68480010
  -OEChem-04182421562D

 52 55  0     0  0  0  0  0  0999 V2000
    4.8511   -2.8442    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6602    1.7436    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8511   -2.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8511   -2.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -1.8442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    0.1558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421    1.7436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -1.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172   -1.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -0.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172   -0.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    1.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -3.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172   -4.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -4.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    2.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511    2.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172   -5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -5.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    3.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -6.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688    3.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    4.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    4.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    5.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    5.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    6.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745   -1.2366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7731   -1.9268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9292   -1.9268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3278   -1.2366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7731    0.2384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745   -0.4519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3278   -0.4519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9292    0.2384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541   -4.0342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482   -4.0342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7156    3.1962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541   -5.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482   -5.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311   -6.8442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -7.4642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4711   -6.8442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    2.8327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    4.4820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644    4.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    5.7926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731    6.5920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589    7.4106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403    7.0964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  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 13  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 38  1  0  0  0  0
 16 20  2  0  0  0  0
 16 39  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 25 47  1  0  0  0  0
 26 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68480010

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
618

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgQAQAAADAzF3gazl5MIFAqkAyRiZHDC+LlhKjgJiDw+LJiMZqKkuRuUMChswBOIqCeQ0IMOMAAAAAAAAABgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(4-methoxyphenyl)-2-[4-(p-tolylsulfonyl)piperazin-1-yl]thiazole

> <PUBCHEM_IUPAC_CAS_NAME>
4-(4-methoxyphenyl)-2-[4-(4-methylphenyl)sulfonyl-1-piperazinyl]thiazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(4-methoxyphenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole

> <PUBCHEM_IUPAC_NAME>
4-(4-methoxyphenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(4-methoxyphenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(4-methoxyphenyl)-2-(4-tosylpiperazino)thiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23N3O3S2/c1-16-3-9-19(10-4-16)29(25,26)24-13-11-23(12-14-24)21-22-20(15-28-21)17-5-7-18(27-2)8-6-17/h3-10,15H,11-14H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
BNJKNHNMCJAPEU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
429.11808395

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23N3O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
429.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C3=NC(=CS3)C4=CC=C(C=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C3=NC(=CS3)C4=CC=C(C=C4)OC

> <PUBCHEM_CACTVS_TPSA>
99.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
429.11808395

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
14  15  8
14  16  8
15  19  8
16  20  8
17  18  8
19  21  8
2  13  8
2  18  8
20  21  8
22  24  8
22  25  8
24  26  8
25  27  8
26  28  8
27  28  8
8  13  8
8  17  8

$$$$