659170
  -OEChem-05072408252D

 39 40  0     0  0  0  0  0  0999 V2000
    6.3981   -0.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981    0.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8947    1.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8856    1.7637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874    1.7544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874   -1.2544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8856   -1.2637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4005    0.1547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0181    0.7771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3957    1.3947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4329    1.3308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2027    2.1769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3566    1.9467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2 16  2  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  3 33  1  0  0  0  0
  4 19  3  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  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 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
659170

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
530

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAkQAAAAAAAAACAAAAAHgAQAAAADUyhgAICAALABACYBgVQUACgAAAgAAAACAEAAEgIhAIAoAAGEAAE1ACIoQOAQBAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-isobutyl-3,3-dimethyl-6-oxo-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
3,3-dimethyl-8-(2-methylpropyl)-6-oxo-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,3-dimethyl-8-(2-methylpropyl)-6-oxo-4,7-dihydro-1<I>H</I>-pyrano[3,4-c]pyridine-5-carbonitrile

> <PUBCHEM_IUPAC_NAME>
3,3-dimethyl-8-(2-methylpropyl)-6-oxo-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,3-dimethyl-8-(2-methylpropyl)-6-oxidanylidene-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-isobutyl-6-keto-3,3-dimethyl-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20N2O2/c1-9(2)5-13-12-8-19-15(3,4)6-10(12)11(7-16)14(18)17-13/h9H,5-6,8H2,1-4H3,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
AMNKJAAWVGWZAB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
260.152477885

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
260.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC1=C2COC(CC2=C(C(=O)N1)C#N)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC1=C2COC(CC2=C(C(=O)N1)C#N)(C)C

> <PUBCHEM_CACTVS_TPSA>
62.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
260.152477885

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
15  16  8
3  10  8
3  16  8
7  15  8
7  8  8
8  10  8

$$$$