4226271
  -OEChem-05251313402D

 40 41  0     0  0  0  0  0  0999 V2000
    6.3301   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 21  1  0  0  0  0
  2 25  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 30  1  0  0  0  0
  8 17  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 20  2  0  0  0  0
 16 32  1  0  0  0  0
 17 22  1  0  0  0  0
 18 24  2  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  CHG  4   3  -1   5  -1   8   1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
4226271

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
481

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAUAAAADAyBmAIyxoLQRACJAiVSUwCCCAAhIgAoiAEGfIoMZjLE8duUMChk1JHI6AeYyKCOIACAAAQAACBAAQAACAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2,4-dinitrophenyl)-3-(4-methoxyphenyl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2,4-dinitrophenyl)-3-(4-methoxyphenyl)propanamide

> <PUBCHEM_IUPAC_NAME>
N-(2,4-dinitrophenyl)-3-(4-methoxyphenyl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2,4-dinitrophenyl)-3-(4-methoxyphenyl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2,4-dinitrophenyl)-3-(4-methoxyphenyl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15N3O6/c1-25-13-6-2-11(3-7-13)4-9-16(20)17-14-8-5-12(18(21)22)10-15(14)19(23)24/h2-3,5-8,10H,4,9H2,1H3,(H,17,20)

> <PUBCHEM_IUPAC_INCHIKEY>
KQFZZNQITLZGBA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.8

> <PUBCHEM_EXACT_MASS>
345.096085

> <PUBCHEM_MOLECULAR_FORMULA>
C16H15N3O6

> <PUBCHEM_MOLECULAR_WEIGHT>
345.3068

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)CCC(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)CCC(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
130

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
345.096085

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  15  8
12  16  8
14  17  8
14  18  8
15  19  8
16  20  8
17  22  8
18  24  8
19  21  8
20  21  8
22  23  8
23  24  8

$$$$