
 CHEMBL2163948

 61 66  0  0  0  0  0  0  0  0999 V2000
    0.5138    1.9715    1.3673 C   0  0  0  0  0
    1.9840    2.0837    1.7548 C   0  0  0  0  0
    2.7037    3.3517    1.2481 C   0  0  0  0  0
    2.0466    4.6054    1.8441 C   0  0  0  0  0
    2.7875    5.7816    1.5211 O   0  0  0  0  0
    2.9624    5.9121    0.1592 C   0  0  0  0  0
    3.1857    7.2162   -0.3266 C   0  0  0  0  0
    3.3866    7.4091   -1.6946 C   0  0  0  0  0
    3.3683    6.3190   -2.5669 C   0  0  0  0  0
    3.1554    5.0254   -2.0742 C   0  0  0  0  0
    2.9510    4.7953   -0.7025 C   0  0  0  0  0
    2.7458    3.4704   -0.2307 N   0  0  0  0  0
    2.9110    2.4196   -1.1181 C   0  0  0  0  0
    3.0927    2.5126   -2.4452 C   0  0  0  0  0
    3.1708    3.8781   -3.0171 C   0  0  0  0  0
    3.2673    4.0646   -4.2283 O   0  0  0  0  0
    3.1894    1.2475   -3.2284 C   0  0  0  0  0
    3.1910    0.1551   -2.6654 O   0  0  0  0  0
    3.2554    1.3983   -4.5907 N   0  0  0  0  0
    3.3010    0.2984   -5.5579 C   0  0  0  0  0
    2.0423   -0.6008   -5.4547 C   0  0  0  0  0
    2.0905   -1.7256   -6.5027 C   0  0  0  0  0
    3.3540   -2.5731   -6.2764 C   0  0  0  0  0
    4.6112   -1.6986   -6.4203 C   0  0  0  0  0
    4.5680   -0.5736   -5.3714 C   0  0  0  0  0
    4.6417   -1.0802   -7.8266 C   0  0  0  0  0
    3.3864   -0.2223   -8.0497 C   0  0  0  0  0
    2.1374   -1.1064   -7.9079 C   0  0  0  0  0
    3.3410    0.8932   -6.9914 C   0  0  0  0  0
    3.1744    8.2176    0.6103 O   0  0  0  0  0
    3.3218    9.5534    0.1500 C   0  0  0  0  0
    0.1174    1.0037    1.6918 H   0  0  0  0  0
    0.3684    2.0454    0.2861 H   0  0  0  0  0
   -0.0870    2.7476    1.8505 H   0  0  0  0  0
    2.5116    1.1863    1.4135 H   0  0  0  0  0
    2.0498    2.0574    2.8503 H   0  0  0  0  0
    3.7456    3.3080    1.5953 H   0  0  0  0  0
    2.0215    4.5336    2.9372 H   0  0  0  0  0
    1.0123    4.7400    1.5022 H   0  0  0  0  0
    3.5629    8.3937   -2.1154 H   0  0  0  0  0
    3.5303    6.4812   -3.6310 H   0  0  0  0  0
    2.8634    1.4371   -0.6573 H   0  0  0  0  0
    3.2579    2.3538   -4.9513 H   0  0  0  0  0
    1.1358    0.0027   -5.5951 H   0  0  0  0  0
    1.9590   -1.0496   -4.4582 H   0  0  0  0  0
    1.2001   -2.3570   -6.4067 H   0  0  0  0  0
    3.3263   -3.0279   -5.2784 H   0  0  0  0  0
    3.3863   -3.3964   -7.0004 H   0  0  0  0  0
    5.5067   -2.3112   -6.2668 H   0  0  0  0  0
    4.5949   -1.0200   -4.3706 H   0  0  0  0  0
    5.4689    0.0486   -5.4533 H   0  0  0  0  0
    4.6936   -1.8730   -8.5830 H   0  0  0  0  0
    5.5424   -0.4659   -7.9469 H   0  0  0  0  0
    3.4140    0.2192   -9.0521 H   0  0  0  0  0
    1.2336   -0.5109   -8.0856 H   0  0  0  0  0
    2.1505   -1.8992   -8.6659 H   0  0  0  0  0
    4.2164    1.5465   -7.1048 H   0  0  0  0  0
    2.4611    1.5281   -7.1612 H   0  0  0  0  0
    3.2339   10.2167    1.0159 H   0  0  0  0  0
    2.5272    9.8217   -0.5542 H   0  0  0  0  0
    4.3117    9.7089   -0.2908 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  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 30  1  0  0  0
  8  9  2  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  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 42  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 43  1  0  0  0
 20 21  1  0  0  0
 20 25  1  0  0  0
 20 29  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 28  1  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 49  1  0  0  0
 25 50  1  0  0  0
 25 51  1  0  0  0
 26 27  1  0  0  0
 26 52  1  0  0  0
 26 53  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 27 54  1  0  0  0
 28 55  1  0  0  0
 28 56  1  0  0  0
 29 57  1  0  0  0
 29 58  1  0  0  0
 30 31  1  0  0  0
 31 59  1  0  0  0
 31 60  1  0  0  0
 31 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2163948

>  <PubChem CID>
60196093

>  <Formula>
C25H30N2O4

>  <Molecular Weight>
422.525000

>  <IUPAC Name>


>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1COC2=C(C=CC3=C2N1C=C(C3=O)C(=O)NC45CC6CC(C4)CC(C6)C5)OC

>  <Isomeric SMILES>
CCC1COC2=C(C=CC3=C2N1C=C(C3=O)C(=O)NC45CC6CC(C4)CC(C6)C5)OC

>  <InChI Std. ID>
InChI=1S/C25H30N2O4/c1-3-17-13-31-23-20(30-2)5-4-18-21(23)27(17)12-19(22(18)28)24(29)26-25-9-14-6-15(10-25)8-16(7-14)11-25/h4-5,12,14-17H,3,6-11,13H2,1-2H3,(H,26,29)

>  <InChI Key>
GZYUOGNPBFAMCO-UHFFFAOYSA-N

