53053405
  -OEChem-05142411392D

 54 56  0     0  0  0  0  0  0999 V2000
    3.0000   -3.4806    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -3.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4487    1.3558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5756    5.8760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9706    2.0140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -4.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7796    0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -5.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    2.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9875   -0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3554    3.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3500    3.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7676    3.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7567    4.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1744    4.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1689    4.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5702    5.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -1.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -2.5632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -2.5632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -1.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -0.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -1.0882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -1.0882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -0.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    1.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    0.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120   -5.0632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106   -4.3729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -4.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -5.0882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140   -5.9806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -6.6006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540   -5.9806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3810   -0.4944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1164   -0.9719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5939   -0.2366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7144    2.7384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1510    3.8796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733    4.2183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    5.3596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6350    5.3640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1868    6.0454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5054    6.5972    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 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 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  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 48  1  0  0  0  0
 23 25  2  0  0  0  0
 23 49  1  0  0  0  0
 24 26  2  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 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>
53053405

> <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>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgQAQAAADAzF3gayhpMIFEKoA6VyVHTCiCAvYCAImCG/TNgOZrrEtTufOSjmxBHYqYeY/C7OIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H27N3O4S/c1-4-13-27(23,24)22-11-9-21(10-12-22)14-18-15(2)26-19(20-18)16-5-7-17(25-3)8-6-16/h5-8H,4,9-14H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
WRRAWNSBSZZULQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
393.17222752

> <PUBCHEM_MOLECULAR_FORMULA>
C19H27N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
393.5

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

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

> <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
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

$$$$