
 CHEMBL133935

 46 47  0  0  0  0  0  0  0  0999 V2000
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    3.0424    1.2216   -0.3880 C   0  0  0  0  0
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    4.9403    2.6520   -0.1061 C   0  0  0  0  0
    6.4224    2.8361    0.0387 C   0  0  0  0  0
    6.9084    3.7044    1.1683 C   0  0  0  0  0
    7.2443    2.2290    1.1641 C   0  0  0  0  0
    8.6691    1.7747    0.9013 C   0  0  0  0  0
    8.9332    0.5006    0.3703 C   0  0  0  0  0
   10.2393    0.0392    0.1597 C   0  0  0  0  0
   11.3186    0.8775    0.4339 C   0  0  0  0  0
   11.0885    2.1460    0.9601 C   0  0  0  0  0
    9.7837    2.5763    1.2057 C   0  0  0  0  0
   10.3441   -1.2335   -0.3352 O   0  0  0  0  0
   11.5688   -1.9028   -0.0489 C   0  0  0  0  0
    0.4945   -1.1248   -0.6119 H   0  0  0  0  0
    0.5170    0.5041   -1.3072 H   0  0  0  0  0
    0.5739    0.2901    0.4531 H   0  0  0  0  0
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    6.9049    2.9621   -0.9248 H   0  0  0  0  0
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    9.6391    3.5619    1.6408 H   0  0  0  0  0
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   11.8115   -1.8549    1.0183 H   0  0  0  0  0
   12.3879   -1.5010   -0.6548 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL133935

>  <PubChem CID>
44355426

>  <Formula>
C17H27NO

>  <Molecular Weight>
261.409000

>  <IUPAC Name>
N-[[(1R,2S)-2-(3-methoxyphenyl)cyclopropyl]methyl]-N-propylpropan-1-amine

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCN(CCC)CC1CC1C2=CC(=CC=C2)OC

>  <Isomeric SMILES>
CCCN(CCC)C[C@@H]1C[C@@H]1C2=CC(=CC=C2)OC

>  <InChI Std. ID>
InChI=1S/C17H27NO/c1-4-9-18(10-5-2)13-15-12-17(15)14-7-6-8-16(11-14)19-3/h6-8,11,15,17H,4-5,9-10,12-13H2,1-3H3/t15-,17+/m0/s1

>  <InChI Key>
PRZUNIFUWYUHCO-DOTOQJQBSA-N

