
 CHEMBL542786

 50 51  0  0  0  0  0  0  0  0999 V2000
    2.9529   -0.8769   -3.5826 C   0  0  0  0  0
    3.4910   -0.4216   -2.2348 C   0  0  0  0  0
    4.3381    0.8427   -2.3740 C   0  0  0  0  0
    4.8469    1.2418   -1.0606 N   0  0  0  0  0
    5.6383    2.4725   -1.1586 C   0  0  0  0  0
    6.2037    2.8665    0.2122 C   0  0  0  0  0
    7.0233    4.1310    0.1232 C   0  0  0  0  0
    6.4172    5.3815    0.2859 C   0  0  0  0  0
    7.1649    6.5541    0.1476 C   0  0  0  0  0
    8.5437    6.5009   -0.1108 C   0  0  0  0  0
    9.1482    5.2503   -0.2676 C   0  0  0  0  0
    8.3925    4.0763   -0.1609 C   0  0  0  0  0
    9.2128    7.6962   -0.1588 O   0  0  0  0  0
   10.5066    7.6867   -0.7477 C   0  0  0  0  0
    6.4761    7.7260    0.3360 O   0  0  0  0  0
    6.5029    8.5817   -0.8151 C   0  0  0  0  0
    5.0991    8.6429   -1.4167 C   0  0  0  0  0
    5.0443    9.5417   -2.6245 C   0  0  0  0  0
    5.3555    9.0408   -3.8961 C   0  0  0  0  0
    5.3331    9.8803   -5.0110 C   0  0  0  0  0
    5.0034   11.2262   -4.8647 C   0  0  0  0  0
    4.6979   11.7347   -3.6038 C   0  0  0  0  0
    4.7204   10.8973   -2.4871 C   0  0  0  0  0
    2.3372   -1.7737   -3.4620 H   0  0  0  0  0
    3.7710   -1.1162   -4.2698 H   0  0  0  0  0
    2.3346   -0.0990   -4.0419 H   0  0  0  0  0
    4.0873   -1.2316   -1.7970 H   0  0  0  0  0
    2.6486   -0.2362   -1.5571 H   0  0  0  0  0
    3.7241    1.6453   -2.7991 H   0  0  0  0  0
    5.1720    0.6527   -3.0605 H   0  0  0  0  0
    5.4221    0.4918   -0.6772 H   0  0  0  0  0
    5.0080    3.2856   -1.5398 H   0  0  0  0  0
    6.4629    2.3326   -1.8690 H   0  0  0  0  0
    6.8281    2.0582    0.6147 H   0  0  0  0  0
    5.3895    3.0085    0.9349 H   0  0  0  0  0
    5.3555    5.4531    0.5107 H   0  0  0  0  0
   10.2115    5.1518   -0.4582 H   0  0  0  0  0
    8.8868    3.1160   -0.2915 H   0  0  0  0  0
   10.8320    8.7256   -0.8539 H   0  0  0  0  0
   10.4862    7.2416   -1.7482 H   0  0  0  0  0
   11.2271    7.1764   -0.1017 H   0  0  0  0  0
    7.2186    8.2623   -1.5827 H   0  0  0  0  0
    6.8131    9.5759   -0.4736 H   0  0  0  0  0
    4.3798    8.9795   -0.6585 H   0  0  0  0  0
    4.7653    7.6329   -1.6900 H   0  0  0  0  0
    5.6197    7.9932   -4.0246 H   0  0  0  0  0
    5.5743    9.4837   -5.9938 H   0  0  0  0  0
    4.9857   11.8793   -5.7325 H   0  0  0  0  0
    4.4429   12.7851   -3.4881 H   0  0  0  0  0
    4.4850   11.3097   -1.5082 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
  9 15  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 37  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 17 45  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 20 21  2  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 22 23  2  0  0  0
 22 49  1  0  0  0
 23 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL542786

>  <PubChem CID>
10710332

>  <Formula>
C20H27NO2

>  <Molecular Weight>
313.441000

>  <IUPAC Name>
N-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]propan-1-amine

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCNCCC1=CC(=C(C=C1)OC)OCCC2=CC=CC=C2

>  <Isomeric SMILES>
CCCNCCC1=CC(=C(C=C1)OC)OCCC2=CC=CC=C2

>  <InChI Std. ID>
InChI=1S/C20H27NO2/c1-3-13-21-14-11-18-9-10-19(22-2)20(16-18)23-15-12-17-7-5-4-6-8-17/h4-10,16,21H,3,11-15H2,1-2H3

>  <InChI Key>
AEQMNSOSQSZZIB-UHFFFAOYSA-N

