3083791
  -OEChem-04192410522D

 66 72  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
    2.0000    3.9022    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
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    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
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    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
   10.4145   -1.4594    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
   11.0957   -2.1915    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
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    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
    3.7321    4.9022    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
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    2.0000    4.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    8.9195   -2.0203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 18  2  1  6  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
3083791

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1000

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAA8eLECAAAWAEjB8AAAHgAAAAAADzzhmgY8jpMIFACoAjD3TACCiCA1IiAI2CE+7NgNJvrEtZuGO6rmwBHK6ce48f8PoAABAAAYQADQAAaAADSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(4S,4aR,7S,7aR,12bS)-3-allyl-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 [(4S,4aR,7S,7aR,12bS)-9-[oxo(3-pyridinyl)methoxy]-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(4<I>S</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-prop-2-enyl-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>
[(4S,4aR,7S,7aR,12bS)-3-prop-2-enyl-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>
[(4S,4aR,7S,7aR,12bS)-3-prop-2-enyl-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 [(4S,4aR,7S,7aR,12bS)-3-allyl-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/C31H27N3O5/c1-2-14-34-15-11-31-22-8-10-25(38-30(36)21-6-4-13-33-18-21)28(31)39-27-24(9-7-19(26(27)31)16-23(22)34)37-29(35)20-5-3-12-32-17-20/h2-10,12-13,17-18,22-23,25,28H,1,11,14-16H2/t22-,23-,25-,28-,31-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BFYWWTIGNJJAHF-DDTKZYEJSA-N

> <PUBCHEM_XLOGP3>
3.7

> <PUBCHEM_EXACT_MASS>
521.19507097

> <PUBCHEM_MOLECULAR_FORMULA>
C31H27N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
521.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCN1CCC23C4C1CC5=C2C(=C(C=C5)OC(=O)C6=CN=CC=C6)OC3C(C=C4)OC(=O)C7=CN=CC=C7

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCN1CC[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>
521.19507097

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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  40  5
11  41  5
12  42  5
14  17  8
14  20  8
17  23  8
18  2  6
20  24  8
23  25  8
24  25  8
30  32  8
30  33  8
31  35  8
31  36  8
32  34  8
34  37  8
35  38  8
38  39  8
7  33  8
7  37  8
8  36  8
8  39  8
9  13  5

$$$$