5362518
  -OEChem-04192419542D

 42 46  0     1  0  0  0  0  0999 V2000
    2.2314   -0.2572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1607   -1.2611    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.6897   -0.7855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5133   -1.2611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3370   -0.7855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660   -1.2611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2392   -0.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897    0.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133   -2.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370    0.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5918   -0.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133    0.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897   -2.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8418   -1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133    1.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897    2.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0597   -1.9122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284   -1.5840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496   -1.4975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760    0.5166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795    0.1787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7254   -2.7948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1239   -2.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9476    0.0579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5490    0.7481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1840    0.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4989    0.5249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897   -3.3077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3879   -2.4155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.4471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2957   -1.5709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0503    1.9022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.1752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.0222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.2491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897    2.6877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 19  1  0  0  0  0
  2 42  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  1  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  1  0  0  0
  6 11  1  0  0  0  0
  6 23  1  6  0  0  0
  7 14  1  0  0  0  0
  7 24  1  1  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  2  0  0  0  0
 14 20  1  0  0  0  0
 15 19  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  2  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5362518

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
503

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAASAAAAA8YIEAAAAWAEjBAAAAHgAACAAADzzhmAYyBoMABgCAAiBCAAACCAAgIAAIiAAOiIgNJiKGsRuGeCOkwBGLuAew8PcPoAABAAAYQADQAAaAADSAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H21NO2/c1-10-3-5-12-13-9-11-4-6-14(20)16-15(11)18(12,17(10)21-16)7-8-19(13)2/h3-4,6,12-13,17,20H,5,7-9H2,1-2H3/t12-,13+,17-,18-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CUFWYVOFDYVCPM-GGNLRSJOSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
283.157228913

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
283.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCC2C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3C

> <PUBCHEM_CACTVS_TPSA>
32.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
283.157228913

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
13  18  8
15  19  8
18  21  8
19  21  8
4  8  5
5  22  5
6  23  6
7  24  5
9  13  8
9  15  8

$$$$