54694202
  -OEChem-05142407042D

 39 41  0     0  0  0  0  0  0999 V2000
    3.4782   -1.2445    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    0.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2588    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6574    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8347    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4362    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2228    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6028    3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    0.7632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -0.5216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -2.0188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  1  0  0  0  0
  2 36  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  2  0  0  0  0
 16 32  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  2  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54694202

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
491

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAAABwAAAHgQACAAADAyF0ACywYMAAgiMAiVSUACDAIAhKhBIiBkAZMgIJDLgkZGEMAhghADo2QcYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-1-phenyl-3-propyl-6-(2-thienyl)pyridin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-1-phenyl-3-propyl-6-thiophen-2-yl-2-pyridinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-1-phenyl-3-propyl-6-thiophen-2-ylpyridin-2-one

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-1-phenyl-3-propyl-6-thiophen-2-ylpyridin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxidanyl-1-phenyl-3-propyl-6-thiophen-2-yl-pyridin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-1-phenyl-3-propyl-6-(2-thienyl)-2-pyridone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17NO2S/c1-2-7-14-16(20)12-15(17-10-6-11-22-17)19(18(14)21)13-8-4-3-5-9-13/h3-6,8-12,20H,2,7H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
MCXREOQHCHKILL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
311.09799996

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
311.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=C(C=C(N(C1=O)C2=CC=CC=C2)C3=CC=CS3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=C(C=C(N(C1=O)C2=CC=CC=C2)C3=CC=CS3)O

> <PUBCHEM_CACTVS_TPSA>
68.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
311.09799996

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1  13  8
1  22  8
12  15  8
12  16  8
13  17  8
15  18  8
16  19  8
17  20  8
18  21  8
19  21  8
20  22  8
4  7  8
4  8  8
5  8  8
5  9  8
7  11  8
9  11  8

$$$$