
 CHEMBL2163577

 52 55  0  0  0  0  0  0  0  0999 V2000
    3.4581    1.7799    3.3118 C   0  0  0  0  0
    3.2644    1.7771    1.8003 C   0  0  0  0  0
    3.7058    3.0820    1.0972 C   0  0  0  0  0
    2.9379    4.2846    1.6796 C   0  0  0  0  0
    3.3429    5.5260    1.0980 O   0  0  0  0  0
    3.2798    5.4828   -0.2704 C   0  0  0  0  0
    3.1727    6.7223   -0.9082 C   0  0  0  0  0
    3.1024    6.7918   -2.2976 C   0  0  0  0  0
    3.1631    5.6216   -3.0490 C   0  0  0  0  0
    3.2996    4.3823   -2.4049 C   0  0  0  0  0
    3.3531    4.2869   -1.0022 C   0  0  0  0  0
    3.4863    3.0201   -0.3754 N   0  0  0  0  0
    3.7335    1.9159   -1.1786 C   0  0  0  0  0
    3.7207    1.8811   -2.5203 C   0  0  0  0  0
    3.4342    3.1545   -3.2247 C   0  0  0  0  0
    3.3447    3.2071   -4.4496 O   0  0  0  0  0
    4.0290    0.5893   -3.1998 C   0  0  0  0  0
    4.1155   -0.4648   -2.5755 O   0  0  0  0  0
    4.2227    0.6787   -4.5551 N   0  0  0  0  0
    4.4362   -0.4830   -5.4133 C   0  0  0  0  0
    3.0736   -1.0181   -5.8724 C   0  0  0  0  0
    3.1120   -2.1679   -6.8779 C   0  0  0  0  0
    3.5476   -1.7192   -8.2689 C   0  0  0  0  0
    5.0552   -1.7190   -8.5000 C   0  0  0  0  0
    5.9282   -1.2827   -7.3282 C   0  0  0  0  0
    5.3947   -0.0871   -6.5455 C   0  0  0  0  0
    3.2612    0.7808    3.7141 H   0  0  0  0  0
    2.7702    2.4696    3.8084 H   0  0  0  0  0
    4.4842    2.0542    3.5752 H   0  0  0  0  0
    2.2125    1.5649    1.5714 H   0  0  0  0  0
    3.8453    0.9315    1.4178 H   0  0  0  0  0
    4.7813    3.2344    1.2623 H   0  0  0  0  0
    3.1346    4.3843    2.7512 H   0  0  0  0  0
    1.8525    4.1698    1.5571 H   0  0  0  0  0
    3.1336    7.6331   -0.3163 H   0  0  0  0  0
    3.0078    7.7550   -2.7920 H   0  0  0  0  0
    3.1203    5.6761   -4.1347 H   0  0  0  0  0
    3.9670    1.0068   -0.6320 H   0  0  0  0  0
    4.0036    1.5699   -5.0030 H   0  0  0  0  0
    4.9193   -1.2574   -4.8038 H   0  0  0  0  0
    2.4740   -0.1958   -6.2859 H   0  0  0  0  0
    2.5230   -1.3621   -4.9862 H   0  0  0  0  0
    3.7323   -2.9931   -6.5105 H   0  0  0  0  0
    2.0906   -2.5610   -6.9594 H   0  0  0  0  0
    3.0972   -2.3864   -9.0146 H   0  0  0  0  0
    3.1442   -0.7216   -8.4832 H   0  0  0  0  0
    5.3708   -2.7266   -8.7998 H   0  0  0  0  0
    5.2662   -1.0743   -9.3631 H   0  0  0  0  0
    6.0930   -2.1315   -6.6530 H   0  0  0  0  0
    6.9175   -1.0287   -7.7299 H   0  0  0  0  0
    6.2588    0.4182   -6.0920 H   0  0  0  0  0
    4.9339    0.6506   -7.2137 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  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  8  9  2  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 20 26  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 23 46  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 25 50  1  0  0  0
 26 51  1  0  0  0
 26 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2163577

>  <PubChem CID>
60194855

>  <Formula>
C21H26N2O3

>  <Molecular Weight>
354.450000

>  <IUPAC Name>


>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1COC2=CC=CC3=C2N1C=C(C3=O)C(=O)NC4CCCCCC4

>  <Isomeric SMILES>
CC[C@@H]1COC2=CC=CC3=C2N1C=C(C3=O)C(=O)NC4CCCCCC4

>  <InChI Std. ID>
InChI=1S/C21H26N2O3/c1-2-15-13-26-18-11-7-10-16-19(18)23(15)12-17(20(16)24)21(25)22-14-8-5-3-4-6-9-14/h7,10-12,14-15H,2-6,8-9,13H2,1H3,(H,22,25)/t15-/m1/s1

>  <InChI Key>
JDKSZSKJOBLXNT-OAHLLOKOSA-N

