5309360
  -OEChem-05052406072D

 31 32  0     0  0  0  0  0  0999 V2000
    6.8495    0.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -2.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5373    1.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725   -0.5322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0405    0.1672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1283    2.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5405    1.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1228    2.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7216    3.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5405    1.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2315    0.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2804    0.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136   -1.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045   -3.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0827   -3.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5117    2.5798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0580    1.7939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7394    2.3457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1876    3.0271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2880    3.6807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4694    3.9950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1552    3.1764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    2.2076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0352   -0.2273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018   -0.8196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333   -0.9471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6438   -3.6355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3348   -3.9950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5309360

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
271

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAWJAAAAAAAAAAAAAAAAB4AAAHgAUAAAADQzhlgYyhJLQBECpAa1y0gCCCAAmIgAomKG+bNoOZjqEtbuXGajmxhmY6ce/GQIMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-furylmethyl)-5-isopropyl-isoxazole-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-furanylmethyl)-5-propan-2-yl-3-isoxazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(furan-2-ylmethyl)-5-propan-2-yl-1,2-oxazole-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(furan-2-ylmethyl)-5-propan-2-yl-1,2-oxazole-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(furan-2-ylmethyl)-5-propan-2-yl-1,2-oxazole-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-furfuryl)-5-isopropyl-isoxazole-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14N2O3/c1-8(2)11-6-10(14-17-11)12(15)13-7-9-4-3-5-16-9/h3-6,8H,7H2,1-2H3,(H,13,15)

> <PUBCHEM_IUPAC_INCHIKEY>
MJDAYBZGMRKIIL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
234.10044231

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
234.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC(=NO1)C(=O)NCC2=CC=CO2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC(=NO1)C(=O)NCC2=CC=CO2

> <PUBCHEM_CACTVS_TPSA>
68.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
234.10044231

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1  5  8
1  7  8
10  11  8
14  15  8
15  16  8
16  17  8
2  14  8
2  17  8
5  11  8
7  10  8

$$$$