
 CHEMBL1209190

 62 66  0  0  0  0  0  0  0  0999 V2000
    3.0286    0.6920   -2.7653 C   0  0  0  0  0
    1.8167    1.1573   -1.9504 C   0  0  0  0  0
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    3.0178    2.5991   -0.3422 C   0  0  0  0  0
    4.2284    2.3743    0.2181 N   0  0  0  0  0
    5.1017    3.3924    0.4849 N   0  0  0  0  0
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    1.3557    4.2800   -1.1735 C   0  0  0  0  0
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    5.7660    5.6546    0.6542 C   0  0  0  0  0
    5.3670    6.7403    1.4560 C   0  0  0  0  0
    6.2960    7.6533    1.9652 C   0  0  0  0  0
    7.6602    7.4912    1.7068 C   0  0  0  0  0
    8.0738    6.4094    0.9204 C   0  0  0  0  0
    7.1396    5.5020    0.4072 C   0  0  0  0  0
    8.6700    8.4650    2.2594 C   0  0  0  0  0
    9.1135    9.4859    1.2330 C   0  0  0  0  0
   10.0228    9.2927    0.4322 O   0  0  0  0  0
    8.4311   10.6688    1.2434 N   0  0  0  0  0
    1.3257   -2.2777   -1.8817 C   0  0  0  0  0
    1.1649   -2.3610   -3.0984 O   0  0  0  0  0
    1.8361   -3.4845   -1.1905 C   0  0  0  0  0
    2.9136   -4.1607   -1.7767 C   0  0  0  0  0
    3.4194   -5.3181   -1.1861 C   0  0  0  0  0
    2.8449   -5.8060   -0.0131 C   0  0  0  0  0
    1.7513   -5.1519    0.5578 C   0  0  0  0  0
    1.2327   -4.0003   -0.0394 C   0  0  0  0  0
    3.7944    1.4728   -2.8146 H   0  0  0  0  0
    2.7272    0.4605   -3.7928 H   0  0  0  0  0
    3.4979   -0.2048   -2.3505 H   0  0  0  0  0
    1.4037    2.0265   -2.4691 H   0  0  0  0  0
    0.3978   -0.1682   -2.9606 H   0  0  0  0  0
   -0.1988    0.4983   -1.4417 H   0  0  0  0  0
    0.5957   -0.4777    0.7392 H   0  0  0  0  0
    1.8910   -1.6798    0.7190 H   0  0  0  0  0
    2.6914    0.5892    1.3229 H   0  0  0  0  0
    3.5197   -0.0934   -0.0906 H   0  0  0  0  0
    3.9744    7.0820   -0.8871 H   0  0  0  0  0
    1.7796    7.5787   -1.8386 H   0  0  0  0  0
    0.0538    5.8006   -1.9759 H   0  0  0  0  0
    0.5666    3.5329   -1.2236 H   0  0  0  0  0
    4.3168    6.8735    1.7113 H   0  0  0  0  0
    5.9419    8.4769    2.5805 H   0  0  0  0  0
    9.1311    6.2590    0.7064 H   0  0  0  0  0
    7.4949    4.6572   -0.1815 H   0  0  0  0  0
    9.5564    7.9278    2.6185 H   0  0  0  0  0
    8.2626    8.9814    3.1376 H   0  0  0  0  0
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    8.6612   11.3315    0.5140 H   0  0  0  0  0
    3.3510   -3.7888   -2.7011 H   0  0  0  0  0
    4.2545   -5.8408   -1.6457 H   0  0  0  0  0
    3.2405   -6.7081    0.4479 H   0  0  0  0  0
    1.2972   -5.5489    1.4623 H   0  0  0  0  0
    0.3602   -3.5174    0.3918 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 17  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
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 35 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1209190

>  <PubChem CID>
49862270

>  <Formula>
C28H27N5O2

>  <Molecular Weight>
465.557000

>  <IUPAC Name>
2-[4-[4-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]phthalazin-1-yl]phenyl]acetamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CN(CCN1C2=NN=C(C3=CC=CC=C32)C4=CC=C(C=C4)CC(=O)N)C(=O)C5=CC=CC=C5

>  <Isomeric SMILES>
C[C@@H]1CN(CCN1C2=NN=C(C3=CC=CC=C32)C4=CC=C(C=C4)CC(=O)N)C(=O)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C28H27N5O2/c1-19-18-32(28(35)22-7-3-2-4-8-22)15-16-33(19)27-24-10-6-5-9-23(24)26(30-31-27)21-13-11-20(12-14-21)17-25(29)34/h2-14,19H,15-18H2,1H3,(H2,29,34)/t19-/m1/s1

>  <InChI Key>
CHFXIDUMOCYPOA-LJQANCHMSA-N

