70680653
  -OEChem-05092407212D

 51 52  0     0  0  0  0  0  0999 V2000
    3.0000    4.1033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.4356    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    4.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865   -3.2627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878   -2.2446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090   -0.4845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    5.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    5.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    2.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    6.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    6.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621   -4.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688   -3.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499   -5.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810   -3.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432   -6.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910   -0.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    5.0206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    5.7109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    5.7109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    5.0206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    2.9133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    2.9133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860    6.6033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    7.2233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2460    6.6033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    6.6033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    7.2233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140    6.6033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3481   -4.5340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4314   -5.3267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    1.2933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    1.2933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7828   -4.3139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6995   -3.5212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639   -6.0364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806   -5.2437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768   -6.3511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7910   -7.1697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6095   -6.8554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044   -2.1798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013   -0.2929    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 11  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  5 23  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 25  1  0  0  0  0
  7 50  1  0  0  0  0
  8 22  1  0  0  0  0
  8 25  2  0  0  0  0
  9 14  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 15  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 31  1  0  0  0  0
 13 19  2  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 23  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 24  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 26  2  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70680653

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
538

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQQQAAADAjF3gSzkZLIEAqsAyVydHDC8LlhCjkJiD04JJiIILKgmRGEIAhokQKIiCcYgIAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H25N3O3S2/c1-4-7-8-17(22)20-18-19-16(13-25-18)14-9-11-15(12-10-14)26(23,24)21(5-2)6-3/h9-13H,4-8H2,1-3H3,(H,19,20,22)

> <PUBCHEM_IUPAC_INCHIKEY>
LDQQYFFVNKJSHO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
395.13373402

> <PUBCHEM_MOLECULAR_FORMULA>
C18H25N3O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
395.5

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

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

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.13373402

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  18  8
13  19  8
16  18  8
16  19  8
2  25  8
2  26  8
22  26  8
8  22  8
8  25  8

$$$$