51939151
  -OEChem-05102418272D

 40 41  0     1  0  0  0  0  0999 V2000
    7.2437    1.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6012    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6012    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    2.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    3.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073    2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    3.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4951    3.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    1.4357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    0.3618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -0.1382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    0.9357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    3.8082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7364    2.0347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4646    2.3589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6650    4.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9967    3.0752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8595    3.9413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9935    3.8041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  7  5  1  1  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  2  0  0  0  0
 13 31  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  1  0  0  0  0
 18 33  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
51939151

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
409

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgAEAAAADCzBmAQyxIMQRECJAqVSUwKCCAAkIgAoiAHObMoOJjKEtb+HOSjkxhGY6YeY34LuAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-ethyl-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]furan-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-ethyl-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]-2-furancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-ethyl-<I>N</I>-methyl-<I>N</I>-[(1<I>R</I>)-1-(3-nitrophenyl)ethyl]furan-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
5-ethyl-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]furan-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-ethyl-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]furan-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-ethyl-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]-2-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18N2O4/c1-4-14-8-9-15(22-14)16(19)17(3)11(2)12-6-5-7-13(10-12)18(20)21/h5-11H,4H2,1-3H3/t11-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ATZVCZGKSYPKBX-LLVKDONJSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
302.12665706

> <PUBCHEM_MOLECULAR_FORMULA>
C16H18N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
302.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=C(O1)C(=O)N(C)C(C)C2=CC(=CC=C2)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=C(O1)C(=O)N(C)[C@H](C)C2=CC(=CC=C2)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
79.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.12665706

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  14  8
1  16  8
12  15  8
13  17  8
14  18  8
15  19  8
16  21  8
17  19  8
18  21  8
7  5  5
8  12  8
8  13  8

$$$$