46374265
  -OEChem-04252412322D

 59 60  0     0  0  0  0  0  0999 V2000
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   11.2206   -0.2109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4115   -4.7987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3402    1.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1591    2.9581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6025   -0.2109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5455   -3.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000    4.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6074    2.5818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3355    2.2576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8810    1.8209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1529    2.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4113    3.5245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2987    2.5254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5706    2.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5518    4.6389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236    4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8818    5.7319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9651    4.9392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0009    1.1847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8637    2.0507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977    1.9136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0086   -1.9887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8145   -1.9887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0086   -3.6087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8145   -3.6087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    4.8792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    4.1978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    3.6460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3689    6.0465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9255   -6.2987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5455   -6.9187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 16  1  0  0  0  0
  2  9  1  0  0  0  0
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  3  9  1  0  0  0  0
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 29 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46374265

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
456

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQQAAAADAz13geyjpLIFEioA6VyVASCiCAvYDAImKG/TNgeJrLktTuvOSjk1hH8qYeY/C7OIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2,2-diethoxyethyl)-2-[[2-(4-ethoxyphenyl)-5-methyl-oxazol-4-yl]methylsulfanyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2,2-diethoxyethyl)-2-[[2-(4-ethoxyphenyl)-5-methyl-4-oxazolyl]methylthio]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2,2-diethoxyethyl)-2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-(2,2-diethoxyethyl)-2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2,2-diethoxyethyl)-2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2,2-diethoxyethyl)-2-[(5-methyl-2-p-phenetyl-oxazol-4-yl)methylthio]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30N2O5S/c1-5-25-17-10-8-16(9-11-17)21-23-18(15(4)28-21)13-29-14-19(24)22-12-20(26-6-2)27-7-3/h8-11,20H,5-7,12-14H2,1-4H3,(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
IIHQFWJYUSBNCG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
422.18754324

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
422.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C=C1)C2=NC(=C(O2)C)CSCC(=O)NCC(OCC)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C=C1)C2=NC(=C(O2)C)CSCC(=O)NCC(OCC)OCC

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.18754324

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
11  13  8
15  21  8
15  22  8
21  24  8
22  25  8
23  24  8
23  25  8
4  13  8
4  14  8
8  11  8
8  14  8

$$$$