 36  1  0  0  0
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 19 41  1  0  0  0
M  END

>  <Chemical Name>
SK&F-104078

>  <PubChem CID>
122295

>  <Formula>
C16H22ClNO

>  <Molecular Weight>
279.808000

>  <IUPAC Name>
6-chloro-3-methyl-9-(3-methylbut-2-enoxy)-1,2,4,5-tetrahydro-3-benzazepine

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(=CCOC1=C2CCN(CCC2=C(C=C1)Cl)C)C

>  <Isomeric SMILES>
CC(=CCOC1=C2CCN(CCC2=C(C=C1)Cl)C)C

>  <InChI Std. ID>
InChI=1S/C16H22ClNO/c1-12(2)8-11-19-16-5-4-15(17)13-6-9-18(3)10-7-14(13)16/h4-5,8H,6-7,9-11H2,1-3H3

>  <InChI Key>
MBYSTKNEMJZSIK-UHFFFAOYSA-N

