
 CHEMBL517921

 72 76  0  0  0  0  0  0  0  0999 V2000
    1.9984   -1.1035    0.0464 C   0  0  0  0  0
    2.1535    0.2722   -0.4430 N   0  0  0  0  0
    0.9462    0.6292   -1.2286 C   0  0  0  0  0
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    3.5748    0.8392    1.5783 C   0  0  0  0  0
    3.8988    1.8937    2.6248 C   0  0  0  0  0
    3.3321    2.9874    2.6391 O   0  0  0  0  0
    4.8542    1.5455    3.5766 N   0  0  0  0  0
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    8.9718    2.5009    3.5688 C   0  0  0  0  0
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   11.3628    1.9577    3.4937 C   0  0  0  0  0
   11.6297    3.2015    2.9157 C   0  0  0  0  0
   10.5896    4.1021    2.6732 C   0  0  0  0  0
    9.2763    3.7501    3.0057 C   0  0  0  0  0
   13.0053    3.5643    2.5572 N   0  0  0  0  0
   13.1927    4.6715    2.0327 O   0  0  0  0  0
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    2.9298   -1.4774    0.4834 H   0  0  0  0  0
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    1.1984   -1.1864    0.7906 H   0  0  0  0  0
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    0.7646   -0.1743   -1.9537 H   0  0  0  0  0
    1.9384    1.8852   -2.6738 H   0  0  0  0  0
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   -2.3648    0.5420   -2.9601 H   0  0  0  0  0
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    0.3884    0.2212   -7.0656 H   0  0  0  0  0
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    1.1122    5.8350   -5.6028 H   0  0  0  0  0
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    4.4694    0.6770    0.9667 H   0  0  0  0  0
    3.3266   -0.0791    2.1214 H   0  0  0  0  0
    5.4800   -0.3019    2.7163 H   0  0  0  0  0
    5.9252   -0.0294    4.4004 H   0  0  0  0  0
    7.9032    0.1725    2.9432 H   0  0  0  0  0
    7.1052    1.4090    1.9492 H   0  0  0  0  0
    6.9987    3.8466    4.8790 H   0  0  0  0  0
    6.4867    3.7223    3.1739 H   0  0  0  0  0
    5.4071    2.0578    5.5129 H   0  0  0  0  0
    4.5538    3.3489    4.6562 H   0  0  0  0  0
    9.8479    0.6560    4.2799 H   0  0  0  0  0
   12.1584    1.2456    3.7020 H   0  0  0  0  0
   10.7761    5.0747    2.2222 H   0  0  0  0  0
    8.4951    4.4720    2.7846 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
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 36 38  1  0  0  0
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M  CHG  2  36   1  38  -1
M  END

>  <Chemical Name>
CHEMBL517921

>  <PubChem CID>
44564703

>  <Formula>
C31H34N4O3

>  <Molecular Weight>
510.638000

>  <IUPAC Name>
3-[2-(11H-dibenzo[1,2-a:1',2'-e][7]annulen-11-yl)ethyl-methylamino]-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN(CCC1C2=CC=CC=C2C=CC3=CC=CC=C13)CCC(=O)N4CCN(CC4)C5=CC=C(C=C5)[N+](=O)[O-]

>  <Isomeric SMILES>
CN(CCC1C2=CC=CC=C2C=CC3=CC=CC=C13)CCC(=O)N4CCN(CC4)C5=CC=C(C=C5)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C31H34N4O3/c1-32(18-16-30-28-8-4-2-6-24(28)10-11-25-7-3-5-9-29(25)30)19-17-31(36)34-22-20-33(21-23-34)26-12-14-27(15-13-26)35(37)38/h2-15,30H,16-23H2,1H3

>  <InChI Key>
HYSQHKYRRHCWCP-UHFFFAOYSA-N

