
 CHEMBL90463

 52 55  0  0  0  0  0  0  0  0999 V2000
    1.9986   -0.1637    2.1010 C   0  0  0  0  0
    3.4050    0.3382    2.3576 C   0  0  0  0  0
    3.9533    0.8011    1.1256 O   0  0  0  0  0
    5.2696    1.3354    1.3046 C   0  0  0  0  0
    5.7415    1.9403   -0.0289 C   0  0  0  0  0
    7.0838    2.5611    0.0035 N   0  0  0  0  0
    7.1084    3.7230    0.9043 C   0  0  0  0  0
    8.4502    4.4647    0.9040 C   0  0  0  0  0
    8.9427    4.7917   -0.5262 C   0  0  0  0  0
   10.3689    5.4071   -0.4897 C   0  0  0  0  0
   11.4651    4.4304   -0.0553 C   0  0  0  0  0
   11.4449    3.1378   -0.8591 C   0  0  0  0  0
   10.0646    2.4884   -0.8543 C   0  0  0  0  0
    8.9940    3.4758   -1.3474 C   0  0  0  0  0
    7.5794    2.8618   -1.3685 C   0  0  0  0  0
    6.7089    3.7933   -2.2500 C   0  0  0  0  0
    6.8376    5.2619   -1.9216 C   0  0  0  0  0
    7.9094    5.7629   -1.1461 C   0  0  0  0  0
    7.9320    7.1388   -0.8516 C   0  0  0  0  0
    6.9395    7.9994   -1.3311 C   0  0  0  0  0
    5.9115    7.4898   -2.1116 C   0  0  0  0  0
    5.8586    6.1383   -2.4169 C   0  0  0  0  0
    4.9146    8.2897   -2.5884 O   0  0  0  0  0
    1.5408   -0.5291    3.0252 H   0  0  0  0  0
    2.0058   -0.9742    1.3648 H   0  0  0  0  0
    1.3732    0.6353    1.6901 H   0  0  0  0  0
    4.0271   -0.4709    2.7563 H   0  0  0  0  0
    3.3751    1.1590    3.0829 H   0  0  0  0  0
    5.9495    0.5345    1.6212 H   0  0  0  0  0
    5.2276    2.1019    2.0845 H   0  0  0  0  0
    4.9809    2.6598   -0.3583 H   0  0  0  0  0
    5.7296    1.1320   -0.7721 H   0  0  0  0  0
    6.9430    3.3922    1.9362 H   0  0  0  0  0
    6.2933    4.4197    0.6739 H   0  0  0  0  0
    9.1807    3.8474    1.4391 H   0  0  0  0  0
    8.3475    5.3820    1.4987 H   0  0  0  0  0
   10.4069    6.2680    0.1879 H   0  0  0  0  0
   10.6231    5.7882   -1.4885 H   0  0  0  0  0
   11.3592    4.2011    1.0111 H   0  0  0  0  0
   12.4429    4.9127   -0.1687 H   0  0  0  0  0
   12.1842    2.4381   -0.4523 H   0  0  0  0  0
   11.7442    3.3487   -1.8929 H   0  0  0  0  0
    9.8384    2.1159    0.1511 H   0  0  0  0  0
   10.0838    1.6094   -1.5106 H   0  0  0  0  0
    9.2712    3.7246   -2.3843 H   0  0  0  0  0
    7.6424    1.8990   -1.8944 H   0  0  0  0  0
    7.0281    3.6707   -3.2943 H   0  0  0  0  0
    5.6571    3.4887   -2.2222 H   0  0  0  0  0
    8.7063    7.5618   -0.2187 H   0  0  0  0  0
    6.9828    9.0525   -1.0747 H   0  0  0  0  0
    5.0381    5.7625   -3.0232 H   0  0  0  0  0
    5.0596    9.1916   -2.2585 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
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 15  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 18  1  0  0  0
  9 10  1  0  0  0
  9 14  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
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 22 51  1  0  0  0
 23 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL90463

>  <PubChem CID>
44325125

>  <Formula>
C20H29NO2

>  <Molecular Weight>
315.457000

>  <IUPAC Name>


>  <XlogP>
3.300

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCOCCN1CCC23CCCCC2C1CC4=C3C=CC(=C4)O

>  <Isomeric SMILES>
CCOCCN1CCC23CCCC[C@H]2[C@H]1CC4=C3C=CC(=C4)O

>  <InChI Std. ID>
InChI=1S/C20H29NO2/c1-2-23-12-11-21-10-9-20-8-4-3-5-18(20)19(21)14-15-13-16(22)6-7-17(15)20/h6-7,13,18-19,22H,2-5,8-12,14H2,1H3/t18-,19+,20?/m0/s1

>  <InChI Key>
AKYMKOCEELSTOI-ABZYKWASSA-N

