5910
  -OEChem-05181304122D

 31 32  0     1  0  0  0  0  0999 V2000
    5.0032   -1.9467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4154   -2.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4738    2.0866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9519    1.4285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032   -0.4079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6942   -0.9957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5032    0.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122   -0.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -0.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032   -1.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692    1.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2828    0.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    2.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7306    2.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9508   -0.1264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558   -1.4341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2912    1.1747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926    0.4844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8786   -1.2479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6222   -0.4587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342   -0.1392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546   -0.3050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -0.8950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -1.7707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149   -1.8166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4117    0.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041    2.8609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1455    3.2165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2699    3.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    2.2950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  1  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  1  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 11 13  2  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5910

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
245

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAWJAAAAAAAAAAAAAAAABgAAAHgAAAAAADQjhlgYvmBcMFACoART3bAAAgC0xEqABUAE4cAiAaBJAmQCWAAAMgAJAQCG62QMegAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]tetrahydrofuran-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,4R)-3-ethyl-4-[(3-methyl-4-imidazolyl)methyl]-2-oxolanone

> <PUBCHEM_IUPAC_NAME>
(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]tetrahydrofuran-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QCHFTSOMWOSFHM-WPRPVWTQSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
208.121178

> <PUBCHEM_MOLECULAR_FORMULA>
C11H16N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
208.25694

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1C(COC1=O)CC2=CN=CN2C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H]1[C@H](COC1=O)CC2=CN=CN2C

> <PUBCHEM_CACTVS_TPSA>
44.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
208.121178

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
3  11  8
3  14  8
4  13  8
4  14  8
5  7  5
6  9  5

$$$$