
 CHEMBL1259112

 45 48  0  0  0  0  0  0  0  0999 V2000
   -0.0826   -1.8045   -0.8859 C   0  0  0  0  0
    1.2182   -1.7539   -0.2216 N   0  0  0  0  0
    2.1589   -2.7319   -0.7975 C   0  0  0  0  0
    2.6923   -2.3823   -2.2055 C   0  0  0  0  0
    3.1898   -1.0139   -2.3552 N   0  0  0  0  0
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    1.8109   -0.4077   -0.2950 C   0  0  0  0  0
    4.6406   -0.7857   -2.5104 C   0  0  0  0  0
    5.0295   -0.8106   -4.0109 C   0  0  0  0  0
    4.7395   -2.1113   -4.7150 C   0  0  0  0  0
    3.6672   -2.1899   -5.6214 C   0  0  0  0  0
    3.3518   -3.3935   -6.2498 C   0  0  0  0  0
    4.1044   -4.5312   -5.9807 C   0  0  0  0  0
    5.1745   -4.4604   -5.0875 C   0  0  0  0  0
    5.4956   -3.2564   -4.4449 C   0  0  0  0  0
    6.9355   -3.2144   -3.4154 S   0  0  0  0  0
    6.4002   -2.6183   -1.8177 C   0  0  0  0  0
    5.5143   -1.5628   -1.5231 C   0  0  0  0  0
    5.4161   -1.1446   -0.1676 C   0  0  0  0  0
    6.1042   -1.7768    0.8716 C   0  0  0  0  0
    6.9318   -2.8488    0.5754 C   0  0  0  0  0
    7.0842   -3.2509   -0.7529 C   0  0  0  0  0
    5.9633   -1.3142    2.2206 C   0  0  0  0  0
    5.8554   -0.9307    3.3119 N   0  0  0  0  0
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    1.0785    0.3434    0.0272 H   0  0  0  0  0
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    4.4844   -0.0041   -4.5225 H   0  0  0  0  0
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    2.5194   -3.4411   -6.9470 H   0  0  0  0  0
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    4.7832   -0.2928    0.0771 H   0  0  0  0  0
    7.4834   -3.3632    1.3594 H   0  0  0  0  0
    7.7742   -4.0708   -0.9566 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  7  1  0  0  0
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  9 38  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1259112

>  <PubChem CID>
34580

>  <Formula>
C20H21N3S

>  <Molecular Weight>
335.469000

>  <IUPAC Name>
5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)C#N

>  <Isomeric SMILES>
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)C#N

>  <InChI Std. ID>
InChI=1S/C20H21N3S/c1-22-8-10-23(11-9-22)18-13-16-4-2-3-5-19(16)24-20-7-6-15(14-21)12-17(18)20/h2-7,12,18H,8-11,13H2,1H3

>  <InChI Key>
PSBWDCHOGUBLQH-UHFFFAOYSA-N

