52072354
  -OEChem-04252405302D

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    9.5750    5.6873    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4013   -5.1693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9769    1.1873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8429    4.6873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064   -1.3072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9769    3.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -6.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1890   -0.3953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5875    0.2950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6309    6.2700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2324    5.5797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3104    3.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1075    3.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1075    6.6623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3104    6.6623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7870    4.1047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1856    4.7950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5959    1.2011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605    1.6787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3830    0.9433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8259   -3.1728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2625   -2.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5664   -6.4395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
  2 13  2  0  0  0  0
  3 20  1  0  0  0  0
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  4 29  1  0  0  0  0
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  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
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  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
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 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 57  1  0  0  0  0
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 30 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52072354

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
544

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAAABwAAAHgQAAAAADQzl3gayhpMIFEioA6VyVASCiCAvYDAImCG/TNgOZrrEtTufOSjmxhH4qYec/C7OIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[1-[[2-(4-ethoxyphenyl)-5-methyl-oxazol-4-yl]methyl]-4-piperidyl]-thiomorpholino-methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[1-[[2-(4-ethoxyphenyl)-5-methyl-4-oxazolyl]methyl]-4-piperidinyl]-thiomorpholin-4-ylmethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[1-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-thiomorpholin-4-ylmethanone

> <PUBCHEM_IUPAC_NAME>
[1-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-thiomorpholin-4-ylmethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[1-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-thiomorpholin-4-yl-methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[1-[(5-methyl-2-p-phenetyl-oxazol-4-yl)methyl]-4-piperidyl]-thiomorpholino-methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H31N3O3S/c1-3-28-20-6-4-18(5-7-20)22-24-21(17(2)29-22)16-25-10-8-19(9-11-25)23(27)26-12-14-30-15-13-26/h4-7,19H,3,8-16H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
XLNQBWJQIFSJCL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
429.20861303

> <PUBCHEM_MOLECULAR_FORMULA>
C23H31N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
429.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C=C1)C2=NC(=C(O2)C)CN3CCC(CC3)C(=O)N4CCSCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C=C1)C2=NC(=C(O2)C)CN3CCC(CC3)C(=O)N4CCSCC4

> <PUBCHEM_CACTVS_TPSA>
84.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
429.20861303

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
17  20  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
3  20  8
3  21  8
7  17  8
7  21  8

$$$$