10517
  -OEChem-04262412032D

 57 58  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
    8.6454    0.0000    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
    6.6454    0.0000    0.0000 C   0  0  3  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
    7.1454    0.8660    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
    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
    4.7794    1.5000    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
    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
    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
    4.7794    2.5000    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
    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
    8.6454   -1.7320    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
    6.3354   -0.5369    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
    7.2531    1.4766    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
    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
    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
    4.2425    1.1900    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
    8.7654    0.8660    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
    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
    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
    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
    8.1085   -2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9554   -2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1824   -1.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 23  1  0  0  0  0
  2 23  2  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 10  1  0  0  0  0
  6 29  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 19  1  0  0  0  0
 12 36  1  0  0  0  0
 13 20  1  0  0  0  0
 13 37  1  0  0  0  0
 14 21  2  0  0  0  0
 14 38  1  0  0  0  0
 15 22  2  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 24  2  0  0  0  0
 19 49  1  0  0  0  0
 20 25  2  0  0  0  0
 20 50  1  0  0  0  0
 21 24  1  0  0  0  0
 21 51  1  0  0  0  0
 22 25  1  0  0  0  0
 22 52  1  0  0  0  0
 23 26  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10517

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
404

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAAAAAADjzhmAYyCIMABACIAiDSCAACAAAgAAAIiAAIAIgIICKAkRCGIAAkwAEIiAewwOAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-(dimethylamino)-1-ethyl-2,2-diphenyl-pentyl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [6-(dimethylamino)-4,4-diphenylheptan-3-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[6-(dimethylamino)-4,4-diphenylheptan-3-yl] acetate

> <PUBCHEM_IUPAC_NAME>
[6-(dimethylamino)-4,4-diphenylheptan-3-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[6-(dimethylamino)-4,4-diphenyl-heptan-3-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [4-(dimethylamino)-1-ethyl-2,2-diphenyl-pentyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
XBMIVRRWGCYBTQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.3

> <PUBCHEM_EXACT_MASS>
353.235479232

> <PUBCHEM_MOLECULAR_FORMULA>
C23H31NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
353.5

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

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

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.235479232

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  19  8
13  20  8
14  21  8
15  22  8
19  24  8
20  25  8
21  24  8
22  25  8
6  10  3
7  11  3
8  12  8
8  14  8
9  13  8
9  15  8

$$$$