
 Rac-3,8,11-Tribromonantenine

 46 50  0  0  0  0  0  0  0  0999 V2000
    4.5269    0.1414   -1.6557 C   0  0  0  0  0
    5.1301    0.4621   -0.3614 N   0  0  0  0  0
    4.1143    0.7044    0.6658 C   0  0  0  0  0
    3.5225    2.1172    0.6372 C   0  0  0  0  0
    4.6128    3.1532    0.7625 C   0  0  0  0  0
    4.3624    4.4858    1.1220 C   0  0  0  0  0
    5.4069    5.4121    1.0894 C   0  0  0  0  0
    6.7064    4.9849    0.7592 C   0  0  0  0  0
    7.0302    3.6183    0.6342 C   0  0  0  0  0
    5.9345    2.7569    0.4340 C   0  0  0  0  0
    6.1252    1.5546   -0.4845 C   0  0  0  0  0
    7.5302    0.9411   -0.4444 C   0  0  0  0  0
    8.6824    1.8940   -0.1764 C   0  0  0  0  0
    8.4265    3.0940    0.5590 C   0  0  0  0  0
    9.5282    3.6719    1.2479 C   0  0  0  0  0
   10.8158    3.2397    0.9660 C   0  0  0  0  0
   11.0533    2.1935    0.1139 C   0  0  0  0  0
   10.0101    1.4733   -0.4335 C   0  0  0  0  0
   10.4237   -0.0831   -1.4426 Br  0  0  0  0  0
   12.3835    1.9191   -0.0079 O   0  0  0  0  0
   12.9587    2.9125    0.8563 C   0  0  0  0  0
   11.9713    3.7279    1.5076 O   0  0  0  0  0
    9.3476    4.8201    2.7702 Br  0  0  0  0  0
    7.6935    5.9056    0.4812 O   0  0  0  0  0
    7.3905    6.7276   -0.6458 C   0  0  0  0  0
    5.1247    6.7500    1.2468 O   0  0  0  0  0
    5.7259    7.2905    2.4231 C   0  0  0  0  0
    2.5967    5.0744    1.5351 Br  0  0  0  0  0
    3.8682   -0.7301   -1.5703 H   0  0  0  0  0
    5.2999   -0.1264   -2.3852 H   0  0  0  0  0
    3.9443    0.9749   -2.0637 H   0  0  0  0  0
    3.3085   -0.0371    0.5959 H   0  0  0  0  0
    4.5799    0.5293    1.6452 H   0  0  0  0  0
    2.8259    2.1920    1.4796 H   0  0  0  0  0
    2.9624    2.2862   -0.2899 H   0  0  0  0  0
    6.0245    2.0086   -1.4846 H   0  0  0  0  0
    7.6784    0.4147   -1.3939 H   0  0  0  0  0
    7.5716    0.1877    0.3554 H   0  0  0  0  0
   13.6159    3.5598    0.2640 H   0  0  0  0  0
   13.5593    2.4085    1.6221 H   0  0  0  0  0
    7.3749    7.7733   -0.3209 H   0  0  0  0  0
    6.4424    6.4863   -1.1425 H   0  0  0  0  0
    8.1954    6.6082   -1.3785 H   0  0  0  0  0
    5.6554    8.3826    2.3574 H   0  0  0  0  0
    6.7861    7.0375    2.5282 H   0  0  0  0  0
    5.1753    6.9642    3.3120 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  3  1  0  0  0
  2 11  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  7 26  1  0  0  0
  8  9  1  0  0  0
  8 24  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 11 12  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 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 23  1  0  0  0
 16 17  1  0  0  0
 16 22  1  0  0  0
 17 18  2  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 21 40  1  0  0  0
 24 25  1  0  0  0
 25 41  1  0  0  0
 25 42  1  0  0  0
 25 43  1  0  0  0
 26 27  1  0  0  0
 27 44  1  0  0  0
 27 45  1  0  0  0
 27 46  1  0  0  0
M  END

>  <Chemical Name>
Rac-3,8,11-Tribromonantenine

>  <PubChem CID>
54597801

>  <Formula>
C20H18Br3NO4

>  <Molecular Weight>
576.079000

>  <IUPAC Name>


>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CCC2=C(C(=C(C3=C2C1CC4=C3C(=C5C(=C4Br)OCO5)Br)OC)OC)Br

>  <Isomeric SMILES>
CN1CCC2=C(C(=C(C3=C2C1CC4=C3C(=C5C(=C4Br)OCO5)Br)OC)OC)Br

>  <InChI Std. ID>
InChI=1S/C20H18Br3NO4/c1-24-5-4-8-11-10(24)6-9-12(13(11)17(25-2)18(26-3)14(8)21)16(23)20-19(15(9)22)27-7-28-20/h10H,4-7H2,1-3H3

>  <InChI Key>
AHGVTHCSSBWIBV-UHFFFAOYSA-N

