4092170
  -OEChem-06201308372D

 48 50  0     0  0  0  0  0  0999 V2000
    2.8660   -2.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.8047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.8660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -0.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    2.3749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    1.8426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953    1.3548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5741    2.0893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8396    2.5682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7988   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7249   -2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7988   -1.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7249    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  6 24  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 14  2  0  0  0  0
  8 24  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 15  2  0  0  0  0
 12 17  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 25  1  0  0  0  0
 22 39  1  0  0  0  0
 23 26  2  0  0  0  0
 23 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4092170

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
714

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABkAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgBQAAAHgYAQAAADArB2CQzwYMAAAqoAiVSdHDCEBFlDRAJiB0IRsgIIDLhn5GEIQhggADIyYcYiACOFAAAgAICAYAoAAEABAQDAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide

> <PUBCHEM_IUPAC_NAME>
N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(7-chloranyl-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20ClN3O3S2/c1-5-23-16-12(2)6-11-15(20)17(16)27-19(23)21-18(24)13-7-9-14(10-8-13)28(25,26)22(3)4/h6-11H,5H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
VVPYPVKKMUQUJK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
437.063461

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20ClN3O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
437.9634

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2=C(C=CC(=C2SC1=NC(=O)C3=CC=C(C=C3)S(=O)(=O)N(C)C)Cl)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C2=C(C=CC(=C2SC1=NC(=O)C3=CC=C(C=C3)S(=O)(=O)N(C)C)Cl)C

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
437.063461

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
10  11  8
10  13  8
11  15  8
13  16  8
15  19  8
16  19  8
2  11  8
2  14  8
20  22  8
20  23  8
21  25  8
21  26  8
22  25  8
23  26  8
7  10  8
7  14  8

$$$$