13331
  -OEChem-05052407412D

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    7.9115    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057   -0.3008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718    0.3420    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4115    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4115    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8793   -1.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133   -1.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736   -1.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2981    1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4115   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9115   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2775   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2775    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5454   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5454    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9115   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2775   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5454   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5454    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4115   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4115    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0760    0.5782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2911    0.4398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1893   -1.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4619   -1.0735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -0.8136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033   -2.4652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5882   -2.3268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536   -1.5864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660   -2.1969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9087    1.4345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1905    1.9374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6876    1.2192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3289   -1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0191   -1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8144   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8144    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9115   -1.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5315   -0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9115   -0.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8144   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8144    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4115   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4115    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 21  1  0  0  0  0
 16 45  1  0  0  0  0
 17 22  1  0  0  0  0
 17 46  1  0  0  0  0
 18 23  2  0  0  0  0
 18 47  1  0  0  0  0
 19 24  2  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 25  2  0  0  0  0
 21 52  1  0  0  0  0
 22 26  2  0  0  0  0
 22 53  1  0  0  0  0
 23 25  1  0  0  0  0
 23 54  1  0  0  0  0
 24 26  1  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13331

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
410

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgAAAAAADizBmAQyAIMAAACIAqBSAAACAAAgAAAIiAEIAIgIIDKAlRCEIAAggACIiAcciMCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4,4-diphenyl-6-(1-piperidyl)heptan-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
4,4-diphenyl-6-(1-piperidinyl)-3-heptanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
4,4-diphenyl-6-piperidin-1-ylheptan-3-one

> <PUBCHEM_IUPAC_NAME>
4,4-diphenyl-6-piperidin-1-ylheptan-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,4-diphenyl-6-piperidin-1-yl-heptan-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4,4-diphenyl-6-piperidino-heptan-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H31NO/c1-3-23(26)24(21-13-7-4-8-14-21,22-15-9-5-10-16-22)19-20(2)25-17-11-6-12-18-25/h4-5,7-10,13-16,20H,3,6,11-12,17-19H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
SVDHSZFEQYXRDC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.8

> <PUBCHEM_EXACT_MASS>
349.240564612

> <PUBCHEM_MOLECULAR_FORMULA>
C24H31NO

> <PUBCHEM_MOLECULAR_WEIGHT>
349.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)C(CC(C)N1CCCCC1)(C2=CC=CC=C2)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)C(CC(C)N1CCCCC1)(C2=CC=CC=C2)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
20.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
349.240564612

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
12  16  8
12  18  8
13  17  8
13  19  8
16  21  8
17  22  8
18  23  8
19  24  8
21  25  8
22  26  8
23  25  8
24  26  8
3  11  3

$$$$