5362460
  -OEChem-05062421012D

 62 68  0     1  0  0  0  0  0999 V2000
    4.8294    0.0528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.9022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.9021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7587   -0.9511    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -5.4022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.4022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878   -0.4755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1114   -0.9511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9351   -0.4755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641   -0.9511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8373    0.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9351    0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1899    0.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1114    0.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1114   -1.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878   -2.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4399   -1.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1114    1.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    2.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    3.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    4.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6578   -1.6022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2265   -1.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6476   -1.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9740    0.8266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2776    0.4887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5457    0.3679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1471    1.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7820    0.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0970    0.8349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6484   -2.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878   -2.9977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9860   -2.1055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.1371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8938   -1.2609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6484    2.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    2.9977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.5922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    5.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
 18  2  1  6  0  0  0
  2 26  1  0  0  0  0
  3 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4 26  2  0  0  0  0
  5 27  2  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7 31  1  0  0  0  0
  7 35  2  0  0  0  0
  8 34  1  0  0  0  0
  8 37  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  1  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 38  1  1  0  0  0
 11 15  1  0  0  0  0
 11 39  1  6  0  0  0
 12 18  1  0  0  0  0
 12 40  1  1  0  0  0
 13 16  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 17  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 23  1  0  0  0  0
 18 21  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  2  0  0  0  0
 19 48  1  0  0  0  0
 20 24  2  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 25  2  0  0  0  0
 23 53  1  0  0  0  0
 24 25  1  0  0  0  0
 25 54  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 33  1  0  0  0  0
 29 34  2  0  0  0  0
 30 32  2  0  0  0  0
 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 35  1  0  0  0  0
 32 57  1  0  0  0  0
 33 36  2  0  0  0  0
 33 58  1  0  0  0  0
 34 59  1  0  0  0  0
 35 60  1  0  0  0  0
 36 37  1  0  0  0  0
 36 61  1  0  0  0  0
 37 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5362460

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
943

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAA8eLECAAAWAEjB8AAAHgAAAAAADzzhmgY+jpMIFACoAjD3TACCiCA1IiAI2CE+7NgNJvrEtZuGO6rmwBHK6ce48f8PoAABAAAYQADQAAaAADSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(4R,4aR,7S,7aR,12bS)-3-methyl-9-(pyridine-3-carbonyloxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pyridine-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
3-pyridinecarboxylic acid [(4R,4aR,7S,7aR,12bS)-3-methyl-9-[oxo(3-pyridinyl)methoxy]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(4<I>R</I>,4<I>a</I><I>R</I>,7<I>S</I>,7<I>a</I><I>R</I>,12<I>b</I><I>S</I>)-3-methyl-9-(pyridine-3-carbonyloxy)-2,4,4<I>a</I>,7,7<I>a</I>,13-hexahydro-1<I>H</I>-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pyridine-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
[(4R,4aR,7S,7aR,12bS)-3-methyl-9-(pyridine-3-carbonyloxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pyridine-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(4R,4aR,7S,7aR,12bS)-3-methyl-9-pyridin-3-ylcarbonyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pyridine-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
nicotinic acid [(4R,4aR,7S,7aR,12bS)-3-methyl-9-nicotinoyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H25N3O5/c1-32-13-10-29-20-7-9-23(36-28(34)19-5-3-12-31-16-19)26(29)37-25-22(8-6-17(24(25)29)14-21(20)32)35-27(33)18-4-2-11-30-15-18/h2-9,11-12,15-16,20-21,23,26H,10,13-14H2,1H3/t20-,21+,23-,26-,29-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HNDXBGYRMHRUFN-CIVUWBIHSA-N

> <PUBCHEM_XLOGP3>
2.7

> <PUBCHEM_EXACT_MASS>
495.17942091

> <PUBCHEM_MOLECULAR_FORMULA>
C29H25N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
495.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC23C4C1CC5=C2C(=C(C=C5)OC(=O)C6=CN=CC=C6)OC3C(C=C4)OC(=O)C7=CN=CC=C7

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC(=O)C6=CN=CC=C6)O[C@H]3[C@H](C=C4)OC(=O)C7=CN=CC=C7

> <PUBCHEM_CACTVS_TPSA>
90.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
495.17942091

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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  38  5
11  39  6
12  40  5
14  17  8
14  20  8
17  23  8
18  2  6
20  24  8
23  25  8
24  25  8
28  30  8
28  31  8
29  33  8
29  34  8
30  32  8
32  35  8
33  36  8
36  37  8
7  31  8
7  35  8
8  34  8
8  37  8
9  13  5

$$$$