54687586
  -OEChem-05102407342D

 48 50  0     0  0  0  0  0  0999 V2000
    2.4896    0.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2378   -1.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0898    0.9721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071    1.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071    1.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142    2.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142    3.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071    4.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071    4.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810    0.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0812    0.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8637   -0.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4639   -0.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552   -0.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2550   -1.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376   -2.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289   -3.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0118   -3.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4116   -4.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -4.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3626    1.3804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702    1.5860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    1.2971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242    2.0661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0131    2.7635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    2.7635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.0661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0131    3.4426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242    4.1400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    4.1400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    3.4426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2440    4.6202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5466    4.9090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    4.9090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702    4.6202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4587    1.3334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0786   -0.1633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8361   -1.0814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -1.8716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8525   -1.8805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0065   -2.1010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142   -3.1748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6265   -3.5977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0341   -4.6715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6403   -4.8830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 16  1  0  0  0  0
  2 43  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  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  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 39  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  2  0  0  0  0
 20 45  1  0  0  0  0
 21 23  2  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54687586

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
466

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAYAAABAAAAHgAACAAADCzBmAQwAIMAAgCIAiFWUACCAAAgIgAIiAEIAMgIJDKAkRCEIAAghgCImQcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-benzyl-1-cyclooctyl-4-hydroxy-pyridin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-cyclooctyl-4-hydroxy-3-(phenylmethyl)-2-pyridinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-benzyl-1-cyclooctyl-4-hydroxypyridin-2-one

> <PUBCHEM_IUPAC_NAME>
3-benzyl-1-cyclooctyl-4-hydroxypyridin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-cyclooctyl-4-oxidanyl-3-(phenylmethyl)pyridin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-benzyl-1-cyclooctyl-4-hydroxy-2-pyridone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H25NO2/c22-19-13-14-21(17-11-7-2-1-3-8-12-17)20(23)18(19)15-16-9-5-4-6-10-16/h4-6,9-10,13-14,17,22H,1-3,7-8,11-12,15H2

> <PUBCHEM_IUPAC_INCHIKEY>
XYTOUBQPLURFEE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
311.188529040

> <PUBCHEM_MOLECULAR_FORMULA>
C20H25NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
311.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCCC(CCC1)N2C=CC(=C(C2=O)CC3=CC=CC=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCCC(CCC1)N2C=CC(=C(C2=O)CC3=CC=CC=C3)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
311.188529040

> <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>
12  14  8
13  15  8
14  16  8
15  16  8
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8
3  12  8
3  13  8

$$$$