
 BDBM50140910

 44 49  0  0  0  0  0  0  0  0999 V2000
    0.1089   -0.1153   -0.7033 C   0  0  0  0  0
    1.0037    0.7924   -0.0038 N   0  0  0  0  0
    2.3510    0.7576   -0.5496 C   0  0  0  0  0
    3.2540    1.9316   -0.1840 C   0  0  0  0  0
    2.6948    2.9524    0.8279 C   0  0  0  0  0
    1.3047    2.6916    1.4316 C   0  0  0  0  0
    0.4533    2.1277    0.2646 C   0  0  0  0  0
    0.4384    3.1579   -0.9565 C   0  0  0  0  0
    1.2917    4.3980   -0.7031 C   0  0  0  0  0
    2.3868    4.2412    0.1471 C   0  0  0  0  0
    2.9698    5.2879    0.8261 C   0  0  0  0  0
    2.6248    6.5796    0.5040 C   0  0  0  0  0
    1.6316    6.7922   -0.4605 C   0  0  0  0  0
    0.9434    5.7034   -1.0463 C   0  0  0  0  0
    3.1800    7.6424    1.1466 O   0  0  0  0  0
    3.6648    4.8836    1.9501 O   0  0  0  0  0
    3.7858    3.4342    1.7845 C   0  0  0  0  0
    3.7680    2.5891    3.0519 C   0  0  0  0  0
    2.6239    1.8785    3.4557 C   0  0  0  0  0
    1.2998    1.9364    2.7516 C   0  0  0  0  0
    2.7140    1.0378    4.5742 C   0  0  0  0  0
    3.9298    0.8595    5.2092 C   0  0  0  0  0
    5.0181    1.5620    4.7255 C   0  0  0  0  0
    4.9620    2.4179    3.6758 N   0  0  0  0  0
   -0.8110   -0.2670   -0.1285 H   0  0  0  0  0
    0.5728   -1.1057   -0.8089 H   0  0  0  0  0
   -0.1510    0.2480   -1.7025 H   0  0  0  0  0
    2.3328    0.6698   -1.6436 H   0  0  0  0  0
    2.8353   -0.1595   -0.1861 H   0  0  0  0  0
    4.2036    1.5161    0.1742 H   0  0  0  0  0
    3.5243    2.4452   -1.1200 H   0  0  0  0  0
    0.8139    3.6403    1.7198 H   0  0  0  0  0
   -0.5767    2.0157    0.6277 H   0  0  0  0  0
    0.7676    2.6799   -1.8856 H   0  0  0  0  0
   -0.6030    3.4657   -1.1131 H   0  0  0  0  0
    1.3289    7.8097   -0.6957 H   0  0  0  0  0
    0.0902    5.9001   -1.6910 H   0  0  0  0  0
    3.8189    7.2648    1.7813 H   0  0  0  0  0
    4.7801    3.2991    1.3307 H   0  0  0  0  0
    0.8990    0.9266    2.6281 H   0  0  0  0  0
    0.5983    2.4486    3.4300 H   0  0  0  0  0
    1.8377    0.4971    4.9249 H   0  0  0  0  0
    4.0262    0.1843    6.0504 H   0  0  0  0  0
    6.0028    1.4306    5.1667 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  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 17  1  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 20  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 36  1  0  0  0
 14 37  1  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 19  2  0  0  0
 18 24  1  0  0  0
 19 21  1  0  0  0
 20 19  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 21 22  2  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 23 24  2  0  0  0
 23 44  1  0  0  0
M  END

>  <Chemical Name>
BDBM50140910

>  <PubChem CID>
44280395

>  <Formula>
C20H20N2O2

>  <Molecular Weight>
320.392000

>  <IUPAC Name>


>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C6=C(C4)C=CC=N6

>  <Isomeric SMILES>
CN1CC[C@]23[C@@H]4C1CC5=C2C(=C(C=C5)O)O[C@H]3C6=C(C4)C=CC=N6

>  <InChI Std. ID>
InChI=1S/C20H20N2O2/c1-22-8-6-20-13-9-12-3-2-7-21-17(12)19(20)24-18-15(23)5-4-11(16(18)20)10-14(13)22/h2-5,7,13-14,19,23H,6,8-10H2,1H3/t13-,14?,19-,20-/m0/s1

>  <InChI Key>
AYGOLJCOJMGZAR-GEQWREAYSA-N

