5310173
  -OEChem-05122400532D

 39 41  0     0  0  0  0  0  0999 V2000
    6.1808    0.2907    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5457    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6808   -0.5754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.2093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -1.2039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5788    0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5788    1.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6728    0.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6728    2.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    0.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    1.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    2.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -0.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    0.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933   -2.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7879    0.1862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1897    0.8759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1897    1.7054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7879    2.3952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2682   -0.2138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0664   -0.2230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0664    2.8043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2682    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -0.3293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    2.9107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5098    2.1007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.8293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    0.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502    0.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    0.8038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269   -2.0731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411   -2.8917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597   -2.5775    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  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  5 17  1  0  0  0  0
  5 33  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5310173

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
449

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAADBwAAAHAQQQAAADAjFXgSygZJIEAqkAyRiRHDC8LBhCjgIiJwQJIgIYCKgERCQIAAggACoiAcAgIAOkAAAgAAQAAAgAAEAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(2-methylthiazol-4-yl)methyl]tetralin-6-sulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2-methyl-4-thiazolyl)methyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide

> <PUBCHEM_IUPAC_NAME>
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(2-methylthiazol-4-yl)methyl]tetralin-6-sulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18N2O2S2/c1-11-17-14(10-20-11)9-16-21(18,19)15-7-6-12-4-2-3-5-13(12)8-15/h6-8,10,16H,2-5,9H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
PHQRUHIINMVRER-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
322.08097017

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18N2O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
322.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC(=CS1)CNS(=O)(=O)C2=CC3=C(CCCC3)C=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC(=CS1)CNS(=O)(=O)C2=CC3=C(CCCC3)C=C2

> <PUBCHEM_CACTVS_TPSA>
95.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
322.08097017

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
11  12  8
11  13  8
12  15  8
13  14  8
14  16  8
15  16  8
18  19  8
2  19  8
2  20  8
6  18  8
6  20  8

$$$$