4582891
  -OEChem-05122406212D

 37 40  0     0  0  0  0  0  0999 V2000
    5.6051    0.7307    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5836    1.8978    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0938   -3.7025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5938    0.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9989    1.5354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5836    3.5072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0938   -0.2384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958    1.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298    2.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298    3.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    3.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958    3.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5938    0.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5938   -1.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0938   -0.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0938   -1.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5938   -1.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5938   -2.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5938   -2.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0938   -1.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0938   -3.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    3.5125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958    4.3225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7838   -0.7753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.7025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4738   -1.9704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9038   -0.5675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2838   -3.3734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7138   -1.9704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0938   -4.3225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7138   -3.7025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0938   -3.0825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 21  1  0  0  0  0
  3 24  1  0  0  0  0
  4 17  2  0  0  0  0
  5 10  1  0  0  0  0
  5 14  2  0  0  0  0
  6 11  1  0  0  0  0
  6 15  2  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 22  1  0  0  0  0
 19 31  1  0  0  0  0
 20 23  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4582891

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
473

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABgAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB/gAAHgQQAAAADAyB3gIz17LIFAisAyVydACD+KllKjkJmDU2bNiMJrLkvZuEMSxswRPo6aeY3ALOIACAACAAAwBAAQAAQAAGAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methoxy-N-(7-methylthiazolo[4,5-g][1,3]benzothiazol-2-yl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-methoxy-N-(7-methyl-2-thiazolo[4,5-g][1,3]benzothiazolyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-methoxy-<I>N</I>-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)benzamide

> <PUBCHEM_IUPAC_NAME>
4-methoxy-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methoxy-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methoxy-N-(7-methylthiazolo[4,5-g][1,3]benzothiazol-2-yl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H13N3O2S2/c1-9-18-12-7-8-13-15(14(12)23-9)24-17(19-13)20-16(21)10-3-5-11(22-2)6-4-10/h3-8H,1-2H3,(H,19,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
GOOSOUULQONCOU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
355.04491901

> <PUBCHEM_MOLECULAR_FORMULA>
C17H13N3O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
355.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC2=C(S1)C3=C(C=C2)N=C(S3)NC(=O)C4=CC=C(C=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC2=C(S1)C3=C(C=C2)N=C(S3)NC(=O)C4=CC=C(C=C4)OC

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
355.04491901

> <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>
1  14  8
1  8  8
10  12  8
11  13  8
12  13  8
16  19  8
16  20  8
19  22  8
2  15  8
2  9  8
20  23  8
21  22  8
21  23  8
5  10  8
5  14  8
6  11  8
6  15  8
8  10  8
8  9  8
9  11  8

$$$$