3157809
  -OEChem-05132406122D

 34 36  0     0  0  0  0  0  0999 V2000
    7.2764    1.4689    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9477   -1.0109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600   -1.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6214   -0.8829    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.6033   -2.2842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -0.1406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600    0.6642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7078   -1.2896    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    0.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3600   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3600   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9477    0.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8988   -0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8988    0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.1458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1700    1.2011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7562    1.1968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4004    0.6626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.2011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.9742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.1272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3 19  2  0  0  0  0
  4 23  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  7 12  1  0  0  0  0
  7 16  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
  9 29  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 22  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  2  0  0  0  0
 22 31  1  0  0  0  0
 23 24  1  0  0  0  0
 24 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  0  0  0  0
M  CHG  2   5  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
3157809

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
528

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuABAAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAFgB/AAAHgQUAAAACAyB1gAz1bLYVEitAaVydwKD+KltKjlpmD32bNqOJrLkvb+POSzs1RPY6ae8FwIAAACAACAAAQAAAQAAQAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H10N4O5S/c1-7(19)15-8-2-3-9-11(6-8)24-14(16-9)17-13(20)10-4-5-12(23-10)18(21)22/h2-6H,1H3,(H,15,19)(H,16,17,20)

> <PUBCHEM_IUPAC_INCHIKEY>
XHRQWZDFHJPZSQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
346.03719061

> <PUBCHEM_MOLECULAR_FORMULA>
C14H10N4O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
346.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=CC2=C(C=C1)N=C(S2)NC(=O)C3=CC=C(O3)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=CC2=C(C=C1)N=C(S2)NC(=O)C3=CC=C(O3)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
158

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.03719061

> <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  11  8
1  16  8
11  12  8
11  14  8
12  15  8
13  14  8
13  17  8
15  17  8
18  20  8
2  18  8
2  21  8
20  22  8
21  22  8
7  12  8
7  16  8

$$$$