39736147
  -OEChem-05092404442D

 42 43  0     0  0  0  0  0  0999 V2000
    7.0820    2.5295    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0820    2.5295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0820    2.5295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794   -2.9650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160   -1.9705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1910    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5823   -4.8955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820    3.5295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500   -0.4705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -4.0865    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.9480    4.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8141    4.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4480    4.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4480    3.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820    1.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160    1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820   -0.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500   -1.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839   -1.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704   -1.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -3.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013   -2.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5451    3.8395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1241    3.9926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3510    4.8395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5041    5.0664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9850    5.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1380    5.4324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9111    4.5855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9111    2.8535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7580    2.6265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9850    3.4735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790    1.3395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4850    1.3395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4850   -0.2805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820   -1.0905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8130   -0.1605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4415   -0.9573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846   -2.2421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  4 22  1  0  0  0  0
  4 24  1  0  0  0  0
  5 21  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  1  0  0  0  0
  9 40  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  2  0  0  0  0
 25 42  1  0  0  0  0
M  CHG  2   6  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
39736147

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
604

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOABAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgQUQAAADIyB0AAyxYLQREKJAKVSU3LCCBAtIgAoiBnGbMoOJjLEtb+POSzk1BHY6Ye8FwIAAAAAACAAAAAAAAAAQAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-(tert-butylsulfamoyl)phenyl]-5-nitro-furan-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-(tert-butylsulfamoyl)phenyl]-5-nitro-2-furancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-(<I>tert</I>-butylsulfamoyl)phenyl]-5-nitrofuran-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[3-(tert-butylsulfamoyl)phenyl]-5-nitrofuran-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-(tert-butylsulfamoyl)phenyl]-5-nitro-furan-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-(tert-butylsulfamoyl)phenyl]-5-nitro-2-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H17N3O6S/c1-15(2,3)17-25(22,23)11-6-4-5-10(9-11)16-14(19)12-7-8-13(24-12)18(20)21/h4-9,17H,1-3H3,(H,16,19)

> <PUBCHEM_IUPAC_INCHIKEY>
ZBWVYTAHPSWAMV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
367.08380644

> <PUBCHEM_MOLECULAR_FORMULA>
C15H17N3O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
367.4

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

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

> <PUBCHEM_CACTVS_TPSA>
143

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
367.08380644

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
22  23  8
23  25  8
24  25  8
4  22  8
4  24  8

$$$$