53053408
  -OEChem-04252412482D

 51 53  0     0  0  0  0  0  0999 V2000
    3.0000   -3.9806    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -3.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4487    0.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5756    5.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9706    1.5139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -5.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7796    0.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    1.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9875   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3554    2.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3500    2.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7676    3.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7567    3.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1744    4.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1689    4.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5702    5.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -2.3729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -3.0632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -3.0632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -2.3729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -0.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -1.5882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -1.5882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -0.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    0.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -0.0882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120   -5.5632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106   -4.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -4.9436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -5.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -6.0175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3810   -0.9944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1164   -1.4719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5939   -0.7366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7144    2.2384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1510    3.3796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733    3.7183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    4.8596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6350    4.8640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1868    5.5454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5054    6.0972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
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  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
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 14 16  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 17  2  0  0  0  0
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 18 20  1  0  0  0  0
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 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
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 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 45  1  0  0  0  0
 22 24  2  0  0  0  0
 22 46  1  0  0  0  0
 23 25  2  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
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 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53053408

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
537

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgQAQAAADAzF3gayhpMIFEKoA6VyVHTCiCAvYCAImCG/TNgOZrrEtTufOSjmxBHYqYeY/C7OIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-2-(4-methoxyphenyl)-5-methyl-oxazole

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(4-ethylsulfonyl-1-piperazinyl)methyl]-2-(4-methoxyphenyl)-5-methyloxazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole

> <PUBCHEM_IUPAC_NAME>
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(4-esylpiperazino)methyl]-2-(4-methoxyphenyl)-5-methyl-oxazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H25N3O4S/c1-4-26(22,23)21-11-9-20(10-12-21)13-17-14(2)25-18(19-17)15-5-7-16(24-3)8-6-15/h5-8H,4,9-13H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZTAXAJWPWVDLJA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
379.15657746

> <PUBCHEM_MOLECULAR_FORMULA>
C18H25N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
379.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCS(=O)(=O)N1CCN(CC1)CC2=C(OC(=N2)C3=CC=C(C=C3)OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCS(=O)(=O)N1CCN(CC1)CC2=C(OC(=N2)C3=CC=C(C=C3)OC)C

> <PUBCHEM_CACTVS_TPSA>
84.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
379.15657746

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
15  17  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
4  17  8
4  18  8
8  15  8
8  18  8

$$$$