5464304
  -OEChem-05211309502D

 56 61  0     1  0  0  0  0  0999 V2000
    4.8294    1.0528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.4022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7587    0.0489    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -4.4022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    0.5245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1114    0.0489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641    0.0489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9351    0.5245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8373    1.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    1.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1114   -0.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9351    1.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878   -1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1899    1.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1114    1.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4399   -0.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1114    2.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    3.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4021    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
    2.0000   -2.9021    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
    7.6578   -0.6022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6476   -0.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2265   -0.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9740    1.8266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2776    1.4887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3235   -1.4848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7220   -0.7945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5457    1.3679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1471    2.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8892   -1.8526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6863   -1.8526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7820    1.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0970    1.8349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9860   -1.1055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.1371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8938   -0.2609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6484    3.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    3.9977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    4.4022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.0222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    4.4022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.2122    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
 14  2  1  6  0  0  0
  2 24  1  0  0  0  0
  3 22  1  0  0  0  0
  3 26  1  0  0  0  0
  4 24  2  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  5 20  1  0  0  0  0
  6 28  1  0  0  0  0
  6 30  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 31  1  1  0  0  0
  9 14  1  0  0  0  0
  9 32  1  1  0  0  0
 10 15  1  0  0  0  0
 10 33  1  6  0  0  0
 11 17  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  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 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  2  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 29  2  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 30  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5464304

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
688

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAA8eMECAAAWAEjxwAAAHgAAAAAADzzhmgY+jpMIFACoAjD3TACCiCA1IiAI2CE+7NgNJvrEtZuGOarmwBHK6ce48f8PoAABAAAYQADQAAaAADSAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H26N2O4/c1-26-11-9-24-16-6-8-19(29-23(27)15-4-3-10-25-13-15)22(24)30-21-18(28-2)7-5-14(20(21)24)12-17(16)26/h3-5,7,10,13,16-17,19,22H,6,8-9,11-12H2,1-2H3/t16-,17+,19-,22-,24-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GTGRMWCOZHEYRL-MJFIPZRTSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
406.189257

> <PUBCHEM_MOLECULAR_FORMULA>
C24H26N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
406.47424

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(CC4)OC(=O)C6=CN=CC=C6

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](CC4)OC(=O)C6=CN=CC=C6

> <PUBCHEM_CACTVS_TPSA>
60.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.189257

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  33  6
12  18  8
12  19  8
18  21  8
19  22  8
14  2  6
21  23  8
22  23  8
25  27  8
25  28  8
27  29  8
29  30  8
6  28  8
6  30  8
7  11  5
8  31  5
9  32  5

$$$$