273032
  -OEChem-05052420292D

 42 46  0     1  0  0  0  0  0999 V2000
    2.2314    0.0528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1607   -0.9511    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.6897   -0.4755    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5133   -0.9511    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -0.9511    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3370   -0.4755    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2392    0.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897    0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133   -1.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9022    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3370    0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897   -2.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5918    0.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133    0.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8418   -1.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133    1.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897    2.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0503   -1.2611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2705   -1.1235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8739   -0.1655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760    0.8266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795    0.4887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7254   -2.4848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1239   -1.7945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9476    0.3679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5490    1.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912   -2.8526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0882   -2.8526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1840    0.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4989    0.8349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3879   -2.1055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.1371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2957   -1.2609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0503    2.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897    2.9977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 40  1  0  0  0  0
  3 20  1  0  0  0  0
  3 42  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  9 15  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  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 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
273032

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
457

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAASAAAAA8YMEAAAAWAEjxAAAAHgAACAAADzzhmAYyBoMABgCAAiBCAAACCAAgIAAIiAAOiIgNNiKGsRuGeCOkwBGLuAew8PcPoAABAAAYQADQAAaAADSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol

> <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-methyl-2,4,4<I>a</I>,5,6,7,7<I>a</I>,13-octahydro-1<I>H</I>-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol

> <PUBCHEM_IUPAC_NAME>
3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
IJVCSMSMFSCRME-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
287.15214353

> <PUBCHEM_MOLECULAR_FORMULA>
C17H21NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
287.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(CC4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(CC4)O

> <PUBCHEM_CACTVS_TPSA>
52.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
287.15214353

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
7  1  3
10  16  8
10  17  8
16  19  8
17  20  8
19  21  8
12  2  3
20  21  8
5  9  3
6  11  3
8  13  3

$$$$