51396079
  -OEChem-05102415002D

 34 35  0     0  0  0  0  0  0999 V2000
    3.7320    3.1307    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -2.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    3.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.6307    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5471   -5.6307    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9483   -4.6126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.1307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -4.7172    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -2.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -3.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -3.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.9407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.9407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.3207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -2.7655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016   -4.4097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    3.5938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.8207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    4.6676    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 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  5 18  2  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 29  1  0  0  0  0
 10 23  2  3  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  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
 16 27  1  0  0  0  0
 17 28  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 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  3   6  -1   7  -1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
51396079

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
615

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOABAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgQUQAAACAyB0AAyxYLQREKpAKVyU3LCCBAtIgAoiBnWbMoOJjLEtb+POSjk1BHY6Ye8FwIAAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[(5-nitrofuran-2-carbonyl)amino]phenyl]sulfonylethanimidate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[[(5-nitro-2-furanyl)-oxomethyl]amino]phenyl]sulfonylethanimidate

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[(5-nitrofuran-2-carbonyl)amino]phenyl]sulfonylethanimidate

> <PUBCHEM_IUPAC_NAME>
N-[4-[(5-nitrofuran-2-carbonyl)amino]phenyl]sulfonylethanimidate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[(5-nitrofuran-2-yl)carbonylamino]phenyl]sulfonylethanimidate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[(5-nitro-2-furoyl)amino]phenyl]sulfonylacetimidate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H11N3O7S/c1-8(17)15-24(21,22)10-4-2-9(3-5-10)14-13(18)11-6-7-12(23-11)16(19)20/h2-7H,1H3,(H,14,18)(H,15,17)/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
ARLJRHBBHNOZOY-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
352.02394584

> <PUBCHEM_MOLECULAR_FORMULA>
C13H10N3O7S-

> <PUBCHEM_MOLECULAR_WEIGHT>
352.30

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

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

> <PUBCHEM_CACTVS_TPSA>
166

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.02394584

> <PUBCHEM_TOTAL_CHARGE>
-1

> <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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  23  1
12  14  8
12  15  8
13  16  8
13  17  8
14  16  8
15  17  8
19  20  8
2  19  8
2  21  8
20  22  8
21  22  8

$$$$