430245
  -OEChem-05112409402D

 37 41  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  0  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
    3.6897    0.4755    0.0000 C   0  0  0  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
    5.3370    0.4755    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
    5.5918    0.2219    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
    4.5133   -1.9022    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
    3.6897   -2.3777    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
    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
    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
    2.8660   -2.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5830   -1.4050    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
    3.6897   -2.9977    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
    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
    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 16  1  0  0  0  0
  2 14  1  0  0  0  0
  2 36  1  0  0  0  0
  3 19  1  0  0  0  0
  3 37  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 31  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 15  1  0  0  0  0
  6 21  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 18  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
430245

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
467

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAASAAAAA8YIEAAAAWAEjBAAAAHgAQCAAADzzhmAYwBoLABgCAAiBCAAACCAAgIAAIiIAOiIgNNiKGsRuGeCOk0BGLuAew8PcPoAABAAAYQADQAAaAADSAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2

> <PUBCHEM_IUPAC_INCHIKEY>
ONBWJWYUHXVEJS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.3

> <PUBCHEM_EXACT_MASS>
271.12084340

> <PUBCHEM_MOLECULAR_FORMULA>
C16H17NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
271.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CNC2CC3=C4C15C2C=CC(C5OC4=C(C=C3)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CNC2CC3=C4C15C2C=CC(C5OC4=C(C=C3)O)O

> <PUBCHEM_CACTVS_TPSA>
61.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
271.12084340

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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
12  18  8
16  19  8
18  20  8
19  20  8
14  2  3
5  10  3
6  15  3
8  11  3
9  12  8
9  16  8

$$$$