
 CHEMBL2283384

 61 65  0  0  0  0  0  0  0  0999 V2000
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    1.9663   -2.0580   -0.0969 C   0  0  0  0  0
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    5.2100    1.9413    0.0898 O   0  0  0  0  0
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    8.6710    5.1721    1.6288 C   0  0  0  0  0
    7.5568    5.3109    2.4619 C   0  0  0  0  0
    6.4656    4.4377    2.3396 C   0  0  0  0  0
    5.2782    4.4561    3.2337 C   0  0  0  0  0
    4.1769    3.8322    2.9212 N   0  0  0  0  0
    5.2821    5.1753    4.5497 C   0  0  0  0  0
    4.0893    5.7606    4.9971 C   0  0  0  0  0
    4.0395    6.4204    6.2288 C   0  0  0  0  0
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    6.3698    5.8970    6.5999 C   0  0  0  0  0
    6.4120    5.2144    5.3795 C   0  0  0  0  0
    5.1288    7.4133    8.6697 Br  0  0  0  0  0
    2.5818    1.2647    3.4831 O   0  0  0  0  0
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    0.4978   -3.1115   -4.8077 C   0  0  0  0  0
   -0.4812   -2.3205   -4.2214 C   0  0  0  0  0
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    1.7697   -2.8193    1.9128 H   0  0  0  0  0
    3.0001   -1.6043    1.7603 H   0  0  0  0  0
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   -0.5612   -2.2606    1.9803 H   0  0  0  0  0
    0.4816    1.1468    1.9140 H   0  0  0  0  0
    1.2817    0.6017    0.4409 H   0  0  0  0  0
    3.4766    0.4985    1.8029 H   0  0  0  0  0
    2.0444    3.2194    1.7843 H   0  0  0  0  0
    2.7410    2.4652    0.3375 H   0  0  0  0  0
    7.5783    2.6236   -0.3303 H   0  0  0  0  0
    9.5619    4.0705    0.0027 H   0  0  0  0  0
    9.5209    5.8428    1.7395 H   0  0  0  0  0
    7.5614    6.1204    3.1853 H   0  0  0  0  0
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    3.2449    1.9490    3.7063 H   0  0  0  0  0
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    0.4852   -3.2980   -5.8772 H   0  0  0  0  0
   -1.2677   -1.8863   -4.8326 H   0  0  0  0  0
   -1.2533   -1.4512   -2.4466 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
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  2  3  1  0  0  0
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  2 38  1  0  0  0
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  3 29  1  0  0  0
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  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
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  7 43  1  0  0  0
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  8 28  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
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  9 47  1  0  0  0
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 34 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2283384

>  <PubChem CID>
76327258

>  <Formula>
C27H27BrN4O2

>  <Molecular Weight>
519.443000

>  <IUPAC Name>
4-(4-bromophenyl)-2-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]phthalazin-1-one

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1CC(CN2C(=O)C3=CC=CC=C3C(=N2)C4=CC=C(C=C4)Br)O)C5=CC=CC=C5

>  <Isomeric SMILES>
C1CN(CCN1CC(CN2C(=O)C3=CC=CC=C3C(=N2)C4=CC=C(C=C4)Br)O)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C27H27BrN4O2/c28-21-12-10-20(11-13-21)26-24-8-4-5-9-25(24)27(34)32(29-26)19-23(33)18-30-14-16-31(17-15-30)22-6-2-1-3-7-22/h1-13,23,33H,14-19H2

>  <InChI Key>
AOTOZHGLUQLBFZ-UHFFFAOYSA-N

