53053423
  -OEChem-05032420452D

 57 59  0     0  0  0  0  0  0999 V2000
    3.0000   -3.9373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -3.9373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4487    0.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5756    5.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.9373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.9373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9706    1.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -5.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7796    0.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -6.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    1.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9875   -0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3554    2.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3500    2.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7676    3.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7567    3.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1744    4.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1689    4.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5702    5.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9769    6.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -2.3297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -3.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -3.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -2.3297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -0.8547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -1.5450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -1.5450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -0.8547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    0.6453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -0.0450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120   -5.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106   -4.8297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -4.8547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -5.5450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140   -6.4373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -7.0573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540   -6.4373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3810   -0.9511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1164   -1.4287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5939   -0.6933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7144    2.2816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1510    3.4228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733    3.7615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    4.9028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5269    4.9053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1718    5.3738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5433    6.1852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2291    7.0037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4105    6.6895    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 19  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  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 19  2  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
 23 25  2  0  0  0  0
 23 50  1  0  0  0  0
 24 26  2  0  0  0  0
 24 51  1  0  0  0  0
 25 26  1  0  0  0  0
 25 52  1  0  0  0  0
 27 28  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53053423

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
567

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgQAQAAADAzl3gayhpMIFEKoA6VyVHTCiCAvYCAImCG/TNgOZrrEtTufOSjmxBHYqYeY/C7OIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-ethoxyphenyl)-5-methyl-4-[(4-propylsulfonyl-1-piperazinyl)methyl]oxazole

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H29N3O4S/c1-4-14-28(24,25)23-12-10-22(11-13-23)15-19-16(3)27-20(21-19)17-6-8-18(9-7-17)26-5-2/h6-9H,4-5,10-15H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
KUNWVZIDIPXMKM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
407.18787759

> <PUBCHEM_MOLECULAR_FORMULA>
C20H29N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
407.5

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

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

> <PUBCHEM_CACTVS_TPSA>
84.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.18787759

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
4  17  8
4  19  8
8  15  8
8  19  8

$$$$