46449755
  -OEChem-04262417322D

 37 38  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  3  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
    3.7320   -1.1012    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
    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
    5.4641   -2.1012    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
    6.4347    3.3933    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
    7.4128    3.6012    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
    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
    3.1951   -0.7912    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
    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
    4.5981   -3.2212    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
    7.6650    4.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8425    2.0141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5239    2.5659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9721    3.2473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  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
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  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 22  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  2  0  0  0  0
 13 30  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
46449755

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
396

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgAEAAAADCzBmAQyxIMQRECJAqVSUwKCCAAkIgAoiAHObMoOJjKEtb+HOSjkxhGY6YeYn4JuAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16N2O4/c1-10-7-8-14(21-10)15(18)16(3)11(2)12-5-4-6-13(9-12)17(19)20/h4-9,11H,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
UDBRAWRQYLOSNN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
288.11100700

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
288.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(O1)C(=O)N(C)C(C)C2=CC(=CC=C2)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(O1)C(=O)N(C)C(C)C2=CC(=CC=C2)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
79.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.11100700

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  19  8
11  15  8
13  16  8
14  18  8
15  17  8
16  17  8
18  20  8
19  20  8
7  9  3
8  11  8
8  13  8

$$$$