
 CHEMBL544372

 54 56  0  0  0  0  0  0  0  0999 V2000
   -0.2646   -3.9971   -0.9580 C   0  0  0  0  0
    0.5213   -4.4090    0.2858 C   0  0  0  0  0
    1.1639   -3.5186   -0.7649 C   0  0  0  0  0
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    2.5277   -1.5025   -0.1462 N   0  0  0  0  0
    3.6129   -1.7800   -1.1195 C   0  0  0  0  0
    3.4873   -0.9167   -2.3916 C   0  0  0  0  0
    3.4876    0.5889   -2.0509 C   0  0  0  0  0
    2.3670    0.8497   -1.0153 C   0  0  0  0  0
    2.5090   -0.0654    0.2202 C   0  0  0  0  0
    4.8995    1.0535   -1.5940 C   0  0  0  0  0
    5.0591    2.5483   -1.3902 C   0  0  0  0  0
    4.1069    3.2938   -1.5731 O   0  0  0  0  0
    6.3706    3.1290   -0.9747 C   0  0  0  0  0
    6.4739    4.4998   -0.6914 C   0  0  0  0  0
    7.6906    5.0579   -0.2918 C   0  0  0  0  0
    8.8521    4.2617   -0.1794 C   0  0  0  0  0
    8.7418    2.8854   -0.4754 C   0  0  0  0  0
    7.5199    2.3279   -0.8581 C   0  0  0  0  0
   10.1689    4.8616    0.2454 C   0  0  0  0  0
   10.2190    6.0937    0.9402 C   0  0  0  0  0
   11.4424    6.6406    1.3377 C   0  0  0  0  0
   12.6351    5.9825    1.0449 C   0  0  0  0  0
   12.6103    4.7714    0.3571 C   0  0  0  0  0
   11.3930    4.2088   -0.0369 C   0  0  0  0  0
    1.0570    3.4137    2.7327 Br  0  0  0  0  0
   -0.4448   -4.9476   -1.5039 H   0  0  0  0  0
   -1.1267   -3.4240   -0.5543 H   0  0  0  0  0
    1.1242   -5.3420    0.2684 H   0  0  0  0  0
    0.4450   -3.8084    1.2168 H   0  0  0  0  0
    1.7362   -3.9645   -1.6054 H   0  0  0  0  0
    0.4514   -1.7136    0.2361 H   0  0  0  0  0
    0.8440   -1.5093   -1.4898 H   0  0  0  0  0
    3.6398   -2.8520   -1.3938 H   0  0  0  0  0
    4.5904   -1.5919   -0.6292 H   0  0  0  0  0
    4.3122   -1.1528   -3.0981 H   0  0  0  0  0
    2.5403   -1.1750   -2.9088 H   0  0  0  0  0
    3.2609    1.1516   -2.9837 H   0  0  0  0  0
    2.3410    1.9093   -0.6968 H   0  0  0  0  0
    1.3875    0.6516   -1.4972 H   0  0  0  0  0
    3.4447    0.1846    0.7631 H   0  0  0  0  0
    1.6796    0.1418    0.9316 H   0  0  0  0  0
    5.6215    0.7574   -2.3858 H   0  0  0  0  0
    5.1912    0.5496   -0.6523 H   0  0  0  0  0
    5.6075    5.1444   -0.7743 H   0  0  0  0  0
    7.7123    6.1181   -0.0951 H   0  0  0  0  0
    9.5878    2.2213   -0.3931 H   0  0  0  0  0
    7.4837    1.2674   -1.0646 H   0  0  0  0  0
    9.3217    6.6323    1.2019 H   0  0  0  0  0
   11.4636    7.5786    1.8775 H   0  0  0  0  0
   13.5800    6.4119    1.3516 H   0  0  0  0  0
   13.5384    4.2646    0.1255 H   0  0  0  0  0
   11.4253    3.2768   -0.5788 H   0  0  0  0  0
    1.8872    2.8722    1.5706 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
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  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 16 17  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL544372

>  <PubChem CID>
11742509

>  <Formula>
C23H28BrNO

>  <Molecular Weight>
414.387000

>  <IUPAC Name>
2-[1-(cyclopropylmethyl)piperidin-4-yl]-1-(4-phenylphenyl)ethanone;hydrobromide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CC1CN2CCC(CC2)CC(=O)C3=CC=C(C=C3)C4=CC=CC=C4.Br

>  <Isomeric SMILES>
C1CC1CN2CCC(CC2)CC(=O)C3=CC=C(C=C3)C4=CC=CC=C4.Br

>  <InChI Std. ID>
InChI=1S/C23H27NO.BrH/c25-23(16-18-12-14-24(15-13-18)17-19-6-7-19)22-10-8-21(9-11-22)20-4-2-1-3-5-20;/h1-5,8-11,18-19H,6-7,12-17H2;1H

>  <InChI Key>
GAVAABUMEPVDJB-UHFFFAOYSA-N

