171161
  -OEChem-05302104212D

 35 35  0     0  0  0  0  0  0999 V2000
    7.1962   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  2  0  0  0  0
  3 16  2  0  0  0  0
  4 18  2  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 26  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
171161

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
333

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADAzBmAYyxoLABACIAqVS0ACCCAAlIgAIiIEObMgMJjrEtZuEMahk1hHI6ce6yLCOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-(2-formamido-5-methoxy-phenyl)-3-oxo-propyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-(2-formamido-5-methoxyphenyl)-3-oxopropyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-(2-formamido-5-methoxyphenyl)-3-oxopropyl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[3-(2-formamido-5-methoxyphenyl)-3-oxopropyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-(2-formamido-5-methoxy-phenyl)-3-oxidanylidene-propyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-(2-formamido-5-methoxy-phenyl)-3-keto-propyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16N2O4/c1-9(17)14-6-5-13(18)11-7-10(19-2)3-4-12(11)15-8-16/h3-4,7-8H,5-6H2,1-2H3,(H,14,17)(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
JYWNYMJKURVPFH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
264.11100700

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
264.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NCCC(=O)C1=C(C=CC(=C1)OC)NC=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NCCC(=O)C1=C(C=CC(=C1)OC)NC=O

> <PUBCHEM_CACTVS_TPSA>
84.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
264.11100700

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
11  14  8
12  13  8
13  15  8
14  15  8
8  11  8
8  12  8

$$$$
