4095
  -OEChem-05112401342D

 50 51  0     1  0  0  0  0  0999 V2000
    7.1454    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397   -0.3008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057    0.3420    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6454   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6454    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321    1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1454   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7794   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5115    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5115   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7794    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133   -1.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1454   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7794   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5115    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5115   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7794    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2200   -0.4510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7531    0.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1231    0.5541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1427    1.4345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4244    1.9374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215    1.2192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5628   -1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531   -1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2425   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0484    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0484   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2425    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120    0.6239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    0.2533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.5414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027   -1.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2209   -1.8961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7239   -1.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1454   -1.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7654   -0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1454   -0.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2425   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0484    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0484   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2425    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7 12  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 17  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 18  1  0  0  0  0
 11 32  1  0  0  0  0
 12 19  1  0  0  0  0
 12 33  1  0  0  0  0
 13 20  2  0  0  0  0
 13 34  1  0  0  0  0
 14 21  2  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 22  2  0  0  0  0
 18 45  1  0  0  0  0
 19 23  2  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4095

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
346

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAAAAAADizBmAQyAIMAAACIAqBSAAACAAAgAAAIiAEIAIgIIDKAlRCEIAAggAAIiAcciMCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(dimethylamino)-4,4-diphenylheptan-3-one

> <PUBCHEM_IUPAC_NAME>
6-(dimethylamino)-4,4-diphenylheptan-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-(dimethylamino)-4,4-diphenyl-heptan-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(dimethylamino)-4,4-diphenyl-heptan-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
USSIQXCVUWKGNF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.9

> <PUBCHEM_EXACT_MASS>
309.209264485

> <PUBCHEM_MOLECULAR_FORMULA>
C21H27NO

> <PUBCHEM_MOLECULAR_WEIGHT>
309.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
20.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
309.209264485

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  18  8
12  19  8
13  20  8
14  21  8
18  22  8
19  23  8
20  22  8
21  23  8
5  9  3
6  11  8
6  13  8
7  12  8
7  14  8

$$$$