
 CHEMBL2432051

 52 57  0  0  0  0  0  0  0  0999 V2000
    7.6410    4.9900   -4.2261 C   0  0  0  0  0
    8.0267    4.2996   -3.0446 O   0  0  0  0  0
    7.0433    4.0149   -2.1263 C   0  0  0  0  0
    5.7053    4.3940   -2.2780 C   0  0  0  0  0
    4.7627    4.1258   -1.2756 C   0  0  0  0  0
    5.1822    3.4639   -0.1176 C   0  0  0  0  0
    6.5147    3.0611    0.0590 C   0  0  0  0  0
    7.4452    3.3183   -0.9624 C   0  0  0  0  0
    8.7696    3.0004   -0.7813 O   0  0  0  0  0
    9.2417    2.0187   -1.7040 C   0  0  0  0  0
    6.7060    2.4518    1.2707 O   0  0  0  0  0
    7.9918    1.9487    1.5965 C   0  0  0  0  0
    3.3267    4.5656   -1.4452 C   0  0  0  0  0
    3.2470    6.0216   -1.5622 N   0  0  0  0  0
    1.8785    6.4956   -1.7206 C   0  0  0  0  0
    1.1752    6.1649   -3.0529 C   0  0  0  0  0
    1.7986    6.8540   -4.3271 C   0  0  0  0  0
    3.0063    7.7433   -4.0302 C   0  0  0  0  0
    2.4178    8.7209   -3.0132 C   0  0  0  0  0
    1.8036    8.0344   -1.7453 C   0  0  0  0  0
    0.3874    8.2965   -2.3132 C   0  0  0  0  0
   -0.1451    6.9596   -2.8776 C   0  0  0  0  0
   -0.5898    7.2986   -4.2850 C   0  0  0  0  0
    0.7332    7.9259   -4.6688 C   0  0  0  0  0
    0.9940    8.9690   -3.5571 C   0  0  0  0  0
    7.2631    5.9908   -3.9934 H   0  0  0  0  0
    6.9107    4.4124   -4.8026 H   0  0  0  0  0
    8.5329    5.1082   -4.8502 H   0  0  0  0  0
    5.3618    4.9300   -3.1575 H   0  0  0  0  0
    4.4679    3.2602    0.6789 H   0  0  0  0  0
    8.6496    1.9245   -2.6207 H   0  0  0  0  0
    9.2628    1.0453   -1.2059 H   0  0  0  0  0
   10.2702    2.2803   -1.9767 H   0  0  0  0  0
    7.9286    1.5098    2.5967 H   0  0  0  0  0
    8.7377    2.7477    1.6427 H   0  0  0  0  0
    8.2838    1.1460    0.9152 H   0  0  0  0  0
    2.7290    4.2234   -0.5912 H   0  0  0  0  0
    2.9290    4.0725   -2.3404 H   0  0  0  0  0
    3.6539    6.4301   -0.7206 H   0  0  0  0  0
    1.2767    6.1298   -0.8768 H   0  0  0  0  0
    0.9956    5.0990   -3.2211 H   0  0  0  0  0
    1.9611    6.1378   -5.1373 H   0  0  0  0  0
    3.3261    8.2781   -4.9335 H   0  0  0  0  0
    3.8756    7.1996   -3.6563 H   0  0  0  0  0
    3.0094    9.6167   -2.8078 H   0  0  0  0  0
    2.0237    8.5396   -0.8000 H   0  0  0  0  0
   -0.2941    8.9077   -1.7185 H   0  0  0  0  0
   -0.8855    6.4745   -2.2376 H   0  0  0  0  0
   -0.8385    6.4172   -4.8828 H   0  0  0  0  0
   -1.4151    8.0174   -4.3017 H   0  0  0  0  0
    0.8048    8.3330   -5.6798 H   0  0  0  0  0
    0.6916   10.0013   -3.7425 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 31  1  0  0  0
 10 32  1  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 15 40  1  0  0  0
 16 22  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 24  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 25  1  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 21 25  1  0  0  0
 21 47  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 23 50  1  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 25 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2432051

>  <PubChem CID>
73349359

>  <Formula>
C21H27NO3

>  <Molecular Weight>
341.451000

>  <IUPAC Name>


>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC(=CC(=C1OC)OC)CNC2C3C4CC5C2C6C3CC4C56

>  <Isomeric SMILES>
COC1=CC(=CC(=C1OC)OC)CN[C@H]2C3C4CC5C2C6C3CC4C56

>  <InChI Std. ID>
InChI=1S/C21H27NO3/c1-23-14-4-9(5-15(24-2)21(14)25-3)8-22-20-17-11-7-12-16-10(11)6-13(17)18(16)19(12)20/h4-5,10-13,16-20,22H,6-8H2,1-3H3/t10?,11?,12?,13?,16?,17?,18?,19?,20-/m0/s1

>  <InChI Key>
CPLYGLAQLNAQOI-SEDVZXITSA-N

