17398176
  -OEChem-05082415562D

 45 46  0     1  0  0  0  0  0999 V2000
    6.3301    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 22  2  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  3 34  1  0  0  0  0
  4 19  1  0  0  0  0
  4 22  1  0  0  0  0
  4 42  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  2  0  0  0  0
 12 33  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  2  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17398176

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
391

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQAAAADQiBmAAywILAAACIAiVSUACCAAAhAgAIiAEAZIgIIDLA1dGEIAhglADIyAcYiMCOgAAAAAQAAAAAAAAACAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-acetamidophenyl)-2-phenyl-pentanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-acetamidophenyl)-2-phenylpentanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-acetamidophenyl)-2-phenylpentanamide

> <PUBCHEM_IUPAC_NAME>
N-(3-acetamidophenyl)-2-phenylpentanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-acetamidophenyl)-2-phenyl-pentanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-acetamidophenyl)-2-phenyl-valeramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22N2O2/c1-3-8-18(15-9-5-4-6-10-15)19(23)21-17-12-7-11-16(13-17)20-14(2)22/h4-7,9-13,18H,3,8H2,1-2H3,(H,20,22)(H,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
SVZXIPIZRLWWBR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
310.168127949

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
310.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(C1=CC=CC=C1)C(=O)NC2=CC=CC(=C2)NC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(C1=CC=CC=C1)C(=O)NC2=CC=CC(=C2)NC(=O)C

> <PUBCHEM_CACTVS_TPSA>
58.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.168127949

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
11  14  8
12  15  8
13  17  8
13  18  8
14  16  8
15  16  8
17  19  8
18  20  8
19  21  8
20  21  8
5  6  3
8  11  8
8  12  8

$$$$