
 CHEMBL134331

 46 47  0  0  0  0  0  0  0  0999 V2000
    0.9552    1.2996    1.3308 C   0  0  0  0  0
    2.4637    1.4993    1.2788 C   0  0  0  0  0
    2.9900    1.3530   -0.1552 C   0  0  0  0  0
    4.4557    1.4873   -0.2724 N   0  0  0  0  0
    4.9220    1.0112   -1.5905 C   0  0  0  0  0
    4.4037    1.7656   -2.8233 C   0  0  0  0  0
    5.0111    1.2068   -4.1030 C   0  0  0  0  0
    4.9018    2.8478    0.0652 C   0  0  0  0  0
    6.3873    3.0304   -0.0459 C   0  0  0  0  0
    6.9646    3.8397   -1.1740 C   0  0  0  0  0
    6.9945    4.3963    0.2324 C   0  0  0  0  0
    8.3288    4.5306    0.9414 C   0  0  0  0  0
    8.5627    3.8710    2.1609 C   0  0  0  0  0
    9.7811    3.9901    2.8346 C   0  0  0  0  0
   10.7919    4.7848    2.3051 C   0  0  0  0  0
   10.5855    5.4622    1.1047 C   0  0  0  0  0
    9.3694    5.3320    0.4241 C   0  0  0  0  0
    9.0935    6.0201   -0.7344 O   0  0  0  0  0
   10.1814    6.1077   -1.6486 C   0  0  0  0  0
    0.5927    1.4171    2.3568 H   0  0  0  0  0
    0.6769    0.3002    0.9825 H   0  0  0  0  0
    0.4424    2.0375    0.7046 H   0  0  0  0  0
    2.9498    0.7669    1.9336 H   0  0  0  0  0
    2.6820    2.4948    1.6782 H   0  0  0  0  0
    2.4818    2.0814   -0.7996 H   0  0  0  0  0
    2.6959    0.3555   -0.5080 H   0  0  0  0  0
    4.6422   -0.0471   -1.6869 H   0  0  0  0  0
    6.0186    0.9963   -1.6069 H   0  0  0  0  0
    4.6445    2.8307   -2.7596 H   0  0  0  0  0
    3.3139    1.6824   -2.8939 H   0  0  0  0  0
    6.1011    1.3079   -4.0970 H   0  0  0  0  0
    4.6252    1.7475   -4.9729 H   0  0  0  0  0
    4.7639    0.1473   -4.2248 H   0  0  0  0  0
    4.6612    3.0518    1.1139 H   0  0  0  0  0
    4.3713    3.5977   -0.5345 H   0  0  0  0  0
    6.9373    2.1651    0.3068 H   0  0  0  0  0
    6.3020    4.3325   -1.8762 H   0  0  0  0  0
    7.8898    3.4928   -1.6195 H   0  0  0  0  0
    6.2947    5.2042    0.4388 H   0  0  0  0  0
    7.7783    3.2536    2.5951 H   0  0  0  0  0
    9.9330    3.4689    3.7762 H   0  0  0  0  0
   11.7356    4.8895    2.8340 H   0  0  0  0  0
   11.3746    6.1062    0.7291 H   0  0  0  0  0
    9.7722    6.3819   -2.6253 H   0  0  0  0  0
   10.6986    5.1503   -1.7589 H   0  0  0  0  0
   10.8782    6.9000   -1.3461 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  6 30  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 15  2  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 16 17  2  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL134331

>  <PubChem CID>
44355141

>  <Formula>
C17H27NO

>  <Molecular Weight>
261.409000

>  <IUPAC Name>
N-[[(1S,2S)-2-(2-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=C2OC

>  <Isomeric SMILES>
CCCN(CCC)C[C@H]1C[C@@H]1C2=CC=CC=C2OC

>  <InChI Std. ID>
InChI=1S/C17H27NO/c1-4-10-18(11-5-2)13-14-12-16(14)15-8-6-7-9-17(15)19-3/h6-9,14,16H,4-5,10-13H2,1-3H3/t14-,16+/m1/s1

>  <InChI Key>
WHVTYDOFJSSONC-ZBFHGGJFSA-N

