10173796
  -OEChem-04182419082D

 54 58  0     0  0  0  0  0  0999 V2000
    3.9938    3.3278    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817    3.4043    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052    1.9922    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2066    3.0724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8279    4.9735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639   -0.7296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -2.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.4240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103   -1.2677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -5.7287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.9240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5387    3.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1851    3.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    4.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4957    4.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8959    2.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1385    5.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174    1.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637    1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067    0.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746    0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531    0.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496    2.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -4.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -3.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -2.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -4.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -2.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9918    4.1088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1562    3.3288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2056    2.6590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7989    3.1913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8288    5.3869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356    4.8546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0426    3.9372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8783    4.7171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7279    5.7314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3312    6.5133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5492    6.1166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1704    1.5055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.8373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6671   -0.0344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3572   -0.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815   -3.4240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -4.9240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848   -1.8842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.1140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.7340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6 21  1  0  0  0  0
  6 24  1  0  0  0  0
  6 48  1  0  0  0  0
  7 24  1  0  0  0  0
  7 26  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  9 24  2  0  0  0  0
  9 31  1  0  0  0  0
 10 29  2  0  0  0  0
 11 33  2  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  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 40  1  0  0  0  0
 15 41  1  0  0  0  0
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 16 19  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
 18 23  1  0  0  0  0
 19 22  2  0  0  0  0
 19 45  1  0  0  0  0
 20 21  2  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 22 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 29  1  0  0  0  0
 26 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 32  2  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
 32 33  1  0  0  0  0
 32 53  1  0  0  0  0
 33 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10173796

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
644

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7wYAAAAAAAAAAAAAAAAAAAWAAAAA8WLEAAAAAAFgB/AAAHQAYAAAADAjBHhQ/0LfIEACiAzRnZACShCkxgqAZ2CA4ZJiIaKLA2dGUpAhomALIyCcQgIAOAACAQAACAAAAAQCAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(4-methyl-1-piperazinyl)-3-(trifluoromethyl)phenyl]-4-(3-pyrazolo[1,5-b]pyridazinyl)-2-pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine

> <PUBCHEM_IUPAC_NAME>
N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-(4-methylpiperazino)-3-(trifluoromethyl)phenyl]-(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21F3N8/c1-31-9-11-32(12-10-31)20-5-4-15(13-17(20)22(23,24)25)29-21-26-8-6-18(30-21)16-14-28-33-19(16)3-2-7-27-33/h2-8,13-14H,9-12H2,1H3,(H,26,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
ZOTNSCLLJKXGSD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
454.18412719

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21F3N8

> <PUBCHEM_MOLECULAR_WEIGHT>
454.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)C2=C(C=C(C=C2)NC3=NC=CC(=N3)C4=C5C=CC=NN5N=C4)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)C2=C(C=C(C=C2)NC3=NC=CC(=N3)C4=C5C=CC=NN5N=C4)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
74.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
454.18412719

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  29  8
11  33  8
16  18  8
16  19  8
18  20  8
19  22  8
20  21  8
21  22  8
25  27  8
25  29  8
26  28  8
27  30  8
28  31  8
30  32  8
32  33  8
7  24  8
7  26  8
8  10  8
8  11  8
8  27  8
9  24  8
9  31  8

$$$$