
 BDBM50098673

 54 60  0  0  0  0  0  0  0  0999 V2000
    3.6644   -1.1311    1.8945 C   0  0  0  0  0
    3.6816    0.2684    1.3230 C   0  0  0  0  0
    3.1148    1.2594    2.0302 C   0  0  0  0  0
    4.2787    0.4578    0.0823 N   0  0  0  0  0
    5.0568   -0.5893   -0.6708 C   0  0  0  0  0
    5.7170   -0.0724   -2.0364 C   0  0  0  0  0
    6.0256    1.4952   -2.2067 C   0  0  0  0  0
    7.3647    1.6784   -2.9450 C   0  0  0  0  0
    8.4148    2.0641   -1.9569 C   0  0  0  0  0
    8.2766    2.1038   -0.5748 C   0  0  0  0  0
    6.9590    1.8314    0.1318 C   0  0  0  0  0
    5.8139    2.1955   -0.8452 C   0  0  0  0  0
    4.3333    1.7300   -0.6270 C   0  0  0  0  0
    3.2995    2.6408   -1.3112 C   0  0  0  0  0
    3.8498    2.8623   -2.7696 C   0  0  0  0  0
    5.1285    2.3265   -3.1118 C   0  0  0  0  0
    5.8846    2.9071   -4.1051 C   0  0  0  0  0
    5.3140    3.8250   -4.9649 C   0  0  0  0  0
    3.9842    4.2141   -4.7757 C   0  0  0  0  0
    3.2592    3.7657   -3.6543 C   0  0  0  0  0
    6.0450    4.4134   -5.9526 O   0  0  0  0  0
    7.2398    2.6817   -3.9885 O   0  0  0  0  0
    5.8369    3.6496   -0.8752 O   0  0  0  0  0
    9.5386    2.4783   -0.0358 C   0  0  0  0  0
   10.0265    2.6909    1.2682 C   0  0  0  0  0
   11.3610    3.0721    1.4496 C   0  0  0  0  0
   12.2056    3.2440    0.3557 C   0  0  0  0  0
   11.7452    3.0424   -0.9490 C   0  0  0  0  0
   10.4084    2.6611   -1.1155 C   0  0  0  0  0
    9.6992    2.4078   -2.2699 N   0  0  0  0  0
    3.1588   -1.8181    1.2077 H   0  0  0  0  0
    3.1356   -1.1826    2.8527 H   0  0  0  0  0
    4.6848   -1.4892    2.0648 H   0  0  0  0  0
    2.6520    1.0756    2.9944 H   0  0  0  0  0
    3.0973    2.2842    1.6789 H   0  0  0  0  0
    4.3928   -1.4278   -0.9123 H   0  0  0  0  0
    5.8506   -0.9827   -0.0262 H   0  0  0  0  0
    5.0677   -0.3864   -2.8653 H   0  0  0  0  0
    6.6423   -0.6514   -2.1511 H   0  0  0  0  0
    7.6775    0.7593   -3.4573 H   0  0  0  0  0
    6.9602    0.7885    0.4504 H   0  0  0  0  0
    6.8958    2.4534    1.0328 H   0  0  0  0  0
    4.0343    1.1022   -1.4733 H   0  0  0  0  0
    2.2977    2.1954   -1.3511 H   0  0  0  0  0
    3.2353    3.6059   -0.7976 H   0  0  0  0  0
    3.5420    4.9484   -5.4442 H   0  0  0  0  0
    2.2824    4.1922   -3.4416 H   0  0  0  0  0
    6.9537    4.0764   -5.8475 H   0  0  0  0  0
    6.6711    3.9333   -1.2923 H   0  0  0  0  0
    9.3754    2.5635    2.1281 H   0  0  0  0  0
   11.7392    3.2377    2.4554 H   0  0  0  0  0
   13.2390    3.5431    0.5174 H   0  0  0  0  0
   12.4063    3.1824   -1.7982 H   0  0  0  0  0
   10.0792    2.4776   -3.2044 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  7 16  1  0  0  0
  8  9  1  0  0  0
  8 22  1  0  0  0
  8 40  1  0  0  0
  9 10  2  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 10 24  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 23  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 22 17  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 46  1  0  0  0
 20 47  1  0  0  0
 21 48  1  0  0  0
 23 49  1  0  0  0
 24 29  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 26 27  2  0  0  0
 26 51  1  0  0  0
 27 28  1  0  0  0
 27 52  1  0  0  0
 28 29  2  0  0  0
 28 53  1  0  0  0
 29 30  1  0  0  0
 30 54  1  0  0  0
M  END

>  <Chemical Name>
BDBM50098673

>  <PubChem CID>
44282803

>  <Formula>
C25H24N2O3

>  <Molecular Weight>
400.478000

>  <IUPAC Name>


>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(=C)N1CCC23C4C5=C(CC2(C1CC6=C3C(=C(C=C6)O)O4)O)C7=CC=CC=C7N5

>  <Isomeric SMILES>
CC(=C)N1CC[C@]23[C@@H]4C5=C(C[C@]2(C1CC6=C3C(=C(C=C6)O)O4)O)C7=CC=CC=C7N5

>  <InChI Std. ID>
InChI=1S/C25H24N2O3/c1-13(2)27-10-9-24-20-14-7-8-18(28)22(20)30-23(24)21-16(12-25(24,29)19(27)11-14)15-5-3-4-6-17(15)26-21/h3-8,19,23,26,28-29H,1,9-12H2,2H3/t19?,23-,24-,25+/m0/s1

>  <InChI Key>
AQESDYHCPQZRRJ-DYZJZLFBSA-N

