952237
  -OEChem-04252410332D

 33 35  0     0  0  0  0  0  0999 V2000
    5.5443   -0.9387    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2157   -0.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8893   -0.3190    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.8712    1.0823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.6708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.1340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9758    0.0878    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2157   -1.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1667   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1667   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    1.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    1.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.6709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379    0.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0241   -2.3987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6683   -1.8644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 18  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 15  2  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 31  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  2  0  0  0  0
 22 33  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
952237

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
458

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOABAAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAFgB/AAAHgQUAAAADAyB3gAz1bLYVEitA6VydwKD+KltKjlpmD3mbNqOJrLkvb+POSjswRNY6ae8l0IOCAACgAACAQAQAAUAAAQCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitro-furan-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitro-2-furancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitro-furan-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitro-2-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H11N3O4S/c1-7-5-8(2)12-10(6-7)22-14(15-12)16-13(18)9-3-4-11(21-9)17(19)20/h3-6H,1-2H3,(H,15,16,18)

> <PUBCHEM_IUPAC_INCHIKEY>
HDGDSXNJKJMZOA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
317.04702701

> <PUBCHEM_MOLECULAR_FORMULA>
C14H11N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
317.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C2C(=C1)SC(=N2)NC(=O)C3=CC=C(O3)[N+](=O)[O-])C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C2C(=C1)SC(=N2)NC(=O)C3=CC=C(O3)[N+](=O)[O-])C

> <PUBCHEM_CACTVS_TPSA>
129

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
317.04702701

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$