70789846
  -OEChem-04232410052D

 54 55  0     0  0  0  0  0  0999 V2000
    3.0000    3.6465    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.8924    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    3.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865   -3.7194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.6465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878   -2.7014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090   -0.9413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688   -4.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621   -5.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2634   -4.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    5.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    5.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810   -3.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499   -6.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8511   -5.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    6.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    6.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910   -0.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6522   -4.4887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3481   -4.9908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4314   -5.7835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8206   -4.0476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0925   -3.7234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    5.2542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    4.5639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    4.5639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    5.2542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483   -6.5109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143   -6.6481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9515   -5.7821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496   -5.4928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2156   -5.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3527   -4.7640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    2.4565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    2.4565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044   -2.6366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    6.1465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    6.7665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140    6.1465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860    6.1465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    6.7665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2460    6.1465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    0.8365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.8365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013   -0.7497    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 26  1  0  0  0  0
  2 27  1  0  0  0  0
  5 15  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 26  1  0  0  0  0
  7 45  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 28  1  0  0  0  0
 10 16  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 17  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 21  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 22  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 23  1  0  0  0  0
 18 43  1  0  0  0  0
 19 24  2  0  0  0  0
 19 44  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 27  2  0  0  0  0
 27 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70789846

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
563

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQQQAAADQjF3gSzkZLIEAqsAyVydHDC8LlhCjkJiD04JJiIILKgmRGEIAhokQKIiCcQgIAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[4-(diethylsulfamoyl)phenyl]thiazol-2-yl]-2-ethyl-butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[4-(diethylsulfamoyl)phenyl]-2-thiazolyl]-2-ethylbutanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[4-(diethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-2-ethylbutanamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[4-(diethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-2-ethylbutanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[4-(diethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-2-ethyl-butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[4-(diethylsulfamoyl)phenyl]thiazol-2-yl]-2-ethyl-butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H27N3O3S2/c1-5-14(6-2)18(23)21-19-20-17(13-26-19)15-9-11-16(12-10-15)27(24,25)22(7-3)8-4/h9-14H,5-8H2,1-4H3,(H,20,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
DXOYLNAYHDZSIC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
409.14938408

> <PUBCHEM_MOLECULAR_FORMULA>
C19H27N3O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
409.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CC)C(=O)NC1=NC(=CS1)C2=CC=C(C=C2)S(=O)(=O)N(CC)CC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(CC)C(=O)NC1=NC(=CS1)C2=CC=C(C=C2)S(=O)(=O)N(CC)CC

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.14938408

> <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>
14  18  8
14  19  8
18  23  8
19  24  8
2  26  8
2  27  8
20  23  8
20  24  8
25  27  8
8  25  8
8  26  8

$$$$