25333200
  -OEChem-04262421182D

 64 67  0     0  0  0  0  0  0999 V2000
    8.6962   -2.8807    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -3.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1962   -2.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6962    0.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0211    2.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1491    4.8807    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7478    3.8626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.1193    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2320   -0.8807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5622   -3.3807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    0.1193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7423    3.9672    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.3660    0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    0.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981   -1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5622   -4.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4282   -2.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4282   -4.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2942   -3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2942   -4.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641   -0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301   -2.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981   -2.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301   -1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641   -2.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301    0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301    1.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6391    2.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3301    3.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    3.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    0.6562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646    1.0942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675    1.0942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894   -0.7730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880   -1.4633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8426    0.0116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4441    0.7019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675   -1.8556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646   -1.8556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174   -0.0928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -0.4913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9516   -4.2730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3501   -4.9633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8267   -2.4058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0297   -2.4058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0297   -5.3556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8267   -5.3556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9048   -3.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5063   -2.7981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5063   -4.9633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9048   -4.2730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.2953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.5223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5611   -2.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3671   -1.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641   -3.5007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4272    0.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2288    2.0155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6946    3.6597    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 10  1  0  0  0  0
  1 26  1  0  0  0  0
  4 30  2  0  0  0  0
  5 31  1  0  0  0  0
  5 34  1  0  0  0  0
  6 12  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 35  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 25  1  0  0  0  0
 11 30  1  0  0  0  0
 11 62  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 24  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 25  2  0  0  0  0
 18 27  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 28  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 29  2  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 61  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 63  1  0  0  0  0
 33 34  2  0  0  0  0
 33 64  1  0  0  0  0
M  CHG  3   6  -1   8   1  12   1
M  END
> <PUBCHEM_COMPOUND_CID>
25333200

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
817

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAASAAAAA8WIAAAAAAAAABwAAAHgQUQAAACAzB0AQyxYPQREKJAKVSU3LCCBAtIgAoiJnOfMoOZjLEtb+fOSzk1BHY6Ye8FwIAAAQAACAAACAACAAAQAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(4-ethylpiperazin-4-ium-1-yl)-5-(1-piperidylsulfonyl)phenyl]-5-nitro-furan-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(4-ethyl-1-piperazin-4-iumyl)-5-(1-piperidinylsulfonyl)phenyl]-5-nitro-2-furancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(4-ethylpiperazin-4-ium-1-yl)-5-piperidin-1-ylsulfonylphenyl]-5-nitrofuran-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(4-ethylpiperazin-4-ium-1-yl)-5-piperidin-1-ylsulfonylphenyl]-5-nitrofuran-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(4-ethylpiperazin-4-ium-1-yl)-5-piperidin-1-ylsulfonyl-phenyl]-5-nitro-furan-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(4-ethylpiperazin-4-ium-1-yl)-5-piperidinosulfonyl-phenyl]-5-nitro-2-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H29N5O6S/c1-2-24-12-14-25(15-13-24)19-7-6-17(34(31,32)26-10-4-3-5-11-26)16-18(19)23-22(28)20-8-9-21(33-20)27(29)30/h6-9,16H,2-5,10-15H2,1H3,(H,23,28)/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
MJAFQVWRTNXIHR-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
492.19167987

> <PUBCHEM_MOLECULAR_FORMULA>
C22H30N5O6S+

> <PUBCHEM_MOLECULAR_WEIGHT>
492.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC[NH+]1CCN(CC1)C2=C(C=C(C=C2)S(=O)(=O)N3CCCCC3)NC(=O)C4=CC=C(O4)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[NH+]1CCN(CC1)C2=C(C=C(C=C2)S(=O)(=O)N3CCCCC3)NC(=O)C4=CC=C(O4)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
142

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
492.19167987

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
18  25  8
18  27  8
25  28  8
26  28  8
26  29  8
27  29  8
31  32  8
32  33  8
33  34  8
5  31  8
5  34  8

$$$$