
 BU-46

 62 69  0  0  0  0  0  0  0  0999 V2000
    4.5135    1.0054    0.4672 C   0  0  0  0  0
    4.2586    0.6839   -0.8927 O   0  0  0  0  0
    3.7060    1.7309   -1.6858 C   0  0  0  0  0
    2.2477    1.9853   -1.3530 C   0  0  0  0  0
    1.6147    2.8249   -2.1902 C   0  0  0  0  0
    2.4878    3.4417   -3.3071 C   0  0  0  0  0
    1.8040    4.6237   -4.0668 C   0  0  0  0  0
    1.3536    5.7711   -3.0570 C   0  0  0  0  0
    2.2158    5.9312   -1.8210 C   0  0  0  0  0
    3.2829    5.0655   -1.6436 C   0  0  0  0  0
    3.7519    4.0758   -2.6458 C   0  0  0  0  0
    4.5052    3.0934   -1.7147 C   0  0  0  0  0
    4.6981    3.7488   -0.4175 O   0  0  0  0  0
    3.9060    4.8678   -0.4339 C   0  0  0  0  0
    3.6081    5.6919    0.6286 C   0  0  0  0  0
    2.6250    6.6765    0.4579 C   0  0  0  0  0
    1.9088    6.7765   -0.7550 C   0  0  0  0  0
    4.2396    5.5186    1.8220 O   0  0  0  0  0
    4.6865    4.7688   -3.6569 C   0  0  0  0  0
    3.9416    5.7077   -4.6176 C   0  0  0  0  0
    2.7168    5.0966   -5.1542 N   0  0  0  0  0
    2.0078    5.9746   -6.0964 C   0  0  0  0  0
    2.8366    6.2899   -7.3079 C   0  0  0  0  0
    3.4682    7.6529   -7.4728 C   0  0  0  0  0
    2.3070    7.2572   -8.3387 C   0  0  0  0  0
    3.0018    2.2372   -4.1510 C   0  0  0  0  0
    3.7036    1.2159   -3.1803 C   0  0  0  0  0
    3.0004   -0.1262   -3.4331 C   0  0  0  0  0
    2.5209   -0.0202   -4.8768 C   0  0  0  0  0
    2.0053    1.4145   -4.9885 C   0  0  0  0  0
    0.6714    1.4923   -4.5106 O   0  0  0  0  0
    4.6764    0.0680    1.0076 H   0  0  0  0  0
    3.6708    1.5223    0.9353 H   0  0  0  0  0
    5.4284    1.5965    0.5546 H   0  0  0  0  0
    1.7448    1.4686   -0.5466 H   0  0  0  0  0
    0.5540    3.0338   -2.1150 H   0  0  0  0  0
    0.8953    4.2372   -4.5472 H   0  0  0  0  0
    0.3441    5.5101   -2.7114 H   0  0  0  0  0
    1.2620    6.7397   -3.5565 H   0  0  0  0  0
    5.5184    2.8835   -2.0817 H   0  0  0  0  0
    2.3575    7.3388    1.2764 H   0  0  0  0  0
    1.0865    7.4836   -0.8339 H   0  0  0  0  0
    3.9027    6.1755    2.4505 H   0  0  0  0  0
    5.2222    4.0147   -4.2466 H   0  0  0  0  0
    5.4658    5.3439   -3.1388 H   0  0  0  0  0
    4.6381    5.9391   -5.4318 H   0  0  0  0  0
    3.7265    6.6617   -4.1216 H   0  0  0  0  0
    1.6759    6.9035   -5.6202 H   0  0  0  0  0
    1.1087    5.4587   -6.4554 H   0  0  0  0  0
    3.3643    5.4217   -7.6868 H   0  0  0  0  0
    4.4498    7.7050   -7.9289 H   0  0  0  0  0
    3.2964    8.4032   -6.7090 H   0  0  0  0  0
    1.3509    7.7366   -8.1595 H   0  0  0  0  0
    2.5039    7.0428   -9.3834 H   0  0  0  0  0
    3.7738    2.5660   -4.8577 H   0  0  0  0  0
    4.7487    1.0928   -3.5015 H   0  0  0  0  0
    2.1436   -0.2768   -2.7675 H   0  0  0  0  0
    3.6798   -0.9730   -3.2923 H   0  0  0  0  0
    1.7545   -0.7704   -5.0933 H   0  0  0  0  0
    3.3666   -0.1728   -5.5577 H   0  0  0  0  0
    1.9970    1.7531   -6.0298 H   0  0  0  0  0
    0.1416    0.8518   -5.0149 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  3 12  1  0  0  0
  3 27  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6 26  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7 21  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 17  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 14  1  0  0  0
 11 19  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 41  1  0  0  0
 17 42  1  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 22 49  1  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 24 52  1  0  0  0
 25 53  1  0  0  0
 25 54  1  0  0  0
 26 27  1  0  0  0
 26 30  1  0  0  0
 26 55  1  0  0  0
 27 28  1  0  0  0
 27 56  1  0  0  0
 28 29  1  0  0  0
 28 57  1  0  0  0
 28 58  1  0  0  0
 29 30  1  0  0  0
 29 59  1  0  0  0
 29 60  1  0  0  0
 30 31  1  0  0  0
 30 61  1  0  0  0
 31 62  1  0  0  0
M  END

>  <Chemical Name>
BU-46

>  <PubChem CID>
57340162

>  <Formula>
C26H31NO4

>  <Molecular Weight>
421.537000

>  <IUPAC Name>


>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC12C=CC3(C4CC5=C6C3(C1OC6=C(C=C5)O)CCN4CC7CC7)C8C2CCC8O

>  <Isomeric SMILES>
COC12C=C[C@@]3([C@H]4CC5=C6[C@]3([C@H]1OC6=C(C=C5)O)CCN4CC7CC7)C8C2CC[C@H]8O

>  <InChI Std. ID>
InChI=1S/C26H31NO4/c1-30-26-9-8-24(21-16(26)5-7-17(21)28)19-12-15-4-6-18(29)22-20(15)25(24,23(26)31-22)10-11-27(19)13-14-2-3-14/h4,6,8-9,14,16-17,19,21,23,28-29H,2-3,5,7,10-13H2,1H3/t16?,17-,19-,21?,23-,24-,25+,26?/m1/s1

>  <InChI Key>
DKJLFLVTHYALFV-ACANVFNVSA-N

