
 CHEMBL287886

 57 58  0  0  0  0  0  0  0  0999 V2000
    6.6061    7.1495   -1.6428 C   0  0  0  0  0
    7.1977    6.0993   -0.6947 C   0  0  0  0  0
    7.9030    6.8009    0.4675 C   0  0  0  0  0
    6.1050    5.2423   -0.2264 N   0  0  0  0  0
    6.5668    4.0387    0.4824 C   0  0  0  0  0
    5.3660    3.1427    0.8315 C   0  0  0  0  0
    4.4563    3.8125    1.8812 C   0  0  0  0  0
    3.3983    2.8994    2.2162 O   0  0  0  0  0
    2.4345    3.4148    3.0382 C   0  0  0  0  0
    1.1657    2.8455    2.9170 C   0  0  0  0  0
    0.1006    3.3046    3.6970 C   0  0  0  0  0
    0.2907    4.3377    4.6239 C   0  0  0  0  0
    1.5748    4.8753    4.7728 C   0  0  0  0  0
    2.6393    4.4171    3.9905 C   0  0  0  0  0
   -0.8511    4.8558    5.4700 C   0  0  0  0  0
   -1.9920    5.4765    4.6609 C   0  0  0  0  0
   -1.5496    6.6822    4.0342 O   0  0  0  0  0
   -2.5764    7.2614    3.2245 C   0  0  0  0  0
   -2.0026    8.4136    2.3995 C   0  0  0  0  0
   -1.1742    7.9303    1.2310 C   0  0  0  0  0
   -1.7827    7.6081    0.0088 C   0  0  0  0  0
   -1.0153    7.1493   -1.0635 C   0  0  0  0  0
    0.3642    7.0078   -0.9256 C   0  0  0  0  0
    0.9775    7.3165    0.2880 C   0  0  0  0  0
    0.2115    7.7711    1.3619 C   0  0  0  0  0
    4.6520    2.8577   -0.3818 O   0  0  0  0  0
    6.1301    6.6748   -2.5080 H   0  0  0  0  0
    7.3882    7.8164   -2.0219 H   0  0  0  0  0
    5.8532    7.7672   -1.1393 H   0  0  0  0  0
    7.9282    5.5110   -1.2627 H   0  0  0  0  0
    7.1879    7.3296    1.1086 H   0  0  0  0  0
    8.6268    7.5352    0.0985 H   0  0  0  0  0
    8.4537    6.0882    1.0901 H   0  0  0  0  0
    5.5682    4.9091   -1.0329 H   0  0  0  0  0
    7.1023    4.3024    1.4022 H   0  0  0  0  0
    7.2484    3.4780   -0.1665 H   0  0  0  0  0
    5.7195    2.1823    1.2224 H   0  0  0  0  0
    4.0101    4.7255    1.4636 H   0  0  0  0  0
    5.0517    4.0428    2.7619 H   0  0  0  0  0
    1.0005    2.0494    2.1953 H   0  0  0  0  0
   -0.8790    2.8515    3.5671 H   0  0  0  0  0
    1.7575    5.6652    5.4987 H   0  0  0  0  0
    3.6168    4.8561    4.1562 H   0  0  0  0  0
   -0.4707    5.6054    6.1758 H   0  0  0  0  0
   -1.2366    4.0226    6.0693 H   0  0  0  0  0
   -2.8180    5.7212    5.3388 H   0  0  0  0  0
   -2.3622    4.7765    3.9035 H   0  0  0  0  0
   -3.3534    7.6495    3.8931 H   0  0  0  0  0
   -3.0238    6.5015    2.5728 H   0  0  0  0  0
   -1.3906    9.0676    3.0327 H   0  0  0  0  0
   -2.8238    9.0291    2.0125 H   0  0  0  0  0
   -2.8576    7.7112   -0.1140 H   0  0  0  0  0
   -1.4946    6.9004   -2.0063 H   0  0  0  0  0
    0.9615    6.6517   -1.7600 H   0  0  0  0  0
    2.0522    7.1995    0.4003 H   0  0  0  0  0
    0.6994    7.9913    2.3094 H   0  0  0  0  0
    3.7095    3.0333   -0.2083 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6 26  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
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 11 12  2  0  0  0
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 13 42  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL287886

>  <PubChem CID>
13210866

>  <Formula>
C22H31NO3

>  <Molecular Weight>
357.494000

>  <IUPAC Name>
1-[4-[2-(2-phenylethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol

>  <XlogP>
3.800

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)NCC(COC1=CC=C(C=C1)CCOCCC2=CC=CC=C2)O

>  <Isomeric SMILES>
CC(C)NCC(COC1=CC=C(C=C1)CCOCCC2=CC=CC=C2)O

>  <InChI Std. ID>
InChI=1S/C22H31NO3/c1-18(2)23-16-21(24)17-26-22-10-8-20(9-11-22)13-15-25-14-12-19-6-4-3-5-7-19/h3-11,18,21,23-24H,12-17H2,1-2H3

>  <InChI Key>
GNMNXYBVWHRGEM-UHFFFAOYSA-N

