122423373
  -OEChem-06192423262D

 56 60  0     1  0  0  0  0  0999 V2000
    4.7295   -6.2302    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3174   -6.1537    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3351    2.2302    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3351    2.2302    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370   -0.2698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351    6.2302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030   -1.7698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030   -3.7698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4051   -4.8447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2011    3.7302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2011    4.7302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -2.2698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4691   -3.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370   -2.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370   -3.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351   -1.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938   -4.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030   -0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0617   -5.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -0.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691    0.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8060   -4.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351    1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351   -0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351    2.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2011    0.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2011   -0.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351    3.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691    3.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691    4.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751    3.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351    5.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751    5.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    3.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    4.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -1.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6811   -3.8524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0796   -3.1621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250   -1.6872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1264   -2.3774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.3067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8720   -1.4598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0251   -1.2328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321    1.0402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2200   -5.2795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2674   -4.4040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3919   -4.3566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351   -1.3898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7380    1.0402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7380   -0.5798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    2.5756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    5.8848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7380    5.0402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1333    3.3973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1333    5.0631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 26  1  0  0  0  0
  4 26  1  0  0  0  0
  5 19  2  0  0  0  0
  6 33  2  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 18  2  0  0  0  0
 11 12  1  0  0  0  0
 11 29  2  0  0  0  0
 12 33  1  0  0  0  0
 12 54  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  1  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 25 49  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 32 35  1  0  0  0  0
 32 52  1  0  0  0  0
 34 36  1  0  0  0  0
 34 53  1  0  0  0  0
 35 36  2  0  0  0  0
 35 55  1  0  0  0  0
 36 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122423373

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
917

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7scAAAAAAAAAAAAAAAAAAAWAAAAA8YIEAAAAAAFiB0AAAHwAYAAAADCjBmxQzEIduEACqAyNyNACSgAskAKAfyAE4BNiIaLKAnRGUIQhgjgKIiYcYiMCOgAACAAAQAAAAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[3-[(6S)-3-(1,1-difluoroethyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]-difluoro-methyl]-2H-phthalazin-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[3-[[(6S)-3-(1,1-difluoroethyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-oxomethyl]phenyl]-difluoromethyl]-2H-phthalazin-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[[3-[(6<I>S</I>)-3-(1,1-difluoroethyl)-6-methyl-6,8-dihydro-5<I>H</I>-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]-difluoromethyl]-2<I>H</I>-phthalazin-1-one

> <PUBCHEM_IUPAC_NAME>
4-[[3-[(6S)-3-(1,1-difluoroethyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]-difluoromethyl]-2H-phthalazin-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[3-[[(6S)-3-[1,1-bis(fluoranyl)ethyl]-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]carbonyl]phenyl]-bis(fluoranyl)methyl]-2H-phthalazin-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[3-[(6S)-3-(1,1-difluoroethyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]-difluoro-methyl]-2H-phthalazin-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H20F4N6O2/c1-13-11-34-18(29-32-22(34)23(2,25)26)12-33(13)21(36)14-6-5-7-15(10-14)24(27,28)19-16-8-3-4-9-17(16)20(35)31-30-19/h3-10,13H,11-12H2,1-2H3,(H,31,35)/t13-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NWGMIELHSCQGOG-ZDUSSCGKSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
500.15838655

> <PUBCHEM_MOLECULAR_FORMULA>
C24H20F4N6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
500.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CN2C(=NN=C2C(C)(F)F)CN1C(=O)C3=CC(=CC=C3)C(C4=NNC(=O)C5=CC=CC=C54)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1CN2C(=NN=C2C(C)(F)F)CN1C(=O)C3=CC(=CC=C3)C(C4=NNC(=O)C5=CC=CC=C54)(F)F

> <PUBCHEM_CACTVS_TPSA>
92.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
500.15838655

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  18  8
11  12  8
11  29  8
12  33  8
13  17  5
21  22  8
21  25  8
22  24  8
24  27  8
25  28  8
27  28  8
29  30  8
30  31  8
30  32  8
31  33  8
31  34  8
32  35  8
34  36  8
35  36  8
8  16  8
8  18  8
9  10  8
9  16  8

$$$$
