
 CHEMBL2205813

 50 56  0  0  0  0  0  0  0  0999 V2000
    6.0407    5.4915   -3.5521 C   0  0  0  0  0
    6.9978    5.3353   -2.5105 O   0  0  0  0  0
    6.6458    4.5050   -1.4771 C   0  0  0  0  0
    5.3128    4.3262   -1.0839 C   0  0  0  0  0
    4.9939    3.5277    0.0138 C   0  0  0  0  0
    6.0053    2.9094    0.7415 C   0  0  0  0  0
    7.3503    3.0844    0.3820 C   0  0  0  0  0
    7.6724    3.8760   -0.7425 C   0  0  0  0  0
    9.0176    4.0005   -0.9936 O   0  0  0  0  0
    9.4076    4.0616   -2.3597 C   0  0  0  0  0
    8.4170    2.3610    1.1828 C   0  0  0  0  0
    8.6734    0.9536    0.6162 C   0  0  0  0  0
    9.7227    0.2344    1.3564 N   0  0  0  0  0
    9.3001   -0.2411    2.6868 C   0  0  0  0  0
   10.5735   -0.9843    3.1326 C   0  0  0  0  0
   10.1288   -2.2232    3.9245 C   0  0  0  0  0
   11.1204   -3.2969    3.4908 C   0  0  0  0  0
   10.8740   -3.0956    1.9994 C   0  0  0  0  0
   11.0904   -1.5866    1.7929 C   0  0  0  0  0
   10.0185   -1.0916    0.8158 C   0  0  0  0  0
    8.8278   -2.0031    1.1104 C   0  0  0  0  0
    9.3495   -3.2345    1.8670 C   0  0  0  0  0
    8.8357   -2.6329    3.2003 C   0  0  0  0  0
    8.3180   -1.4020    2.4419 C   0  0  0  0  0
   10.4274   -1.1079   -0.5161 O   0  0  0  0  0
    6.5471    5.9592   -4.4021 H   0  0  0  0  0
    5.2305    6.1591   -3.2424 H   0  0  0  0  0
    5.6496    4.5247   -3.8884 H   0  0  0  0  0
    4.4977    4.8227   -1.6005 H   0  0  0  0  0
    3.9560    3.3996    0.3095 H   0  0  0  0  0
    5.7419    2.2916    1.5971 H   0  0  0  0  0
    9.3921    5.0943   -2.7195 H   0  0  0  0  0
   10.4449    3.7167   -2.4210 H   0  0  0  0  0
    8.8047    3.4045   -2.9958 H   0  0  0  0  0
    8.0900    2.3044    2.2280 H   0  0  0  0  0
    9.3456    2.9438    1.1977 H   0  0  0  0  0
    8.9966    1.0668   -0.4270 H   0  0  0  0  0
    7.7295    0.3944    0.5811 H   0  0  0  0  0
    8.9581    0.5038    3.4090 H   0  0  0  0  0
   11.3328   -0.3648    3.6184 H   0  0  0  0  0
   10.0083   -2.0645    4.9973 H   0  0  0  0  0
   10.8307   -4.2966    3.8307 H   0  0  0  0  0
   12.1500   -3.0772    3.7889 H   0  0  0  0  0
   11.4374   -3.7337    1.3164 H   0  0  0  0  0
   12.1218   -1.3016    1.5667 H   0  0  0  0  0
    8.0684   -2.1647    0.3429 H   0  0  0  0  0
    8.9383   -4.2088    1.5964 H   0  0  0  0  0
    8.1072   -3.2375    3.7440 H   0  0  0  0  0
    7.2474   -1.1941    2.4950 H   0  0  0  0  0
   10.9568   -0.2970   -0.6045 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 30  1  0  0  0
  6  7  1  0  0  0
  6 31  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 32  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 20  1  0  0  0
 13 14  1  0  0  0
 14 24  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 15 40  1  0  0  0
 16 23  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 22  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 20 25  1  0  0  0
 21 24  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 49  1  0  0  0
 25 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2205813

>  <PubChem CID>
71463061

>  <Formula>
C21H25NO3

>  <Molecular Weight>
339.435000

>  <IUPAC Name>


>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=CC(=C1OC)CCN2C3C4C5CC6C4C2(C7C6C5C73)O

>  <Isomeric SMILES>
COC1=CC=CC(=C1OC)CCN2C3C4C5CC6C4C2(C7C6C5C73)O

>  <InChI Std. ID>
InChI=1S/C21H25NO3/c1-24-12-5-3-4-9(20(12)25-2)6-7-22-19-15-10-8-11-14-13(10)16(19)18(14)21(22,23)17(11)15/h3-5,10-11,13-19,23H,6-8H2,1-2H3

>  <InChI Key>
FOTUXOOYRRRHFQ-UHFFFAOYSA-N

