3033825
  -OEChem-09272320502D

 33 34  0     1  0  0  0  0  0999 V2000
    2.0000   -2.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8660   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 33  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  3  0  0  0  0
  7 21  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  1  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3033825

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
549

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgAYAAAADQiBmAAywIBiAAC4ByVyUACSBAAgAgAaiAEwZJgIoLKAkZGAIABgmAAIyAcYiMCOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]hydrazono]propanedinitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]hydrazinylidene]propanedinitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[4-[(4<I>R</I>)-4-methyl-6-oxo-4,5-dihydro-1<I>H</I>-pyridazin-3-yl]phenyl]hydrazinylidene]propanedinitrile

> <PUBCHEM_IUPAC_NAME>
2-[[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]hydrazinylidene]propanedinitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[4-[(4R)-4-methyl-6-oxidanylidene-4,5-dihydro-1H-pyridazin-3-yl]phenyl]hydrazinylidene]propanedinitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[4-[(4R)-6-keto-4-methyl-4,5-dihydro-1H-pyridazin-3-yl]phenyl]hydrazono]malononitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12N6O/c1-9-6-13(21)19-20-14(9)10-2-4-11(5-3-10)17-18-12(7-15)8-16/h2-5,9,17H,6H2,1H3,(H,19,21)/t9-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WHXMKTBCFHIYNQ-SECBINFHSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
280.10725903

> <PUBCHEM_MOLECULAR_FORMULA>
C14H12N6O

> <PUBCHEM_MOLECULAR_WEIGHT>
280.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC(=O)NN=C1C2=CC=C(C=C2)NN=C(C#N)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC(=O)NN=C1C2=CC=C(C=C2)NN=C(C#N)C#N

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
280.10725903

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
12  15  8
14  16  8
15  17  8
16  18  8
17  18  8
8  11  5

$$$$