
 CHEMBL3952251

 47 48  0  0  0  0  0  0  0  0999 V2000
    1.0159   -1.4842    0.7077 C   0  0  0  0  0
    1.8690   -1.1352   -0.5145 C   0  0  0  0  0
    2.5715    0.1598   -0.3877 N   0  0  0  0  0
    1.7299    1.3755   -0.3969 C   0  0  0  0  0
    0.8498    1.5082    0.8503 C   0  0  0  0  0
   -0.3855    0.6459    0.7871 C   0  0  0  0  0
   -1.6511    1.2667    0.7915 C   0  0  0  0  0
   -2.8177    0.5049    0.7272 C   0  0  0  0  0
   -2.7408   -0.8831    0.6587 C   0  0  0  0  0
   -1.4968   -1.5147    0.6553 C   0  0  0  0  0
   -0.3075   -0.7609    0.7193 C   0  0  0  0  0
    3.7034    0.2683   -1.3435 C   0  0  0  0  0
    3.2775    0.2320   -2.8275 C   0  0  0  0  0
    4.4957    0.3623   -3.7551 C   0  0  0  0  0
    4.1317    0.2989   -5.2259 C   0  0  0  0  0
    2.9612    0.1535   -5.5516 O   0  0  0  0  0
    5.1773    0.4066   -6.2863 C   0  0  0  0  0
    6.5371    0.5857   -5.9583 C   0  0  0  0  0
    7.5010    0.6854   -6.9665 C   0  0  0  0  0
    7.1247    0.6074   -8.3096 C   0  0  0  0  0
    5.7812    0.4289   -8.6477 C   0  0  0  0  0
    4.8120    0.3292   -7.6453 C   0  0  0  0  0
    8.3380    0.7333   -9.5703 Cl  0  0  0  0  0
   -1.3292   -0.2995   -2.8573 Cl  0  0  0  0  0
    1.5876   -1.3028    1.6431 H   0  0  0  0  0
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    2.4106    2.2554   -0.3578 H   0  0  0  0  0
    1.4434    1.3005    1.7666 H   0  0  0  0  0
    0.5305    2.5723    0.9067 H   0  0  0  0  0
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    4.4202   -0.5607   -1.1529 H   0  0  0  0  0
    4.2656    1.2078   -1.1459 H   0  0  0  0  0
    2.5778    1.0662   -3.0434 H   0  0  0  0  0
    2.7740   -0.7321   -3.0496 H   0  0  0  0  0
    5.2042   -0.4653   -3.5337 H   0  0  0  0  0
    4.9957    1.3341   -3.5521 H   0  0  0  0  0
    6.8594    0.6500   -4.9284 H   0  0  0  0  0
    8.5417    0.8238   -6.7019 H   0  0  0  0  0
    5.4864    0.3675   -9.6876 H   0  0  0  0  0
    3.7768    0.1910   -7.9313 H   0  0  0  0  0
   -0.9656    0.9966   -2.5782 H   0  0  0  0  0
  1  2  1  0  0  0
  1 11  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  8  9  2  0  0  0
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  9 10  1  0  0  0
  9 35  1  0  0  0
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 10 36  1  0  0  0
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 24 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3952251

>  <PubChem CID>
134144303

>  <Formula>
C20H23Cl2NO

>  <Molecular Weight>
364.310000

>  <IUPAC Name>
1-(4-chlorophenyl)-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CN(CCC2=CC=CC=C21)CCCC(=O)C3=CC=C(C=C3)Cl.Cl

>  <Isomeric SMILES>
C1CN(CCC2=CC=CC=C21)CCCC(=O)C3=CC=C(C=C3)Cl.Cl

>  <InChI Std. ID>
InChI=1S/C20H22ClNO.ClH/c21-19-9-7-18(8-10-19)20(23)6-3-13-22-14-11-16-4-1-2-5-17(16)12-15-22;/h1-2,4-5,7-10H,3,6,11-15H2;1H

>  <InChI Key>
AXTBQCFVPFLABZ-UHFFFAOYSA-N

