6400972
  -OEChem-06181301342D

 37 40  0     0  0  0  0  0  0999 V2000
    4.5981   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4 16  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  2  0  0  0  0
 15 30  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6400972

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
368

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7gAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx/AAAHAAYAAAADAjBHgQ9sNLIEACiAzZnZACShCsxAiAd2CA4ZJiIIOLAmZGEoAh4mALIyCcQgMAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-phenyl-N-(2-pyridyl)phthalazin-1-amine

> <PUBCHEM_IUPAC_CAS_NAME>
4-phenyl-N-(2-pyridinyl)-1-phthalazinamine

> <PUBCHEM_IUPAC_NAME>
4-phenyl-N-pyridin-2-ylphthalazin-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-phenyl-N-pyridin-2-yl-phthalazin-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-phenylphthalazin-1-yl)-(2-pyridyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H14N4/c1-2-8-14(9-3-1)18-15-10-4-5-11-16(15)19(23-22-18)21-17-12-6-7-13-20-17/h1-13H,(H,20,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
OILOOCRGZIPPEC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.9

> <PUBCHEM_EXACT_MASS>
298.121846

> <PUBCHEM_MOLECULAR_FORMULA>
C19H14N4

> <PUBCHEM_MOLECULAR_WEIGHT>
298.34126

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=NN=C(C3=CC=CC=C32)NC4=CC=CC=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=NN=C(C3=CC=CC=C32)NC4=CC=CC=N4

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
298.121846

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  13  8
12  13  8
14  17  8
15  18  8
16  20  8
17  19  8
18  19  8
2  3  8
2  7  8
20  21  8
21  23  8
22  23  8
3  8  8
4  16  8
4  22  8
5  10  8
5  6  8
5  7  8
6  11  8
6  8  8
9  14  8
9  15  8

$$$$