
 BDBM86261

 47 51  0  0  0  0  0  0  0  0999 V2000
    1.3318   -0.9772   -1.3239 C   0  0  0  0  0
    2.3537   -0.5030   -0.2488 C   0  0  0  0  0
    1.4961   -0.3237    1.0211 C   0  0  0  0  0
    1.4917   -1.1346    1.9459 O   0  0  0  0  0
    0.5733    0.9194    1.0380 C   0  0  0  0  0
    1.2182    2.2465    0.5528 C   0  0  0  0  0
    2.1302    2.0634   -0.6929 C   0  0  0  0  0
    3.0380    0.8794   -0.3544 C   0  0  0  0  0
    3.9898    1.2052    0.8627 C   0  0  0  0  0
    4.2996    2.6949    1.0772 C   0  0  0  0  0
    4.1758    3.5514   -0.0906 N   0  0  0  0  0
    3.1468    3.2050   -1.0904 C   0  0  0  0  0
    3.9558    2.7960   -2.4046 C   0  0  0  0  0
    4.4702    1.3749   -2.3974 C   0  0  0  0  0
    3.9514    0.5162   -1.4557 C   0  0  0  0  0
    4.2247   -0.8371   -1.3681 C   0  0  0  0  0
    5.1263   -1.3966   -2.2346 C   0  0  0  0  0
    5.7063   -0.5697   -3.2056 C   0  0  0  0  0
    5.3691    0.8074   -3.2988 C   0  0  0  0  0
    5.4371   -2.7172   -2.1880 O   0  0  0  0  0
    3.4583   -1.4482   -0.3813 O   0  0  0  0  0
    4.1782    4.9664    0.2628 C   0  0  0  0  0
    1.2810    1.7180   -1.8067 O   0  0  0  0  0
    0.4578    2.7353   -2.3598 C   0  0  0  0  0
    1.7202   -0.8889   -2.3444 H   0  0  0  0  0
    0.3670   -0.4661   -1.2882 H   0  0  0  0  0
    1.1206   -2.0442   -1.1745 H   0  0  0  0  0
    0.2189    1.0597    2.0658 H   0  0  0  0  0
   -0.3081    0.6930    0.4297 H   0  0  0  0  0
    0.4146    2.9625    0.3557 H   0  0  0  0  0
    1.7573    2.6739    1.3980 H   0  0  0  0  0
    3.5552    0.8390    1.8006 H   0  0  0  0  0
    4.9477    0.6725    0.7758 H   0  0  0  0  0
    3.6740    3.0693    1.8962 H   0  0  0  0  0
    5.3256    2.7720    1.4607 H   0  0  0  0  0
    2.5733    4.1046   -1.3460 H   0  0  0  0  0
    3.2932    2.9038   -3.2717 H   0  0  0  0  0
    4.7926    3.4891   -2.5591 H   0  0  0  0  0
    6.4139   -0.9962   -3.9125 H   0  0  0  0  0
    5.8194    1.4126   -4.0817 H   0  0  0  0  0
    4.9257   -3.0872   -1.4435 H   0  0  0  0  0
    5.0347    5.2077    0.9024 H   0  0  0  0  0
    3.2613    5.2524    0.7902 H   0  0  0  0  0
    4.2722    5.5905   -0.6331 H   0  0  0  0  0
   -0.1574    2.2756   -3.1391 H   0  0  0  0  0
    1.0529    3.5201   -2.8315 H   0  0  0  0  0
   -0.2162    3.1678   -1.6182 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  8  1  0  0  0
  2 21  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 12  1  0  0  0
  7 23  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 22  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 39  1  0  0  0
 19 40  1  0  0  0
 20 41  1  0  0  0
 22 42  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 24 45  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
M  END

>  <Chemical Name>
BDBM86261

>  <PubChem CID>
14424086

>  <Formula>
C19H23NO4

>  <Molecular Weight>
329.396000

>  <IUPAC Name>
9-hydroxy-4a-methoxy-3,7a-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC12C(=O)CCC3(C14CCN(C3CC5=C4C(=C(C=C5)O)O2)C)OC

>  <Isomeric SMILES>
CC12C(=O)CCC3(C14CCN(C3CC5=C4C(=C(C=C5)O)O2)C)OC

>  <InChI Std. ID>
InChI=1S/C19H23NO4/c1-17-14(22)6-7-19(23-3)13-10-11-4-5-12(21)16(24-17)15(11)18(17,19)8-9-20(13)2/h4-5,13,21H,6-10H2,1-3H3

>  <InChI Key>
DENICFHULARDRG-UHFFFAOYSA-N

