16832456
  -OEChem-04192409002D

 45 47  0     0  0  0  0  0  0999 V2000
    3.7320   -0.7215    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.6149    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -0.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    3.2730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548    5.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    1.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9535    4.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3657    5.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    4.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7725    6.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7670    6.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.1959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.8861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.6708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.9115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5066    1.2653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.5315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.0315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7491    5.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3125    3.9974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4080    6.6186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0192    6.7879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -6.2215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.8415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -6.2215    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 12  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  5 24  2  0  0  0  0
  6 10  1  0  0  0  0
  6 32  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 24  1  0  0  0  0
  8 38  1  0  0  0  0
  9 23  1  0  0  0  0
  9 26  2  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 15 19  2  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 25  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16832456

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
588

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABgAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAAB8AAAHgQQQAAADAjF3gS+wZLIEAqsAzV3VHDC8LBxCjgI2Lw4ZJgIIOLg0ZGEIAhglADoyAcQAAAMAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[2-[2-(3-pyridyl)thiazol-4-yl]ethylsulfamoyl]phenyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[2-[2-(3-pyridinyl)-4-thiazolyl]ethylsulfamoyl]phenyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethylsulfamoyl]phenyl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethylsulfamoyl]phenyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethylsulfamoyl]phenyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[2-[2-(3-pyridyl)thiazol-4-yl]ethylsulfamoyl]phenyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18N4O3S2/c1-13(23)21-15-4-6-17(7-5-15)27(24,25)20-10-8-16-12-26-18(22-16)14-3-2-9-19-11-14/h2-7,9,11-12,20H,8,10H2,1H3,(H,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
NHJSEGLNJNMHFR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
402.08203280

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18N4O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NCCC2=CSC(=N2)C3=CN=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NCCC2=CSC(=N2)C3=CN=CC=C3

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.08203280

> <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>
12  14  8
12  15  8
13  17  8
14  18  8
15  19  8
16  18  8
16  19  8
2  17  8
2  20  8
21  22  8
21  23  8
22  25  8
25  26  8
7  13  8
7  20  8
9  23  8
9  26  8

$$$$