48194
  -OEChem-05251305492D

 53 55  0     0  0  0  0  0  0999 V2000
    2.0000    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6340   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6340    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6340   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6340    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5000   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174   -0.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6077   -0.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826    1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923    1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    1.9441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923    2.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923   -0.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826   -0.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    2.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    1.9441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174   -0.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -0.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9030    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9030   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9030    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9030   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5826   -0.6540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8923   -0.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9631   -2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8100   -2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0369   -1.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 25  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 13  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 20  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  1  0  0  0  0
 16 39  1  0  0  0  0
 17 21  2  0  0  0  0
 17 41  1  0  0  0  0
 18 22  2  0  0  0  0
 18 42  1  0  0  0  0
 19 23  2  0  0  0  0
 19 43  1  0  0  0  0
 20 24  2  0  0  0  0
 20 44  1  0  0  0  0
 21 23  1  0  0  0  0
 21 45  1  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 23 48  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
48194

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
403

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgAAAAAADgDhmAYyCIMABACIAiDSCAACAAAgAAAIiAEIAIgKIDKAlRCHIAAkwAGYiAe8yOCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 4-morpholino-2,2-diphenyl-butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-(4-morpholinyl)-2,2-diphenylbutanoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME>
ethyl 4-morpholin-4-yl-2,2-diphenylbutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 4-morpholin-4-yl-2,2-diphenyl-butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-morpholino-2,2-diphenyl-butyric acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27NO3/c1-2-26-21(24)22(19-9-5-3-6-10-19,20-11-7-4-8-12-20)13-14-23-15-17-25-18-16-23/h3-12H,2,13-18H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
LQGIXNQCOXNCRP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
353.199094

> <PUBCHEM_MOLECULAR_FORMULA>
C22H27NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
353.45468

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C(CCN1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C(CCN1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
38.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.199094

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
10  16  8
10  17  8
11  15  8
11  18  8
15  20  8
16  19  8
17  21  8
18  22  8
19  23  8
20  24  8
21  23  8
22  24  8

$$$$