
 PD-135111

 52 55  0  0  0  0  0  0  0  0999 V2000
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    4.1969    3.4051    2.6758 C   0  0  0  0  0
    3.1455    4.4424    3.1430 C   0  0  0  0  0
    2.3824    3.9715    4.3222 N   0  0  0  0  0
    1.9111    2.5768    4.2324 C   0  0  0  0  0
    3.0337    1.6300    3.7477 C   0  0  0  0  0
    1.4410    4.9168    4.7719 C   0  0  0  0  0
    0.5469    4.6237    5.8062 C   0  0  0  0  0
   -0.3713    5.5793    6.2422 C   0  0  0  0  0
   -0.3750    6.8332    5.6570 C   0  0  0  0  0
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    1.4364    6.1523    4.2170 N   0  0  0  0  0
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    4.1990   -2.9366   -3.2002 C   0  0  0  0  0
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    3.4228   -5.0716   -3.6635 C   0  0  0  0  0
    2.1699   -4.4096   -2.7162 S   0  0  0  0  0
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    3.2724   -0.3726   -3.0768 H   0  0  0  0  0
    2.9022    1.4329   -1.4954 H   0  0  0  0  0
    1.3789    1.1385   -2.3106 H   0  0  0  0  0
    0.6570    1.3356   -0.1204 H   0  0  0  0  0
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    1.7799    0.1173    1.8239 H   0  0  0  0  0
    1.9281    2.6043    1.4250 H   0  0  0  0  0
    3.3610    2.3372    0.4451 H   0  0  0  0  0
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    3.6868    5.3660    3.3873 H   0  0  0  0  0
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    1.5994    2.2054    5.2139 H   0  0  0  0  0
    1.0469    2.5107    3.5593 H   0  0  0  0  0
    3.8095    1.5927    4.5255 H   0  0  0  0  0
    2.6532    0.6049    3.6914 H   0  0  0  0  0
    0.5583    3.6624    6.3051 H   0  0  0  0  0
   -1.0671    5.3439    7.0414 H   0  0  0  0  0
   -1.0659    7.6047    5.9737 H   0  0  0  0  0
    0.6083    8.0400    4.1710 H   0  0  0  0  0
    4.8944   -2.1076   -3.2185 H   0  0  0  0  0
    5.3467   -4.4097   -4.4174 H   0  0  0  0  0
    3.3468   -6.0846   -4.0361 H   0  0  0  0  0
  1  6  1  0  0  0
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  1 27  1  0  0  0
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M  END

>  <Chemical Name>
PD-135111

>  <PubChem CID>
15079637

>  <Formula>
C21H27N3S

>  <Molecular Weight>
353.528000

>  <IUPAC Name>
1-pyridin-2-yl-4-[2-(4-thiophen-2-ylcyclohex-3-en-1-yl)ethyl]piperazine

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC(=CCC1CCN2CCN(CC2)C3=CC=CC=N3)C4=CC=CS4

>  <Isomeric SMILES>
C1CC(=CCC1CCN2CCN(CC2)C3=CC=CC=N3)C4=CC=CS4

>  <InChI Std. ID>
InChI=1S/C21H27N3S/c1-2-11-22-21(5-1)24-15-13-23(14-16-24)12-10-18-6-8-19(9-7-18)20-4-3-17-25-20/h1-5,8,11,17-18H,6-7,9-10,12-16H2

>  <InChI Key>
AAFWZBAPCZZXNP-UHFFFAOYSA-N

