179340
  -OEChem-05032420502D

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    6.6737   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9416    1.0000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.5397    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0281    0.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3590    1.3364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8590    2.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8076    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6737    1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.2718   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5397   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0038   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1378    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4057   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0038    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5265    0.2288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4571    1.9945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9019    2.6111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1368    0.7576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0505    2.7921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000    1.7335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8688   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7157    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9427    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0766    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2707    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0766    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0028   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1378   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8087   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5407    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  6  1  0  0  0  0
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  5 32  1  0  0  0  0
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  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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  9 40  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
179340

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
531

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAABUAAAHgAACAAADTzhmAYyAIMAAgCIAiFSEACCAAAgAAAIiAEIBIgKcDKAlRGUYAhihgCYiAcYiMCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenyl-ethyl]-N-methyl-2,2-diphenyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(1S)-2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-phenylethyl]-N-methyl-2,2-diphenylacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(1<I>S</I>)-2-[(3<I>S</I>)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-<I>N</I>-methyl-2,2-diphenylacetamide

> <PUBCHEM_IUPAC_NAME>
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,2-diphenylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-methyl-N-[(1S)-2-[(3S)-3-oxidanylpyrrolidin-1-yl]-1-phenyl-ethyl]-2,2-diphenyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1S)-2-[(3S)-3-hydroxypyrrolidino]-1-phenyl-ethyl]-N-methyl-2,2-diphenyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H30N2O2/c1-28(25(21-11-5-2-6-12-21)20-29-18-17-24(30)19-29)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-26,30H,17-20H2,1H3/t24-,25+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JHLHNYVMZCADTC-LOSJGSFVSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
414.230728204

> <PUBCHEM_MOLECULAR_FORMULA>
C27H30N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
414.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C(CN1CCC(C1)O)C2=CC=CC=C2)C(=O)C(C3=CC=CC=C3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN([C@H](CN1CC[C@@H](C1)O)C2=CC=CC=C2)C(=O)C(C3=CC=CC=C3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
43.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.230728204

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
7  1  5
11  15  8
11  16  8
15  19  8
16  20  8
17  22  8
17  24  8
18  23  8
18  25  8
19  21  8
20  21  8
22  26  8
23  27  8
24  28  8
25  29  8
26  30  8
27  31  8
28  30  8
29  31  8
10  4  6

$$$$