2473636
  -OEChem-05102422592D

 32 33  0     0  0  0  0  0  0999 V2000
    5.9019   -3.5231    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8249    0.0647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7955    2.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8249   -1.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589    1.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -2.2359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1749    3.7852    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5926    4.4897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929   -1.9353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1804    3.6807    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5896   -3.8832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929   -2.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839   -3.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -1.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929   -4.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6910    1.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5929   -4.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6045    1.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8249    1.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -3.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7736    2.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2736    1.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5559   -1.6253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7468    0.1473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3483   -0.5430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2284   -4.9758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9573   -4.9758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334    0.5515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8902    1.8363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186   -4.4897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 15  2  0  0  0  0
  5 20  2  0  0  0  0
  6 21  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 24  1  0  0  0  0
 10 22  1  0  0  0  0
 11 21  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 23  1  0  0  0  0
 19 29  1  0  0  0  0
 22 23  2  0  0  0  0
 23 30  1  0  0  0  0
M  CHG  2   7  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
2473636

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
509

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOABAAAAAAAAAAAAAAAAAASJAAAAAAAAAAAAAAAAB4AAAHgQUAAAADASl2AKwjYLQREiNAqHSWwKDCIBtKhloiBlGbMoPJjrk9J+PGajk1BH66ca8NwgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-[(3-carbamoyl-2-thienyl)amino]-2-oxo-ethyl] 5-nitrofuran-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
5-nitro-2-furancarboxylic acid [2-[(3-carbamoyl-2-thiophenyl)amino]-2-oxoethyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[(3-aminocarbonylthiophen-2-yl)amino]-2-oxidanylidene-ethyl] 5-nitrofuran-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-nitrofuran-2-carboxylic acid [2-[(3-carbamoyl-2-thienyl)amino]-2-keto-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H9N3O7S/c13-10(17)6-3-4-23-11(6)14-8(16)5-21-12(18)7-1-2-9(22-7)15(19)20/h1-4H,5H2,(H2,13,17)(H,14,16)

> <PUBCHEM_IUPAC_INCHIKEY>
MHGRGRWEYSCPAO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
339.01612081

> <PUBCHEM_MOLECULAR_FORMULA>
C12H9N3O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
339.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CSC(=C1C(=O)N)NC(=O)COC(=O)C2=CC=C(O2)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CSC(=C1C(=O)N)NC(=O)COC(=O)C2=CC=C(O2)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
186

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.01612081

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  12  8
1  18  8
12  13  8
13  16  8
16  18  8
17  19  8
19  23  8
22  23  8
3  17  8
3  22  8

$$$$