
 SCHEMBL2714472

 49 51  0  0  0  0  0  0  0  0999 V2000
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    3.3884   -3.8148   -1.1169 O   0  0  0  0  0
    3.3274   -4.2464   -3.3655 N   0  0  0  0  0
    4.1386   -5.4623   -3.2228 C   0  0  0  0  0
    3.5212   -6.6579   -3.9724 C   0  0  0  0  0
    3.2204   -6.3356   -5.3871 N   0  0  0  0  0
    2.4401   -5.0918   -5.5447 C   0  0  0  0  0
    3.0057   -3.8940   -4.7553 C   0  0  0  0  0
    4.3418   -6.4422   -6.2200 C   0  0  0  0  0
    4.9707   -5.3349   -6.6603 N   0  0  0  0  0
    6.0809   -5.4548   -7.4615 C   0  0  0  0  0
    6.5314   -6.7060   -7.8950 C   0  0  0  0  0
    5.8645   -7.8434   -7.4457 C   0  0  0  0  0
    4.7756   -7.7105   -6.5907 C   0  0  0  0  0
    7.8249   -6.9533   -9.0125 Cl  0  0  0  0  0
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    8.0916   -4.1639   -7.8928 N   0  0  0  0  0
    1.6088   -1.8661   -0.2219 O   0  0  0  0  0
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    4.3048   -0.2797   -1.4829 H   0  0  0  0  0
    1.3967    0.6989   -0.7326 H   0  0  0  0  0
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    6.1799   -8.8336   -7.7634 H   0  0  0  0  0
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    9.7937   -3.0552   -8.2447 H   0  0  0  0  0
    2.1239   -2.6688    0.0067 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL2714472

>  <PubChem CID>
67509168

>  <Formula>
C19H23ClN4O2

>  <Molecular Weight>
374.869000

>  <IUPAC Name>
1-[4-(5-chloro-6-pyridin-2-ylpyridin-2-yl)piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(CC(=O)N1CCN(CC1)C2=NC(=C(C=C2)Cl)C3=CC=CC=N3)O

>  <Isomeric SMILES>
CC(C)(CC(=O)N1CCN(CC1)C2=NC(=C(C=C2)Cl)C3=CC=CC=N3)O

>  <InChI Std. ID>
InChI=1S/C19H23ClN4O2/c1-19(2,26)13-17(25)24-11-9-23(10-12-24)16-7-6-14(20)18(22-16)15-5-3-4-8-21-15/h3-8,26H,9-13H2,1-2H3

>  <InChI Key>
ASWVFCLTLBSMFB-UHFFFAOYSA-N

