
 CHEMBL1396550

 56 59  0  0  0  0  0  0  0  0999 V2000
    0.9359    2.7115   -0.8325 C   0  0  0  0  0
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    6.5485    1.0840   -0.4033 C   0  0  0  0  0
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    9.1108   -1.4796    0.7641 C   0  0  0  0  0
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    8.2710   -2.5068    1.1352 N   0  0  0  0  0
    8.7289   -3.6560    1.9074 C   0  0  0  0  0
    8.8162   -3.3196    3.4031 C   0  0  0  0  0
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    6.5490   -4.3621    3.8051 C   0  0  0  0  0
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    7.8113   -4.8633    1.6708 C   0  0  0  0  0
    6.6210    3.1592   -2.2753 S   0  0  0  0  0
    6.2337    4.1881   -0.8680 C   0  0  0  0  0
    5.3982    3.7650    0.1752 C   0  0  0  0  0
    5.1902    4.5943    1.2879 C   0  0  0  0  0
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    6.8204    5.4578   -0.7996 C   0  0  0  0  0
    5.5359    6.7503    2.5387 C   0  0  0  0  0
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    0.6227    3.5062   -0.1478 H   0  0  0  0  0
    0.5882    1.7546   -0.4301 H   0  0  0  0  0
    2.7577    3.6604   -1.4599 H   0  0  0  0  0
    2.7271    1.9207   -1.7182 H   0  0  0  0  0
    2.8540    1.5521    0.7735 H   0  0  0  0  0
    2.8799    3.2921    1.0221 H   0  0  0  0  0
    9.2350    1.9583   -2.3366 H   0  0  0  0  0
   10.2596    0.0945   -1.0845 H   0  0  0  0  0
    6.5492   -0.4881    1.0414 H   0  0  0  0  0
    7.2947   -2.4664    0.8786 H   0  0  0  0  0
    9.7352   -3.9054    1.5493 H   0  0  0  0  0
    9.4060   -2.4092    3.5614 H   0  0  0  0  0
    9.3450   -4.1319    3.9185 H   0  0  0  0  0
    7.5563   -2.9866    5.1228 H   0  0  0  0  0
    6.9533   -2.2501    3.6423 H   0  0  0  0  0
    6.9581   -5.2253    4.3443 H   0  0  0  0  0
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    5.8626   -5.6262    2.1996 H   0  0  0  0  0
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    8.2910   -5.7599    2.0832 H   0  0  0  0  0
    7.6840   -5.0373    0.5954 H   0  0  0  0  0
    4.5632    4.2587    2.1110 H   0  0  0  0  0
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    7.4659    5.8103   -1.6017 H   0  0  0  0  0
    6.3517    7.4676    2.6756 H   0  0  0  0  0
    5.4586    6.1656    3.4614 H   0  0  0  0  0
    4.6031    7.3025    2.3883 H   0  0  0  0  0
  1  2  1  0  0  0
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  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4 23  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 21  1  0  0  0
  8  9  2  0  0  0
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  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1396550

>  <PubChem CID>
16034061

>  <Formula>
C24H28N2OS

>  <Molecular Weight>
392.561000

>  <IUPAC Name>
N-cyclohexyl-8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCC1=NC2=C(C=CC(=C2)C(=O)NC3CCCCC3)SC4=C1C=C(C=C4)C

>  <Isomeric SMILES>
CCCC1=NC2=C(C=CC(=C2)C(=O)NC3CCCCC3)SC4=C1C=C(C=C4)C

>  <InChI Std. ID>
InChI=1S/C24H28N2OS/c1-3-7-20-19-14-16(2)10-12-22(19)28-23-13-11-17(15-21(23)26-20)24(27)25-18-8-5-4-6-9-18/h10-15,18H,3-9H2,1-2H3,(H,25,27)

>  <InChI Key>
AAFHRLBIEMJBDA-UHFFFAOYSA-N

