5747670
  -OEChem-05132420322D

 27 29  0     1  0  0  0  0  0999 V2000
    4.4629   -2.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2956    2.2890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7809   -2.7638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7734    0.3405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0323    1.3064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4007   -0.2515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0587    0.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1724   -0.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4312    0.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -1.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9965   -1.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746   -2.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534   -0.4805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2522    2.1275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9930   -0.8612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8644    1.2770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4730    0.4850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9774   -0.7569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7664   -0.3461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252    0.6198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6261    1.3862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9856    2.8260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5430   -0.9258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6994   -2.2837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577   -3.1266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -3.3682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  1  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  6  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  6  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5747670

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
209

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAAAAAAAAAAAAAAAAAAAWLFgAAwAAAAAAAAAAABgAAAHgAUAAAADSzBlgQyhJLQAACpAaRyQgCAAAAkIgAgGKE+bFoAJhoAkZOEEYBmkBiISUO8yKCOAAAAAAAAAAAAAACAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[(1R,2S,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-isoxazole

> <PUBCHEM_IUPAC_CAS_NAME>
5-[(1R,2S,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methylisoxazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[(1<I>R</I>,2<I>S</I>,4<I>S</I>)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1,2-oxazole

> <PUBCHEM_IUPAC_NAME>
5-[(1R,2S,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1,2-oxazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[(1R,2S,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1,2-oxazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[(1R,2S,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-isoxazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14N2O/c1-6-4-10(13-12-6)8-5-7-2-3-9(8)11-7/h4,7-9,11H,2-3,5H2,1H3/t7-,8-,9+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GEEFPQBPVBFCSD-XHNCKOQMSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
178.110613074

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
178.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NOC(=C1)C2CC3CCC2N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NOC(=C1)[C@H]2C[C@@H]3CC[C@H]2N3

> <PUBCHEM_CACTVS_TPSA>
38.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
178.110613074

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
1  10  8
1  3  8
10  11  8
11  12  8
3  12  8
4  14  5
5  15  6
6  16  6

$$$$