46255284
  -OEChem-04262410442D

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    5.7524    1.7536    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    3.7634    1.5446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6437    0.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    0.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027   -3.4897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8347   -4.4897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    3.2671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0257    0.0981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    4.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    4.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1646    2.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7469    1.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3347    1.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3347    1.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8347   -1.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9225    1.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9687   -1.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7007   -1.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9687   -2.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8347   -3.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7007   -2.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2366   -2.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7007   -4.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    5.5037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052    5.0352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585    5.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2304    5.5857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    4.3183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    3.5256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5030    3.8340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4197    4.6267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305    2.8908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587    2.5666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7219    2.8344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9937    3.1586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3042    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5760    2.4541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4241    1.4937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2869    2.3598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4209    2.2226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4318   -1.6797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2377   -1.6797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2377   -3.2997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5466   -2.4528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9266   -3.5266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3907   -5.5266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2377   -5.2997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0107   -4.4528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
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  1 16  1  0  0  0  0
  2 14  2  0  0  0  0
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  3 19  1  0  0  0  0
  5 24  1  0  0  0  0
  5 27  1  0  0  0  0
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  8 19  2  0  0  0  0
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  9 30  1  0  0  0  0
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 10 32  1  0  0  0  0
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 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
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 21 45  1  0  0  0  0
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 23 26  2  0  0  0  0
 23 47  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
46255284

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
543

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgQAAAAADAzF3gayhpMIFEqoA6VyVETCiCAvYDAImCG/zNgPJrLktTuPOSrkxhH6qYf6/D7OIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[2-(3,4-dimethoxyphenyl)-5-methyl-oxazol-4-yl]methylsulfinyl]-1-(1-piperidyl)ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-(3,4-dimethoxyphenyl)-5-methyl-4-oxazolyl]methylsulfinyl]-1-(1-piperidinyl)ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-1-piperidin-1-ylethanone

> <PUBCHEM_IUPAC_NAME>
2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-1-piperidin-1-ylethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-1-piperidin-1-yl-ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[2-(3,4-dimethoxyphenyl)-5-methyl-oxazol-4-yl]methylsulfinyl]-1-piperidino-ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26N2O5S/c1-14-16(12-28(24)13-19(23)22-9-5-4-6-10-22)21-20(27-14)15-7-8-17(25-2)18(11-15)26-3/h7-8,11H,4-6,9-10,12-13H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
CZMUVHJRBZSZEN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
406.15624311

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
406.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(N=C(O1)C2=CC(=C(C=C2)OC)OC)CS(=O)CC(=O)N3CCCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(N=C(O1)C2=CC(=C(C=C2)OC)OC)CS(=O)CC(=O)N3CCCCC3

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.15624311

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1  16  3
17  18  8
20  22  8
20  23  8
22  24  8
23  26  8
24  25  8
25  26  8
3  18  8
3  19  8
8  17  8
8  19  8

$$$$