
 CHEMBL381664

 47 50  0  0  0  0  0  0  0  0999 V2000
    1.2806    4.4886    0.6818 C   0  0  0  0  0
    2.1726    3.3475    0.9092 N   0  0  0  0  0
    1.4014    2.1034    0.8540 C   0  0  0  0  0
    3.2658    3.3669   -0.0844 C   0  0  0  0  0
    4.3239    2.2567    0.0651 C   0  0  0  0  0
    5.0486    2.2391    1.4065 C   0  0  0  0  0
    6.4601    2.7157    1.0753 C   0  0  0  0  0
    6.6247    2.2144   -0.3673 C   0  0  0  0  0
    5.3259    2.4263   -0.9614 O   0  0  0  0  0
    7.0475    0.7687   -0.5037 C   0  0  0  0  0
    8.2588    0.3667    0.0603 C   0  0  0  0  0
    8.7079   -0.9501   -0.0444 C   0  0  0  0  0
    7.9235   -1.9026   -0.6975 C   0  0  0  0  0
    6.7082   -1.5266   -1.2680 C   0  0  0  0  0
    6.2939   -0.1927   -1.1951 C   0  0  0  0  0
    5.8586   -2.3572   -1.9461 O   0  0  0  0  0
    5.9651   -3.7417   -1.6373 C   0  0  0  0  0
    9.0875    1.2907    0.6470 O   0  0  0  0  0
    8.6874    1.7074    1.8946 C   0  0  0  0  0
    9.6126    1.4819    2.9225 C   0  0  0  0  0
    9.3382    1.8973    4.2221 C   0  0  0  0  0
    8.1468    2.5599    4.4917 C   0  0  0  0  0
    7.2343    2.8043    3.4618 C   0  0  0  0  0
    7.4807    2.3773    2.1406 C   0  0  0  0  0
    1.8316    5.4320    0.7615 H   0  0  0  0  0
    0.4947    4.5204    1.4447 H   0  0  0  0  0
    0.8022    4.4488   -0.3038 H   0  0  0  0  0
    0.5598    2.1397    1.5555 H   0  0  0  0  0
    2.0104    1.2484    1.1644 H   0  0  0  0  0
    1.0041    1.9059   -0.1480 H   0  0  0  0  0
    3.7888    4.3311   -0.0210 H   0  0  0  0  0
    2.8591    3.3231   -1.1047 H   0  0  0  0  0
    3.8524    1.2840   -0.1130 H   0  0  0  0  0
    5.0654    1.2129    1.7968 H   0  0  0  0  0
    4.5609    2.8550    2.1689 H   0  0  0  0  0
    6.4233    3.8147    1.0177 H   0  0  0  0  0
    7.3409    2.8332   -0.9215 H   0  0  0  0  0
    9.6674   -1.2319    0.3797 H   0  0  0  0  0
    8.2967   -2.9182   -0.7685 H   0  0  0  0  0
    5.3617    0.0863   -1.6814 H   0  0  0  0  0
    5.1154   -4.2523   -2.1013 H   0  0  0  0  0
    5.9079   -3.9148   -0.5569 H   0  0  0  0  0
    6.8805   -4.1692   -2.0580 H   0  0  0  0  0
   10.5495    0.9761    2.7043 H   0  0  0  0  0
   10.0546    1.7123    5.0177 H   0  0  0  0  0
    7.9280    2.8978    5.5015 H   0  0  0  0  0
    6.3216    3.3473    3.7016 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5  9  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
  7  8  1  0  0  0
  7 24  1  0  0  0
  7 36  1  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 18  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL381664

>  <PubChem CID>
44402816

>  <Formula>
C20H23NO3

>  <Molecular Weight>
325.408000

>  <IUPAC Name>


>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(C)CC1CC2C(O1)C3=C(C=CC(=C3)OC)OC4=CC=CC=C24

>  <Isomeric SMILES>
CN(C)C[C@@H]1C[C@@H]2[C@H](O1)C3=C(C=CC(=C3)OC)OC4=CC=CC=C24

>  <InChI Std. ID>
InChI=1S/C20H23NO3/c1-21(2)12-14-11-16-15-6-4-5-7-18(15)24-19-9-8-13(22-3)10-17(19)20(16)23-14/h4-10,14,16,20H,11-12H2,1-3H3/t14-,16-,20-/m0/s1

>  <InChI Key>
WTOLUTWFGQZSLB-UVFQYZLESA-N

