92045137
  -OEChem-06192423242D

 56 60  0     0  0  0  0  0  0999 V2000
    5.5321   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -5.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    4.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535   -2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521   -3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316   -3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287   -3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067   -2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082   -1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.8454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    5.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    4.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 31  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 14  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6 21  2  0  0  0  0
  7 31  1  0  0  0  0
  7 54  1  0  0  0  0
  8 30  3  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 20  2  0  0  0  0
 16 24  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 23  1  0  0  0  0
 20 46  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 28  2  0  0  0  0
 24 49  1  0  0  0  0
 25 27  1  0  0  0  0
 25 29  2  0  0  0  0
 26 28  1  0  0  0  0
 26 50  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  2  0  0  0  0
 28 51  1  0  0  0  0
 29 33  1  0  0  0  0
 29 52  1  0  0  0  0
 32 34  1  0  0  0  0
 32 53  1  0  0  0  0
 33 34  2  0  0  0  0
 33 55  1  0  0  0  0
 34 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92045137

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
842

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8eIECAAAAAACB0AAAHgAYAAAADAjBmgQ9sJNqEAC4BzN3dACygCk1AiAb2CE4ZNiI4PLAnZGUIQhojgLIya8YiMCOgAACAAAQAAAAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[oxo-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]methyl]-1-piperazinyl]-3-pyridinecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[3-[(4-oxo-3<I>H</I>-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile

> <PUBCHEM_IUPAC_NAME>
2-[4-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-[3-[(4-oxidanylidene-3H-phthalazin-1-yl)methyl]phenyl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[3-[(4-keto-3H-phthalazin-1-yl)methyl]benzoyl]piperazino]nicotinonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H22N6O2/c27-17-20-7-4-10-28-24(20)31-11-13-32(14-12-31)26(34)19-6-3-5-18(15-19)16-23-21-8-1-2-9-22(21)25(33)30-29-23/h1-10,15H,11-14,16H2,(H,30,33)

> <PUBCHEM_IUPAC_INCHIKEY>
ZDDPBFWHZOJFHF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
450.18042397

> <PUBCHEM_MOLECULAR_FORMULA>
C26H22N6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
450.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1C2=C(C=CC=N2)C#N)C(=O)C3=CC=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1C2=C(C=CC=N2)C#N)C(=O)C3=CC=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
450.18042397

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
45

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  16  8
15  17  8
15  20  8
16  24  8
17  18  8
18  22  8
20  23  8
21  25  8
22  23  8
24  28  8
25  27  8
25  29  8
26  28  8
27  31  8
27  32  8
29  33  8
32  34  8
33  34  8
5  14  8
5  26  8
6  21  8
6  7  8
7  31  8

$$$$
