54711207
  -OEChem-05112402362D

 42 44  0     0  0  0  0  0  0999 V2000
    3.4782   -1.7445    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.2500    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
    4.4487   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    2.7500    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
    4.4487    0.7500    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
    3.5827   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -0.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2588    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6574    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8347    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4362    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1249    2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5328    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    0.2632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -1.0216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -2.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 23  1  0  0  0  0
  2 11  1  0  0  0  0
  2 37  1  0  0  0  0
  3  8  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  2  0  0  0  0
 17 35  1  0  0  0  0
 18 21  1  0  0  0  0
 18 36  1  0  0  0  0
 19 22  2  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54711207

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
506

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAAABwAAAHgQACAAADAyF0ACywYMAAgiMAiVSUACDAIAhKhBIiBkAZMgIJDLgkZGEMAhghADo2QcYCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19NO2S/c1-2-3-10-15-17(21)13-16(18-11-7-12-23-18)20(19(15)22)14-8-5-4-6-9-14/h4-9,11-13,21H,2-3,10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
QZJYNPPPCARVCN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
325.11365002

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
325.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1=C(C=C(N(C1=O)C2=CC=CC=C2)C3=CC=CS3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1=C(C=C(N(C1=O)C2=CC=CC=C2)C3=CC=CS3)O

> <PUBCHEM_CACTVS_TPSA>
68.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
325.11365002

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  14  8
1  23  8
11  12  8
13  16  8
13  17  8
14  18  8
16  19  8
17  20  8
18  21  8
19  22  8
20  22  8
21  23  8
4  8  8
4  9  8
6  11  8
6  8  8
9  12  8

$$$$