4753
 OpenBabel05082101102D

 23 23  0  0  0  0  0  0  0  0999 V2000
    4.5981   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 13  2  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  8 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4753

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
198

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADACBmAAxAILAAACIAiFSEAACAAAgAAAIiAEAAIiIIDKAlRGEIAAglSIIiAcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
N-carbamoyl-2-phenyl-acetamide

>  <PUBCHEM_IUPAC_CAS_NAME>
N-carbamoyl-2-phenylacetamide

>  <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-carbamoyl-2-phenylacetamide

>  <PUBCHEM_IUPAC_NAME>
N-carbamoyl-2-phenylacetamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-aminocarbonyl-2-phenyl-ethanamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-carbamoyl-2-phenyl-acetamide

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H10N2O2/c10-9(13)11-8(12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)

>  <PUBCHEM_IUPAC_INCHIKEY>
XPFRXWCVYUEORT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.9

>  <PUBCHEM_EXACT_MASS>
178.074228

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H10N2O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
178.19

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CC(=O)NC(=O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CC(=O)NC(=O)N

>  <PUBCHEM_CACTVS_TPSA>
72.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
178.074228

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
10  12  8
11  12  8
6  7  8
6  8  8
7  10  8
8  11  8

$$$$
