123627
 OpenBabel05082101102D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.5981   -3.6550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 12  2  0  0  0  0
  3 16  1  0  0  0  0
  3 30  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
123627

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
451

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAEAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgIICAAADA7BkCQyyIIAAgCoArTzSACSBAAhBwAYiAEgZsgIJDbJk5GEcAhkqADI2UcQAAAAAABAAAAAAAAAAIAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-chlorophenyl)-3-ethyl-5-oxo-pyridazine-4-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(4-chlorophenyl)-3-ethyl-5-oxo-4-pyridazinecarboxylic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-chlorophenyl)-3-ethyl-5-oxopyridazine-4-carboxylic acid

>  <PUBCHEM_IUPAC_NAME>
2-(4-chlorophenyl)-3-ethyl-5-oxopyridazine-4-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-chlorophenyl)-3-ethyl-5-oxidanylidene-pyridazine-4-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-chlorophenyl)-3-ethyl-5-keto-pyridazine-4-carboxylic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H11ClN2O3/c1-2-10-12(13(18)19)11(17)7-15-16(10)9-5-3-8(14)4-6-9/h3-7H,2H2,1H3,(H,18,19)

>  <PUBCHEM_IUPAC_INCHIKEY>
PIZCXVUFSNPNON-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.3

>  <PUBCHEM_EXACT_MASS>
278.04582

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H11ClN2O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
278.69

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(C(=O)C=NN1C2=CC=C(C=C2)Cl)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(C(=O)C=NN1C2=CC=C(C=C2)Cl)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
70

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
278.04582

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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  13  8
10  14  8
12  15  8
13  17  8
14  18  8
17  19  8
18  19  8
5  6  8
5  7  8
6  15  8
7  9  8
9  12  8

$$$$
