
 MLS001172392

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    3.3284   -0.8052   -0.5910 N   0  0  0  0  0
    3.3796   -1.0501   -2.0404 C   0  0  0  0  0
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    4.3773    2.1496    1.6520 N   0  0  0  0  0
    3.6092    3.2367    1.9982 C   0  0  0  0  0
    2.3846    3.2177    2.0260 O   0  0  0  0  0
    4.3289    4.4916    2.3342 C   0  0  0  0  0
    5.6894    4.5469    2.6537 C   0  0  0  0  0
    6.2788    5.7799    2.9421 C   0  0  0  0  0
    5.4771    6.9170    2.9108 C   0  0  0  0  0
    4.1533    6.8964    2.6272 N   0  0  0  0  0
    3.6095    5.6841    2.3529 C   0  0  0  0  0
    6.0720    8.4992    3.2281 Cl  0  0  0  0  0
    7.9610    5.8183    3.3155 Cl  0  0  0  0  0
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    6.2957    3.6482    2.7021 H   0  0  0  0  0
    2.5425    5.7036    2.1362 H   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS001172392

>  <PubChem CID>
3432723

>  <Formula>
C16H17Cl2N3O

>  <Molecular Weight>
338.232000

>  <IUPAC Name>
5,6-dichloro-N-[2-(dimethylamino)-2-phenylethyl]pyridine-3-carboxamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN(C)C(CNC(=O)C1=CC(=C(N=C1)Cl)Cl)C2=CC=CC=C2

>  <Isomeric SMILES>
CN(C)C(CNC(=O)C1=CC(=C(N=C1)Cl)Cl)C2=CC=CC=C2

>  <InChI Std. ID>
InChI=1S/C16H17Cl2N3O/c1-21(2)14(11-6-4-3-5-7-11)10-20-16(22)12-8-13(17)15(18)19-9-12/h3-9,14H,10H2,1-2H3,(H,20,22)

>  <InChI Key>
AEOFNTZWSKMVEO-UHFFFAOYSA-N

