6875112
  -OEChem-05062412402D

 29 30  0     0  0  0  0  0  0999 V2000
    3.0000    0.1488    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8147    4.3512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -4.3512    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.6488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.8512    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6456    2.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366    4.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3147    3.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -1.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -2.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -2.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    1.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    2.9588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7745    2.1356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3758    4.5582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9313    3.4204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  8 17  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 26  1  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
6875112

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
461

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOABgAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHAQcQAAADAjFWASwwYASQAqlAjRjQ3DDAJAgChBoiBggZJoIIKKgkZGAIABggAAoyAcQAAAIAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-nitro-N-[(E)-3-thienylmethyleneamino]benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-nitro-N-[(E)-3-thiophenylmethylideneamino]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-nitro-<I>N</I>-[(<I>E</I>)-thiophen-3-ylmethylideneamino]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
4-nitro-N-[(E)-thiophen-3-ylmethylideneamino]benzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-nitro-N-[(E)-thiophen-3-ylmethylideneamino]benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-nitro-N-[(E)-3-thenylideneamino]benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H9N3O4S2/c15-14(16)10-1-3-11(4-2-10)20(17,18)13-12-7-9-5-6-19-8-9/h1-8,13H/b12-7+

> <PUBCHEM_IUPAC_INCHIKEY>
JOBYFKGRQHCJLQ-KPKJPENVSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
311.00344812

> <PUBCHEM_MOLECULAR_FORMULA>
C11H9N3O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
311.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)NN=CC2=CSC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)N/N=C/C2=CSC=C2

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
311.00344812

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  12  8
11  14  8
12  15  8
13  14  8
13  15  8
16  18  8
16  19  8
18  20  8
2  19  8
2  20  8

$$$$