5360241
  -OEChem-05072415112D

 46 50  0     1  0  0  0  0  0999 V2000
    2.2314   -0.1372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1561   -1.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1607   -1.1411    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.6897   -0.6655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5133   -1.1411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3370   -0.6655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660   -1.1411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2392    0.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897    0.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133   -2.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3370    0.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897   -2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5918    0.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133    0.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8418   -1.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133    1.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897    2.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284   -1.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496   -1.3775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760    0.6366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795    0.2987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7254   -2.6748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1239   -1.9845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9476    0.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5490    0.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912   -3.0426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0882   -3.0426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1840    0.2157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4989    0.6449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638   -2.5177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3879   -2.2955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.3271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2957   -1.4509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0503    2.0222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897    2.8077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    3.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    3.2122    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 37  1  0  0  0  0
 13  3  1  6  0  0  0
  3 42  1  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 16  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 14  1  0  0  0  0
  8 24  1  6  0  0  0
  9 13  1  0  0  0  0
  9 25  1  1  0  0  0
 10 16  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  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
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5360241

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
515

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAASAAAAA8YMEAAAAWAEjxAAAAHgAACAAADnzhmAYyBoMABgCAAiBCAAACCAAgIAAIiAAOiIgPNiKEsRuGeCKlwBGbqAfw8P8PoAABAAAYQADSAAaQADSgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4R,4aS,7S,7aR,12bS)-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(4R,4aS,7S,7aR,12bS)-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>R</I>,4<I>a</I><I>S</I>,7<I>S</I>,7<I>a</I><I>R</I>,12<I>b</I><I>S</I>)-9-methoxy-3-methyl-1,2,4,5,6,7,7<I>a</I>,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4<I>a</I>,7-diol

> <PUBCHEM_IUPAC_NAME>
(4R,4aS,7S,7aR,12bS)-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4R,4aS,7S,7aR,12bS)-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4R,4aS,7S,7aR,12bS)-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H23NO4/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/h3-4,11,13,16,20-21H,5-9H2,1-2H3/t11-,13+,16-,17-,18+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LHTAJTFGGUDLRH-QMVVXIJUSA-N

> <PUBCHEM_XLOGP3>
-0.8

> <PUBCHEM_EXACT_MASS>
317.16270821

> <PUBCHEM_MOLECULAR_FORMULA>
C18H23NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
317.4

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

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

> <PUBCHEM_CACTVS_TPSA>
62.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
317.16270821

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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  17  8
11  18  8
17  20  8
18  21  8
7  2  5
20  22  8
21  22  8
13  3  6
6  10  5
8  24  6
9  25  5

$$$$