26679967
  -OEChem-05112409542D

 38 39  0     0  0  0  0  0  0999 V2000
    2.0000   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 18  2  0  0  0  0
  3 22  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  0  0  0  0
  5 13  1  0  0  0  0
  5 18  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  2  0  0  0  0
  7 22  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
26679967

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
517

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgAYAAAADQiBkAAywILiAACoASVyUACSAAAhAgAaiAEQZNgIICLAkZGEIAhgnADIyYcQAAAAAACAAAAAAAAAAQAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(2-methylpropanoylamino)phenyl]-6-oxo-1H-pyridazine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[(2-methyl-1-oxopropyl)amino]phenyl]-6-oxo-1H-pyridazine-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(2-methylpropanoylamino)phenyl]-6-oxo-1<I>H</I>-pyridazine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(2-methylpropanoylamino)phenyl]-6-oxo-1H-pyridazine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(2-methylpropanoylamino)phenyl]-6-oxidanylidene-1H-pyridazine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(isobutyrylamino)phenyl]-6-keto-1H-pyridazine-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16N4O3/c1-9(2)14(21)16-10-3-5-11(6-4-10)17-15(22)12-7-8-13(20)19-18-12/h3-9H,1-2H3,(H,16,21)(H,17,22)(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
FAPDUZFQLZRWMZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
300.12224039

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
300.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(=O)NC1=CC=C(C=C1)NC(=O)C2=NNC(=O)C=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(=O)NC1=CC=C(C=C1)NC(=O)C2=NNC(=O)C=C2

> <PUBCHEM_CACTVS_TPSA>
99.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.12224039

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  14  8
10  15  8
13  16  8
13  17  8
14  16  8
15  17  8
19  20  8
20  21  8
21  22  8
6  19  8
6  7  8
7  22  8

$$$$