53053428
  -OEChem-05122401462D

 54 56  0     0  0  0  0  0  0999 V2000
    3.0000   -4.4373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -4.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4487    0.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5756    4.9193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.4373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.4373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9706    1.0572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -5.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7796   -0.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    1.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9875   -1.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3554    2.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3500    2.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7676    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7567    3.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1744    3.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1689    4.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5702    5.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9769    5.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -2.8297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -3.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -3.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -2.8297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -1.3547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -2.0450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -2.0450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -1.3547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    0.1453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -0.5450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120   -6.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106   -5.3297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -5.4004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -6.2473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -6.4743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3810   -1.4511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1164   -1.9287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5939   -1.1933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7144    1.7816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1510    2.9228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733    3.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    4.4028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5269    4.4053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1718    4.8738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5433    5.6852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2291    6.5037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4105    6.1895    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
  8 18  2  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 22 24  2  0  0  0  0
 22 47  1  0  0  0  0
 23 25  2  0  0  0  0
 23 48  1  0  0  0  0
 24 25  1  0  0  0  0
 24 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53053428

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
552

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgQAQAAADAzl3gayhpMIFEKoA6VyVHTCiCAvYCAImCG/TNgOZrrEtTufOSjmxBHYqYeY/C7OIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H27N3O4S/c1-4-25-17-8-6-16(7-9-17)19-20-18(15(3)26-19)14-21-10-12-22(13-11-21)27(23,24)5-2/h6-9H,4-5,10-14H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
PTMOSXHERQHJCG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
393.17222752

> <PUBCHEM_MOLECULAR_FORMULA>
C19H27N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
393.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C=C1)C2=NC(=C(O2)C)CN3CCN(CC3)S(=O)(=O)CC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C=C1)C2=NC(=C(O2)C)CN3CCN(CC3)S(=O)(=O)CC

> <PUBCHEM_CACTVS_TPSA>
84.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.17222752

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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

$$$$