5488848
  -OEChem-05102420592D

 43 47  0     1  0  0  0  0  0999 V2000
    2.2314    0.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1607   -0.2611    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -1.7122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7122    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7122    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    3.6897    0.2145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5133   -0.2611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8660   -0.2611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3370    0.2145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2392    0.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897    1.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133   -1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3370    1.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897   -1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5918    0.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133    1.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8418   -0.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133    2.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897    3.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0597   -0.9122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496   -0.4975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284   -0.5840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760    1.5166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6796    1.1787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7254   -1.7948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1239   -1.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9476    1.0579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5490    1.7481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912   -2.1626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0882   -2.1626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1840    1.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4989    1.5249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3879   -1.4155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2642   -1.4471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2957   -0.5709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0503    2.9021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897    3.6877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2 22  1  0  0  0  0
  2 43  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  2  0  0  0  0
 14  4  1  1  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  1  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  1  0  0  0
  9 14  1  0  0  0  0
  9 25  1  1  0  0  0
 10 15  1  0  0  0  0
 10 26  1  6  0  0  0
 11 17  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  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 23  2  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 23 42  1  0  0  0  0
M  CHG  2   5   1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
5488848

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
565

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAASAAAAA8YMEAAAAWAEjxAAAAHgAICAAADzzhmAYyBoMABgCCAiBCAAACCAAgIAAIiAAOiIgPJiKGsRuHeCOkwBGLuAew8PcPoAABAAAYQADQAAaAADSgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4R,4aR,7R,7aR,12bS)-7-azido-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(4R,4aR,7R,7aR,12bS)-7-azido-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-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>R</I>,7<I>a</I><I>R</I>,12<I>b</I><I>S</I>)-7-azido-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]isoquinolin-9-ol

> <PUBCHEM_IUPAC_NAME>
(4R,4aR,7R,7aR,12bS)-7-azido-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4R,4aR,7R,7aR,12bS)-7-azido-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4R,4aR,7R,7aR,12bS)-7-azido-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H20N4O2/c1-21-7-6-17-10-3-4-11(19-20-18)16(17)23-15-13(22)5-2-9(14(15)17)8-12(10)21/h2,5,10-12,16,22H,3-4,6-8H2,1H3/t10-,11+,12+,16-,17-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KZOKOEQTKWBKOK-XHQKLZHNSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
312.15862589

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
312.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(CC4)N=[N+]=[N-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@@H](CC4)N=[N+]=[N-]

> <PUBCHEM_CACTVS_TPSA>
47.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.15862589

> <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>
10  26  6
12  18  8
12  19  8
18  21  8
19  22  8
21  23  8
22  23  8
14  4  5
7  11  5
8  24  5
9  25  5

$$$$