5284603
  -OEChem-05112414592D

 44 48  0     1  0  0  0  0  0999 V2000
    2.2314   -0.4472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1561   -2.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1607   -1.4511    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.6897   -0.9755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5133   -1.4511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3370   -0.9755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660   -1.4511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2392   -0.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897   -0.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133   -2.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370   -0.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5918   -0.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133    0.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897   -2.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8418   -2.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133    1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284   -1.7740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496   -1.6875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760    0.3266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795   -0.0113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7254   -2.9848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1239   -2.2945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9476   -0.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5490    0.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1840   -0.0943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4989    0.3349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912   -3.3526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0882   -3.3526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638   -2.8277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3879   -2.6055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.6371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2957   -1.7609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0503    1.7122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897    2.4977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    2.9021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.9021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  7  2  1  1  0  0  0
  2 36  1  0  0  0  0
  3 17  2  0  0  0  0
  4 21  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  6  0  0  0
  9 17  1  0  0  0  0
  9 25  1  1  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 18 21  2  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5284603

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
553

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAASAAAAA8YMEAAAAWAEjxAAAAHgAACAAADnzhmAYyBoMABgCIAqBSAAICCAAgIAAIiAFOiIgPJjKEsR+GeCKlwBGaqAf6/f/foAABAAAYQADQAAaQADSgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

> <PUBCHEM_IUPAC_CAS_NAME>
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>R</I>,4<I>a</I><I>S</I>,7<I>a</I><I>R</I>,12<I>b</I><I>S</I>)-4<I>a</I>-hydroxy-9-methoxy-3-methyl-2,4,5,6,7<I>a</I>,13-hexahydro-1<I>H</I>-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

> <PUBCHEM_IUPAC_NAME>
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-oxidanyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BRUQQQPBMZOVGD-XFKAJCMBSA-N

> <PUBCHEM_XLOGP3>
1.2

> <PUBCHEM_EXACT_MASS>
315.14705815

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
315.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O

> <PUBCHEM_CACTVS_TPSA>
59

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
315.14705815

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  15  8
11  18  8
15  20  8
18  21  8
7  2  5
20  22  8
21  22  8
6  10  5
8  24  6
9  25  5

$$$$