56692814
  -OEChem-04252411492D

 56 58  0     0  0  0  0  0  0999 V2000
    3.6750    4.7487    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3390    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6750    4.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6750    4.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    0.2487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6602   -5.5262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    5.7487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.2487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -1.3390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    6.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    6.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    3.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    7.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    7.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    3.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    3.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    1.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    2.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    2.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -3.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913   -2.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901   -4.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0724   -4.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791   -3.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778   -4.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2534   -6.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8412   -7.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7531    5.6661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1516    6.3564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984    6.3564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    5.6661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1611    7.2487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    7.8687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9211    7.2487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290    7.2487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    7.8687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890    7.2487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721    3.5587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780    3.5587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721    1.9387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780    1.9387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721    0.5587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435   -2.4282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8735   -4.0775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446   -2.7917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0957   -3.7388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8257   -5.3881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7394   -6.0930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8227   -6.8857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3396   -7.6132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2056   -7.7503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3428   -6.8843    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  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 23  1  0  0  0  0
  2 26  1  0  0  0  0
  5 20  2  0  0  0  0
  6 27  1  0  0  0  0
  6 30  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 23  1  0  0  0  0
  8 46  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  2  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  1  0  0  0  0
 15 42  1  0  0  0  0
 16 19  2  0  0  0  0
 16 43  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 24 28  1  0  0  0  0
 24 47  1  0  0  0  0
 25 29  2  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 31  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56692814

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
665

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgQQQAAADAzl3gazl5LIFAqsAyVydHDC+LllKjkJiD0+LNiMJrKkvRuGOSjswROIqaeY2IOOMAAAAAAAAABgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(diethylsulfamoyl)-N-[4-(4-ethoxyphenyl)thiazol-2-yl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-(diethylsulfamoyl)-N-[4-(4-ethoxyphenyl)-2-thiazolyl]benzamide

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(diethylsulfamoyl)-N-(4-p-phenetylthiazol-2-yl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25N3O4S2/c1-4-25(5-2)31(27,28)19-13-9-17(10-14-19)21(26)24-22-23-20(15-30-22)16-7-11-18(12-8-16)29-6-3/h7-15H,4-6H2,1-3H3,(H,23,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
PICWHWRNOQGTQB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
459.12864863

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25N3O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
459.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)S(=O)(=O)C1=CC=C(C=C1)C(=O)NC2=NC(=CS2)C3=CC=C(C=C3)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)S(=O)(=O)C1=CC=C(C=C1)C(=O)NC2=NC(=CS2)C3=CC=C(C=C3)OCC

> <PUBCHEM_CACTVS_TPSA>
125

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
459.12864863

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
12  15  8
12  16  8
15  18  8
16  19  8
17  18  8
17  19  8
2  23  8
2  26  8
21  24  8
21  25  8
22  26  8
24  28  8
25  29  8
27  28  8
27  29  8
9  22  8
9  23  8

$$$$