54706027
  -OEChem-05052413122D

 48 50  0     0  0  0  0  0  0999 V2000
    4.6660    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    1.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.4603   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    1.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3252    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 42  1  0  0  0  0
  2 14  2  0  0  0  0
  3 23  2  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 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 43  1  0  0  0  0
  9 25  1  0  0  0  0
  9 44  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  2  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  2  0  0  0  0
 14 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 23  1  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 45  1  0  0  0  0
 27 29  2  0  0  0  0
 27 46  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
M  CHG  2   5  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
54706027

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
746

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAcCAAADAzBmAQywINyQgCJAiVSUwCCAAAlIgI6qAEIbMoIJjrI1ZGEcQhmxgHI2YecyCCOAAAAQAACAAAAAACAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-N'-(3-nitrobenzoyl)-2-oxo-1-propyl-quinoline-3-carbohydrazide

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-N'-[(3-nitrophenyl)-oxomethyl]-2-oxo-1-propyl-3-quinolinecarbohydrazide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-<I>N</I>&apos;-(3-nitrobenzoyl)-2-oxo-1-propylquinoline-3-carbohydrazide

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-N'-(3-nitrobenzoyl)-2-oxo-1-propylquinoline-3-carbohydrazide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N'-(3-nitrophenyl)carbonyl-4-oxidanyl-2-oxidanylidene-1-propyl-quinoline-3-carbohydrazide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-2-keto-N'-(3-nitrobenzoyl)-1-propyl-quinoline-3-carbohydrazide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18N4O6/c1-2-10-23-15-9-4-3-8-14(15)17(25)16(20(23)28)19(27)22-21-18(26)12-6-5-7-13(11-12)24(29)30/h3-9,11,25H,2,10H2,1H3,(H,21,26)(H,22,27)

> <PUBCHEM_IUPAC_INCHIKEY>
LDFCQLGETWVDDT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
410.12263431

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18N4O6

> <PUBCHEM_MOLECULAR_WEIGHT>
410.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NNC(=O)C3=CC(=CC=C3)[N+](=O)[O-])O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NNC(=O)C3=CC(=CC=C3)[N+](=O)[O-])O

> <PUBCHEM_CACTVS_TPSA>
145

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.12263431

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
11  13  8
11  18  8
13  17  8
13  19  8
14  16  8
16  17  8
18  21  8
19  22  8
21  22  8
24  26  8
24  27  8
26  28  8
27  29  8
28  30  8
29  30  8
7  11  8
7  14  8

$$$$