1088361
  -OEChem-05112420102D

 50 52  0     0  0  0  0  0  0999 V2000
    2.0000    1.1307    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -3.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791   -6.6307    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.6804   -5.6126    0.0000 O   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
    3.7320    2.1307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859   -5.7172    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.6307    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
    4.5981    6.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -3.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -4.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -4.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    4.2133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    3.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    3.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    4.2133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    2.7384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.0481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.0481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    2.7384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.0107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    6.6307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    7.2507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    6.6307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    4.5938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.8207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    5.6676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.6793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.1793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994   -3.7655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336   -5.4097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 15  2  0  0  0  0
  3 26  1  0  0  0  0
  3 29  1  0  0  0  0
  4 25  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 48  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 38  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 24  2  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 47  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
 28 29  2  0  0  0  0
 28 50  1  0  0  0  0
M  CHG  2   5  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
1088361

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
620

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAEAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgIUAAAADQ7BkCQyxIPQRECJAKVSUwKCCAAtJwAoiAHObsoOZjLFt7/fOSjk1hHY6Ye8FwIAAACAAAIAABAAAQAABAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-nitro-furan-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-chloro-4-[4-(2-methyl-1-oxopropyl)-1-piperazinyl]phenyl]-5-nitro-2-furancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-nitrofuran-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-nitrofuran-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-chloranyl-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-nitro-furan-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-chloro-4-(4-isobutyrylpiperazino)phenyl]-5-nitro-2-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21ClN4O5/c1-12(2)19(26)23-9-7-22(8-10-23)15-4-3-13(11-14(15)20)21-18(25)16-5-6-17(29-16)24(27)28/h3-6,11-12H,7-10H2,1-2H3,(H,21,25)

> <PUBCHEM_IUPAC_INCHIKEY>
QTEYXGUOISQTCJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
420.1200475

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21ClN4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
420.8

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

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

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.1200475

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
16  18  8
16  19  8
18  22  8
19  23  8
22  24  8
23  24  8
26  27  8
27  28  8
28  29  8
3  26  8
3  29  8

$$$$