958637
  -OEChem-04242411282D

 27 29  0     0  0  0  0  0  0999 V2000
    2.8660    1.8660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.9387    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3497   -0.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0233   -0.3190    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0052    1.0823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.1340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.6708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1097    0.0878    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3497   -1.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3007   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3007   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    0.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1581   -2.3987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8023   -1.8644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 15  1  0  0  0  0
  3 20  1  0  0  0  0
  4 16  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 21  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  2  0  0  0  0
 21 27  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
958637

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
435

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzOABEAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAFgB/AAAHgYUAAAACA6B1iAx1bLYVEitAaVydwKD+KltLzlpmD3mbtqOJrLlv7/POSjswRNY6ae8FwIAAAAAABAAARAAAAAAIAACIAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H6ClN3O4S/c13-6-2-1-3-8-10(6)14-12(21-8)15-11(17)7-4-5-9(20-7)16(18)19/h1-5H,(H,14,15,17)

> <PUBCHEM_IUPAC_INCHIKEY>
JBTMPOGBTOJYHS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
322.9767545

> <PUBCHEM_MOLECULAR_FORMULA>
C12H6ClN3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
323.71

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C(=C1)Cl)N=C(S2)NC(=O)C3=CC=C(O3)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C(=C1)Cl)N=C(S2)NC(=O)C3=CC=C(O3)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
129

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
322.9767545

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
10  11  8
10  13  8
11  14  8
13  17  8
14  18  8
15  19  8
17  18  8
19  21  8
2  11  8
2  12  8
20  21  8
3  15  8
3  20  8
8  10  8
8  12  8

$$$$