70680652
  -OEChem-05102419132D

 45 46  0     0  0  0  0  0  0999 V2000
    3.0000    3.2420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.2969    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    3.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865   -4.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.2420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090   -1.3458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878   -3.1059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    4.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    4.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    5.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    5.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910   -1.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688   -4.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810   -4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621   -5.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    4.1594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    4.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    4.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    4.1594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    2.0520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    2.0520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860    5.7420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    6.3620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2460    5.7420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    5.7420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    6.3620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140    5.7420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    0.4320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.4320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013   -1.1542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044   -3.0411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7828   -5.1751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6995   -4.3825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957   -5.4898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6099   -6.3084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4285   -5.9942    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 20  1  0  0  0  0
  2 21  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 19  1  0  0  0  0
  7 21  2  0  0  0  0
  8 21  1  0  0  0  0
  8 23  1  0  0  0  0
  8 40  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 29  1  0  0  0  0
 13 18  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 20 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70680652

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
509

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQQQAAADAjF3gSzkZLIEAqsAyVydHDC8LlhCjkJiD04JJiIIKKgmRGEIAhokQKIiCcQgIAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H21N3O3S2/c1-4-15(20)18-16-17-14(11-23-16)12-7-9-13(10-8-12)24(21,22)19(5-2)6-3/h7-11H,4-6H2,1-3H3,(H,17,18,20)

> <PUBCHEM_IUPAC_INCHIKEY>
IVVFZHFOUMROQR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
367.10243389

> <PUBCHEM_MOLECULAR_FORMULA>
C16H21N3O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
367.5

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

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

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
367.10243389

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  17  8
13  18  8
16  17  8
16  18  8
19  20  8
2  20  8
2  21  8
7  19  8
7  21  8

$$$$