
 CHEMBL135894

 46 47  0  0  0  0  0  0  0  0999 V2000
    3.9900    1.2170    2.0313 C   0  0  0  0  0
    5.4670    1.5818    2.0288 C   0  0  0  0  0
    6.2238    0.9938    0.8277 C   0  0  0  0  0
    5.7866    1.4690   -0.4976 N   0  0  0  0  0
    6.4776    0.7752   -1.6017 C   0  0  0  0  0
    6.1131   -0.7115   -1.7149 C   0  0  0  0  0
    6.7672   -1.3482   -2.9336 C   0  0  0  0  0
    5.8662    2.9319   -0.6703 C   0  0  0  0  0
    7.2615    3.4848   -0.6490 C   0  0  0  0  0
    7.9028    4.0148   -1.8998 C   0  0  0  0  0
    7.5009    4.9803   -0.8068 C   0  0  0  0  0
    8.5389    5.6212    0.1005 C   0  0  0  0  0
    8.3703    5.5459    1.4984 C   0  0  0  0  0
    9.3109    6.0768    2.3815 C   0  0  0  0  0
   10.4427    6.7085    1.8836 C   0  0  0  0  0
   10.6277    6.8217    0.5051 C   0  0  0  0  0
    9.6864    6.2848   -0.3842 C   0  0  0  0  0
    9.7842    6.4073   -1.7492 O   0  0  0  0  0
   11.1027    6.4853   -2.2764 C   0  0  0  0  0
    3.4984    1.6425    2.9119 H   0  0  0  0  0
    3.8591    0.1301    2.0665 H   0  0  0  0  0
    3.4777    1.5964    1.1421 H   0  0  0  0  0
    5.9211    1.1884    2.9464 H   0  0  0  0  0
    5.5842    2.6689    2.0800 H   0  0  0  0  0
    6.0854   -0.0910    0.8897 H   0  0  0  0  0
    7.2971    1.1634    0.9716 H   0  0  0  0  0
    7.5660    0.8783   -1.5065 H   0  0  0  0  0
    6.1947    1.2483   -2.5514 H   0  0  0  0  0
    5.0252   -0.8265   -1.7885 H   0  0  0  0  0
    6.4431   -1.2656   -0.8303 H   0  0  0  0  0
    6.4338   -0.8650   -3.8571 H   0  0  0  0  0
    6.5064   -2.4096   -2.9914 H   0  0  0  0  0
    7.8577   -1.2696   -2.8773 H   0  0  0  0  0
    5.2662    3.4359    0.0946 H   0  0  0  0  0
    5.3712    3.1983   -1.6140 H   0  0  0  0  0
    7.9063    2.9778    0.0578 H   0  0  0  0  0
    7.3281    4.0386   -2.8186 H   0  0  0  0  0
    8.9547    3.8032   -2.0521 H   0  0  0  0  0
    6.6373    5.6044   -1.0271 H   0  0  0  0  0
    7.4887    5.0525    1.9022 H   0  0  0  0  0
    9.1554    5.9959    3.4542 H   0  0  0  0  0
   11.1776    7.1264    2.5669 H   0  0  0  0  0
   11.5057    7.3504    0.1513 H   0  0  0  0  0
   11.0308    6.3984   -3.3650 H   0  0  0  0  0
   11.7255    5.6600   -1.9146 H   0  0  0  0  0
   11.5626    7.4534   -2.0558 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>
CHEMBL135894

>  <PubChem CID>
44355200

>  <Formula>
C17H27NO

>  <Molecular Weight>
261.409000

>  <IUPAC Name>
N-[[(1R,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-/m0/s1

>  <InChI Key>
WHVTYDOFJSSONC-HOCLYGCPSA-N

