648347
  -OEChem-05042401452D

 50 54  0     0  0  0  0  0  0999 V2000
    9.8446    1.1192    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -2.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -3.6433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.8512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2610    2.0465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    3.8512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2610    3.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8446    2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8446    2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -2.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3446    1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3446    3.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3446    1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3446    3.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8446    2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9253    0.2436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268    0.9338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706    0.9338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721    0.2436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   -1.2314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9253   -0.5411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -0.5411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706   -1.2314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457    2.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4536    4.2453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0266    4.3882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797    4.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066    3.3143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -1.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0346    1.4483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0346    4.2542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -2.9204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -4.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6546    4.2542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4646    2.8512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 14  2  0  0  0  0
  3 20  1  0  0  0  0
  3 27  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 19  2  0  0  0  0
  8 16  1  0  0  0  0
  8 17  2  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 44  1  0  0  0  0
 24 28  1  0  0  0  0
 24 45  1  0  0  0  0
 25 29  2  0  0  0  0
 25 46  1  0  0  0  0
 26 27  2  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
648347

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
616

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAAAAAAAAAAAAAAAAAAAWJAAAA8WIAAAAAAAFgB/AAAHwAIAAAADAzhnw4ztJ8IFECqA69y9AKSjCslIqAdmCH+bNiObvLE/f+XvSjszhPY6aeYl4IOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[2-(3-fluorophenyl)-5-methyl-pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-(2-furyl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[4-[2-(3-fluorophenyl)-5-methyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]-(2-furanyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-(furan-2-yl)methanone

> <PUBCHEM_IUPAC_NAME>
[4-[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-(furan-2-yl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-[2-(3-fluorophenyl)-5-methyl-pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-(furan-2-yl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[2-(3-fluorophenyl)-5-methyl-pyrazolo[1,5-a]pyrimidin-7-yl]piperazino]-(2-furyl)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20FN5O2/c1-15-12-21(26-7-9-27(10-8-26)22(29)19-6-3-11-30-19)28-20(24-15)14-18(25-28)16-4-2-5-17(23)13-16/h2-6,11-14H,7-10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
NGGNFUZYNOOJKB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
405.16010306

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20FN5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
405.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC2=CC(=NN2C(=C1)N3CCN(CC3)C(=O)C4=CC=CO4)C5=CC(=CC=C5)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC2=CC(=NN2C(=C1)N3CCN(CC3)C(=O)C4=CC=CO4)C5=CC(=CC=C5)F

> <PUBCHEM_CACTVS_TPSA>
66.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
405.16010306

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
13  15  8
15  17  8
16  18  8
18  19  8
20  23  8
22  24  8
22  25  8
23  26  8
24  28  8
25  29  8
26  27  8
28  30  8
29  30  8
3  20  8
3  27  8
6  13  8
6  16  8
6  7  8
7  19  8
8  16  8
8  17  8

$$$$