54679578
  -OEChem-05032420482D

 30 31  0     0  0  0  0  0  0999 V2000
   10.7282    0.1550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.3096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.9996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.4879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2607    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4637    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  2  0  0  0  0
  4 16  2  0  0  0  0
  5 19  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 26  1  0  0  0  0
  8 19  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 22  1  0  0  0  0
 15 18  1  0  0  0  0
 15 23  1  0  0  0  0
 17 18  2  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54679578

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
477

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAEAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgIYCAAADA+BmEAwwILiAgCIAiVSUACCAAAhIgIaqAEAbMhIJirI0ZGEcAhm1AHI2QeQwCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
N'-(2-chloro-1-oxoethyl)-4-hydroxy-2-oxo-1H-quinoline-3-carbohydrazide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>&apos;-(2-chloroacetyl)-4-hydroxy-2-oxo-1<I>H</I>-quinoline-3-carbohydrazide

> <PUBCHEM_IUPAC_NAME>
N'-(2-chloroacetyl)-4-hydroxy-2-oxo-1H-quinoline-3-carbohydrazide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N'-(2-chloranylethanoyl)-4-oxidanyl-2-oxidanylidene-1H-quinoline-3-carbohydrazide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H10ClN3O4/c13-5-8(17)15-16-12(20)9-10(18)6-3-1-2-4-7(6)14-11(9)19/h1-4H,5H2,(H,15,17)(H,16,20)(H2,14,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
WKYPWNQLZYITNU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
295.0359835

> <PUBCHEM_MOLECULAR_FORMULA>
C12H10ClN3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
295.68

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=C(C(=O)N2)C(=O)NNC(=O)CCl)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=C(C(=O)N2)C(=O)NNC(=O)CCl)O

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
295.0359835

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
10  15  8
11  12  8
12  13  8
14  17  8
15  18  8
17  18  8
6  10  8
6  13  8
9  10  8
9  11  8
9  14  8

$$$$