
 CHEMBL3326359

 53 57  0  0  0  0  0  0  0  0999 V2000
    1.2215   -0.9166    1.0810 C   0  0  0  0  0
    2.3420   -0.3464    0.1994 C   0  0  0  0  0
    3.1383   -1.4377   -0.6092 C   0  0  0  0  0
    2.9097   -1.0756   -1.9867 N   0  0  0  0  0
    1.7078   -1.8394   -2.2768 C   0  0  0  0  0
    2.1902   -3.1818   -1.8155 C   0  0  0  0  0
    2.7039   -2.8178   -0.4816 O   0  0  0  0  0
    1.2836   -1.3917   -3.5286 O   0  0  0  0  0
    1.4273    0.0854   -3.3490 C   0  0  0  0  0
    2.3548    0.2489   -2.0580 C   0  0  0  0  0
    1.6858    0.4929   -0.8134 O   0  0  0  0  0
    0.0157    0.6506   -3.1337 C   0  0  0  0  0
    2.0654    0.7028   -4.5945 C   0  0  0  0  0
    2.3710   -0.0774   -5.7265 C   0  0  0  0  0
    2.9558    0.4919   -6.8607 C   0  0  0  0  0
    3.2370    1.8579   -6.8717 C   0  0  0  0  0
    2.9368    2.6513   -5.7663 C   0  0  0  0  0
    2.3531    2.0791   -4.6373 C   0  0  0  0  0
    3.2963   -0.1722   -8.0068 O   0  0  0  0  0
    3.0267   -1.5681   -8.0429 C   0  0  0  0  0
    3.2807    0.5005    1.0660 C   0  0  0  0  0
    4.0615   -0.1250    2.0607 C   0  0  0  0  0
    4.9302    0.6114    2.8679 C   0  0  0  0  0
    5.0035    1.9934    2.7117 C   0  0  0  0  0
    4.2410    2.6326    1.7358 C   0  0  0  0  0
    3.3853    1.8918    0.9188 C   0  0  0  0  0
    5.7228    0.0868    3.8526 O   0  0  0  0  0
    6.0686   -1.2856    3.6994 C   0  0  0  0  0
    0.4676   -1.4471    0.4922 H   0  0  0  0  0
    0.6860   -0.1093    1.5948 H   0  0  0  0  0
    1.6022   -1.6068    1.8413 H   0  0  0  0  0
    4.2107   -1.4173   -0.3846 H   0  0  0  0  0
    0.8512   -1.6357   -1.6153 H   0  0  0  0  0
    3.0003   -3.6045   -2.4208 H   0  0  0  0  0
    1.3935   -3.9219   -1.7049 H   0  0  0  0  0
    3.1282    1.0148   -2.1826 H   0  0  0  0  0
   -0.5098    0.1248   -2.3289 H   0  0  0  0  0
   -0.5963    0.5181   -4.0339 H   0  0  0  0  0
    0.0343    1.7180   -2.8880 H   0  0  0  0  0
    2.1431   -1.1387   -5.7011 H   0  0  0  0  0
    3.6926    2.3062   -7.7507 H   0  0  0  0  0
    3.1584    3.7151   -5.7877 H   0  0  0  0  0
    2.1249    2.7214   -3.7892 H   0  0  0  0  0
    3.3704   -1.9510   -9.0090 H   0  0  0  0  0
    1.9514   -1.7634   -7.9709 H   0  0  0  0  0
    3.5793   -2.0994   -7.2608 H   0  0  0  0  0
    3.9653   -1.1985    2.2019 H   0  0  0  0  0
    5.6658    2.5746    3.3484 H   0  0  0  0  0
    4.3116    3.7108    1.6141 H   0  0  0  0  0
    2.7942    2.4197    0.1732 H   0  0  0  0  0
    6.8348   -1.5228    4.4437 H   0  0  0  0  0
    6.4923   -1.4795    2.7084 H   0  0  0  0  0
    5.2073   -1.9349    3.8933 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2 11  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  3 32  1  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5  8  1  0  0  0
  5  6  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
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 12 39  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 18  2  0  0  0
 17 42  1  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 25 26  2  0  0  0
 25 49  1  0  0  0
 26 50  1  0  0  0
 27 28  1  0  0  0
 28 51  1  0  0  0
 28 52  1  0  0  0
 28 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3326359

>  <PubChem CID>
102265762

>  <Formula>
C22H25NO5

>  <Molecular Weight>
383.444000

>  <IUPAC Name>


>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1(C2N3C(CO2)OC(C3O1)(C)C4=CC(=CC=C4)OC)C5=CC(=CC=C5)OC

>  <Isomeric SMILES>
C[C@]1([C@H]2N3[C@H](CO2)O[C@@]([C@@H]3O1)(C)C4=CC(=CC=C4)OC)C5=CC(=CC=C5)OC

>  <InChI Std. ID>
InChI=1S/C22H25NO5/c1-21(14-7-5-9-16(11-14)24-3)19-23-18(13-26-19)27-22(2,20(23)28-21)15-8-6-10-17(12-15)25-4/h5-12,18-20H,13H2,1-4H3/t18-,19-,20-,21+,22-/m0/s1

>  <InChI Key>
BISYCXYJFMIOEX-KGWSWXIGSA-N

