
 CHEMBL460934

 63 66  0  0  0  0  0  0  0  0999 V2000
    3.8482   -0.9510    0.0332 C   0  0  0  0  0
    3.0478   -0.0514   -0.8068 N   0  0  0  0  0
    1.6451   -0.5314   -0.9062 C   0  0  0  0  0
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    3.0331    1.3218   -0.2400 C   0  0  0  0  0
    4.3923    2.0329   -0.2799 C   0  0  0  0  0
    4.3040    3.4196    0.3357 C   0  0  0  0  0
    3.2284    3.8895    0.7071 O   0  0  0  0  0
    5.4953    4.1116    0.4908 N   0  0  0  0  0
    6.7437    3.8228   -0.2282 C   0  0  0  0  0
    7.0230    4.8985   -1.3037 C   0  0  0  0  0
    6.9723    6.2580   -0.7014 N   0  0  0  0  0
    5.7022    6.5306    0.0166 C   0  0  0  0  0
    5.4695    5.4508    1.0899 C   0  0  0  0  0
    7.4879    7.2635   -1.5281 C   0  0  0  0  0
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    8.6476    9.2832   -3.1235 C   0  0  0  0  0
    7.2731    9.2946   -2.8739 C   0  0  0  0  0
    6.7059    8.2912   -2.0773 C   0  0  0  0  0
    9.2514   10.3418   -3.9414 N   0  0  0  0  0
    8.4995   11.2100   -4.4068 O   0  0  0  0  0
   10.4773   10.3058   -4.1196 O   0  0  0  0  0
    4.8934   -0.6298    0.0769 H   0  0  0  0  0
    3.8871   -1.9618   -0.3834 H   0  0  0  0  0
    3.4616   -1.0122    1.0572 H   0  0  0  0  0
    1.0691    0.2183   -1.4643 H   0  0  0  0  0
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    2.0333   -2.6539   -1.1191 H   0  0  0  0  0
    1.8896   -1.7815   -2.6522 H   0  0  0  0  0
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   -5.6568   -1.5593   -0.7849 H   0  0  0  0  0
   -5.9362   -3.8077   -1.7950 H   0  0  0  0  0
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   -1.5065   -5.2071   -2.9354 H   0  0  0  0  0
    0.7280   -4.2318   -2.7075 H   0  0  0  0  0
    2.6464    1.3046    0.7874 H   0  0  0  0  0
    2.3336    1.9349   -0.8258 H   0  0  0  0  0
    4.7219    2.1259   -1.3209 H   0  0  0  0  0
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    6.2713    5.4848    1.8375 H   0  0  0  0  0
    4.5250    5.6367    1.6112 H   0  0  0  0  0
    9.5077    6.5133   -1.3658 H   0  0  0  0  0
   10.5262    8.2504   -2.7622 H   0  0  0  0  0
    6.6294   10.0705   -3.2826 H   0  0  0  0  0
    5.6326    8.3265   -1.9085 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2 15  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5 14  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 10  2  0  0  0
  9 43  1  0  0  0
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 26 27  1  0  0  0
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 29 30  2  0  0  0
 29 62  1  0  0  0
 30 63  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
M  CHG  2  31   1  33  -1
M  END

>  <Chemical Name>
CHEMBL460934

>  <PubChem CID>
44564786

>  <Formula>
C26H30N4O3

>  <Molecular Weight>
446.551000

>  <IUPAC Name>
3-[methyl(2-naphthalen-2-ylethyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN(CCC1=CC2=CC=CC=C2C=C1)CCC(=O)N3CCN(CC3)C4=CC=C(C=C4)[N+](=O)[O-]

>  <Isomeric SMILES>
CN(CCC1=CC2=CC=CC=C2C=C1)CCC(=O)N3CCN(CC3)C4=CC=C(C=C4)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C26H30N4O3/c1-27(14-12-21-6-7-22-4-2-3-5-23(22)20-21)15-13-26(31)29-18-16-28(17-19-29)24-8-10-25(11-9-24)30(32)33/h2-11,20H,12-19H2,1H3

>  <InChI Key>
AHFRNOMKDNFCHT-UHFFFAOYSA-N

