3161426
  -OEChem-05052420432D

 50 52  0     0  0  0  0  0  0999 V2000
    4.5981   -5.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    4.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791    6.8807    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.6804    5.8626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    5.9672    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    4.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    5.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    5.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.7981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.7981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.9633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -3.2730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.2730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -3.9633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -4.7981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -5.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -6.9633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -6.2730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -6.3438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -7.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -7.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994    4.0155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    5.6597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 25  1  0  0  0  0
  2 28  1  0  0  0  0
  3 24  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 22  1  0  0  0  0
  8 24  1  0  0  0  0
  8 48  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  2  0  0  0  0
 18 40  1  0  0  0  0
 19 23  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 49  1  0  0  0  0
 27 28  2  0  0  0  0
 27 50  1  0  0  0  0
M  CHG  2   4  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
3161426

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
565

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgAUAAAACAzBkAQyxIPQRECJAKVSUwKCCAAtIgAoiAHObMoOZjLEtb+fOSjk1hHY6Ye8FwIAAACAAAAAAAAAAQAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
5-nitro-N-[4-[4-(1-oxobutyl)-1-piperazinyl]phenyl]-2-furancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(4-butanoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-5-nitro-furan-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(4-butyrylpiperazino)phenyl]-5-nitro-2-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22N4O5/c1-2-3-17(24)22-12-10-21(11-13-22)15-6-4-14(5-7-15)20-19(25)16-8-9-18(28-16)23(26)27/h4-9H,2-3,10-13H2,1H3,(H,20,25)

> <PUBCHEM_IUPAC_INCHIKEY>
RKKRRTPSRDKVHY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
386.15901982

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22N4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
386.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(=O)N1CCN(CC1)C2=CC=C(C=C2)NC(=O)C3=CC=C(O3)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(=O)N1CCN(CC1)C2=CC=C(C=C2)NC(=O)C3=CC=C(O3)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.15901982

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  17  8
14  18  8
17  20  8
18  21  8
2  25  8
2  28  8
20  22  8
21  22  8
25  26  8
26  27  8
27  28  8

$$$$