16551195
  -OEChem-05062401362D

 46 48  0     1  0  0  0  0  0999 V2000
    5.4641    1.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923   -0.2914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2673    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222    1.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8106    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.1596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.1847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -2.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -2.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639    1.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4305    2.7745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8034    3.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1906    2.7601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 15  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 20  1  0  0  0  0
 12 35  1  0  0  0  0
 13 21  2  0  0  0  0
 13 36  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 22  2  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16551195

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
521

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQAAAADQyBmAAyzoLABACIAiXSWACCCAAhIgAIiAEGbMgMJjLEtZuGOijm1BnI6QeY2OOOiAAAAgAIAAAQAAAEABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-methyl-2-oxo-chromen-7-yl)-2-phenyl-pentanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-methyl-2-oxo-1-benzopyran-7-yl)-2-phenylpentanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-methyl-2-oxochromen-7-yl)-2-phenylpentanamide

> <PUBCHEM_IUPAC_NAME>
N-(4-methyl-2-oxochromen-7-yl)-2-phenylpentanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-methyl-2-oxidanylidene-chromen-7-yl)-2-phenyl-pentanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-keto-4-methyl-chromen-7-yl)-2-phenyl-valeramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21NO3/c1-3-7-18(15-8-5-4-6-9-15)21(24)22-16-10-11-17-14(2)12-20(23)25-19(17)13-16/h4-6,8-13,18H,3,7H2,1-2H3,(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
INFZUFVDGCQFKI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.5

> <PUBCHEM_EXACT_MASS>
335.15214353

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
335.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(C1=CC=CC=C1)C(=O)NC2=CC3=C(C=C2)C(=CC(=O)O3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(C1=CC=CC=C1)C(=O)NC2=CC3=C(C=C2)C(=CC(=O)O3)C

> <PUBCHEM_CACTVS_TPSA>
55.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
335.15214353

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  16  8
11  17  8
12  20  8
13  21  8
14  15  8
14  18  8
14  19  8
15  16  8
17  18  8
19  23  8
2  15  8
2  25  8
20  22  8
21  22  8
23  25  8
5  6  3
7  12  8
7  13  8

$$$$