
 CHEMBL142925

 66 70  0  0  0  0  0  0  0  0999 V2000
    3.7972   -3.9205   -3.5970 C   0  0  0  0  0
    4.0215   -2.6891   -2.8387 N   0  0  0  0  0
    5.0060   -1.7747   -3.3305 C   0  0  0  0  0
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    5.9639    0.4231   -3.7101 C   0  0  0  0  0
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    3.2877   -2.5759   -1.6515 C   0  0  0  0  0
    2.4424   -3.4104   -1.3156 O   0  0  0  0  0
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   -4.5563    0.3971   -2.1114 C   0  0  0  0  0
   -8.2675    1.0418   -0.7774 Cl  0  0  0  0  0
   -3.5154   -3.0720   -3.0373 O   0  0  0  0  0
    3.7635    1.7998   -2.6275 C   0  0  0  0  0
    3.8105    2.9614   -2.7193 N   0  0  0  0  0
    3.9155   -3.7419   -4.6706 H   0  0  0  0  0
    2.7812   -4.2990   -3.4462 H   0  0  0  0  0
    4.5015   -4.6840   -3.2518 H   0  0  0  0  0
    6.2277   -3.3828   -4.1569 H   0  0  0  0  0
    7.9549   -1.9476   -5.0866 H   0  0  0  0  0
    7.8286    0.5098   -4.7870 H   0  0  0  0  0
    5.9718    1.5084   -3.6174 H   0  0  0  0  0
    4.0135    1.8543   -0.1591 H   0  0  0  0  0
    4.0632    1.1226    2.1477 H   0  0  0  0  0
    3.7832   -1.2736    2.7268 H   0  0  0  0  0
    3.4410   -2.9318    0.9349 H   0  0  0  0  0
    2.2167   -1.1267   -3.3874 H   0  0  0  0  0
    2.4624    0.3069   -4.3287 H   0  0  0  0  0
    1.1443    1.6404   -2.6669 H   0  0  0  0  0
    0.9341    0.2197   -1.6652 H   0  0  0  0  0
   -0.0109    0.6368   -4.5386 H   0  0  0  0  0
   -1.0320    0.7266   -3.1157 H   0  0  0  0  0
    0.0437   -1.7606   -1.6828 H   0  0  0  0  0
   -0.7201   -3.0071   -2.6084 H   0  0  0  0  0
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   -2.0263   -0.5035   -1.4605 H   0  0  0  0  0
   -3.5894   -1.4415   -4.9974 H   0  0  0  0  0
   -2.9225   -0.0003   -4.2506 H   0  0  0  0  0
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   -7.7156   -1.7034   -1.3411 H   0  0  0  0  0
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   -3.6830    1.0138   -2.3135 H   0  0  0  0  0
   -2.6981   -3.5135   -3.3186 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 16  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  5  6  2  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7  8  2  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 18  1  0  0  0
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 24 34  1  0  0  0
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 29 30  2  0  0  0
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 30 31  1  0  0  0
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 31 64  1  0  0  0
 32 65  1  0  0  0
 34 66  1  0  0  0
 35 36  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL142925

>  <PubChem CID>
10649043

>  <Formula>
C30H30ClN3O2

>  <Molecular Weight>
500.039000

>  <IUPAC Name>
11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-5-methyl-6-oxobenzo[c][1]benzazepine-11-carbonitrile

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1C2=CC=CC=C2C(C3=CC=CC=C3C1=O)(CCCN4CCC(CC4)(C5=CC=C(C=C5)Cl)O)C#N

>  <Isomeric SMILES>
CN1C2=CC=CC=C2C(C3=CC=CC=C3C1=O)(CCCN4CCC(CC4)(C5=CC=C(C=C5)Cl)O)C#N

>  <InChI Std. ID>
InChI=1S/C30H30ClN3O2/c1-33-27-10-5-4-9-26(27)29(21-32,25-8-3-2-7-24(25)28(33)35)15-6-18-34-19-16-30(36,17-20-34)22-11-13-23(31)14-12-22/h2-5,7-14,36H,6,15-20H2,1H3

>  <InChI Key>
CBUFKJIVRCPPNA-UHFFFAOYSA-N

