10453145
  -OEChem-04262420012D

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    2.0000    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3660   -0.5000    0.0000 N   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  2  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
    7.5000    0.0000    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
    6.5000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4706   -1.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2796   -0.0933    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
    9.4487   -1.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9487   -0.8364    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
    3.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5000    1.7320    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
    5.6340   -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
    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
    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
    5.8100   -0.5369    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
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    7.8506   -1.4945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4058   -2.1111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7812    0.2712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9696    0.4437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631   -0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6900   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5369   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2571   -2.2921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0151   -1.9546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4503   -1.2008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3636   -0.3757    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
    5.0970   -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
    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
    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
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    6.5000    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 23  1  0  0  0  0
  3  8  1  0  0  0  0
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  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
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  6  7  1  0  0  0  0
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  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
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  9 20  1  0  0  0  0
 10 19  2  0  0  0  0
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 22 52  1  0  0  0  0
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 25 29  2  0  0  0  0
 25 57  1  0  0  0  0
 26 28  1  0  0  0  0
 26 58  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
10453145

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
495

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAABQAAAHgAAAAAADwDhmAYyAIMABACIAiFSEAACAAAgAAAIiAEIAIgKIDKAlRGHIAAghgCYiAcciMCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R)-3-methyl-4-morpholino-2,2-diphenyl-1-pyrrolidin-1-yl-butan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3R)-3-methyl-4-(4-morpholinyl)-2,2-diphenyl-1-(1-pyrrolidinyl)-1-butanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>R</I>)-3-methyl-4-morpholin-4-yl-2,2-diphenyl-1-pyrrolidin-1-ylbutan-1-one

> <PUBCHEM_IUPAC_NAME>
(3R)-3-methyl-4-morpholin-4-yl-2,2-diphenyl-1-pyrrolidin-1-ylbutan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R)-3-methyl-4-morpholin-4-yl-2,2-diphenyl-1-pyrrolidin-1-yl-butan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R)-3-methyl-4-morpholino-2,2-diphenyl-1-pyrrolidino-butan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H32N2O2/c1-21(20-26-16-18-29-19-17-26)25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27/h2-7,10-13,21H,8-9,14-20H2,1H3/t21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
INUNXTSAACVKJS-NRFANRHFSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
392.246378268

> <PUBCHEM_MOLECULAR_FORMULA>
C25H32N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
392.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CN1CCOCC1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N4CCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](CN1CCOCC1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N4CCCC4

> <PUBCHEM_CACTVS_TPSA>
32.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.246378268

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  19  8
10  21  8
18  24  8
19  25  8
20  26  8
21  27  8
24  28  8
25  29  8
26  28  8
27  29  8
6  13  5
9  18  8
9  20  8

$$$$