
 MLS001183932

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    0.7687   -1.0028    2.3807 C   0  0  0  0  0
    1.3405   -2.3367    2.8262 C   0  0  0  0  0
    0.5486   -3.3742    3.3487 C   0  0  0  0  0
    1.1244   -4.5903    3.7293 C   0  0  0  0  0
    2.4972   -4.7778    3.6017 C   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS001183932

>  <PubChem CID>
23724215

>  <Formula>
C17H18Cl2N4O4

>  <Molecular Weight>
413.255000

>  <IUPAC Name>
2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]pyrimidine;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CN(CCN1CC2=C(C=C(C=C2)Cl)Cl)C3=NC=CC=N3.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
C1CN(CCN1CC2=C(C=C(C=C2)Cl)Cl)C3=NC=CC=N3.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C15H16Cl2N4.C2H2O4/c16-13-3-2-12(14(17)10-13)11-20-6-8-21(9-7-20)15-18-4-1-5-19-15;3-1(4)2(5)6/h1-5,10H,6-9,11H2;(H,3,4)(H,5,6)

>  <InChI Key>
GJIRPOWAHRVHDO-UHFFFAOYSA-N

