126814844
  -OEChem-06192423262D

 33 34  0     0  0  0  0  0  0999 V2000
    3.7320    1.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -1.5294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    0.5294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.0156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    0.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9904    1.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.8871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.5774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.9697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.9697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.9802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.9802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    1.1599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5542   -0.5054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4003   -0.2752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1701    0.5709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6104    1.5318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9880    2.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3704    1.5270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  2  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
126814844

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
305

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzoAAAAAAAAAAAAAAAAAAAAAAAAAAsWAAAAAAAAACxgAAAHgAIAAAADAjBngQzsJMAAACqAydycACSBAIhAgAdmCA4ZNiIIKLA0ZGEgAhgjgDIyIcQAAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[3-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl]prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[3-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl]-2-propen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[3-(dimethylamino)-7,8-dihydro-5<I>H</I>-pyrido[4,3-c]pyridazin-6-yl]prop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
1-[3-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl]prop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[3-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl]prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[3-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl]prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16N4O/c1-4-12(17)16-6-5-10-9(8-16)7-11(14-13-10)15(2)3/h4,7H,1,5-6,8H2,2-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
AOKICDSNIWOWGU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.3

> <PUBCHEM_EXACT_MASS>
232.13241115

> <PUBCHEM_MOLECULAR_FORMULA>
C12H16N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
232.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=NN=C2CCN(CC2=C1)C(=O)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=NN=C2CCN(CC2=C1)C(=O)C=C

> <PUBCHEM_CACTVS_TPSA>
49.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
232.13241115

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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  12  8
3  10  8
3  5  8
5  12  8
9  10  8
9  11  8

$$$$
