9555281
  -OEChem-05112410482D

 36 38  0     0  0  0  0  0  0999 V2000
    5.8364   -4.1388    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0976   -4.7787    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7375   -3.5175    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.0261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.7787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -1.1828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -0.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871   -1.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763   -2.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4978   -2.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -2.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7870   -3.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    2.1727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804   -1.5930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0837   -3.1329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7508   -2.2612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.0313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.9687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    5.0887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    4.2417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    4.2417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.0887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    5.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  2  0  0  0  0
  6 11  2  0  0  0  0
  6 20  1  0  0  0  0
  7 13  2  0  0  0  0
  7 19  1  0  0  0  0
  8 15  1  0  0  0  0
  8 20  2  0  0  0  0
  9 15  1  0  0  0  0
  9 22  2  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 22 30  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9555281

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
456

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzgYAAAAAAAAAAAAAAAAAAAWAAAAAsWAAAAAAAAFgB/gAAHQAIAAAADADBGxQ/sN8IEACiAjJnZACShCsxgqAd2CA4ZJiIKOLA2dGEpAhoiALIyCYQAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N,N-dimethyl-N'-[1-[5-(trifluoromethyl)-2-pyridyl]pyrazolo[3,4-d]pyrimidin-4-yl]formamidine

> <PUBCHEM_IUPAC_CAS_NAME>
N,N-dimethyl-N'-[1-[5-(trifluoromethyl)-2-pyridinyl]-4-pyrazolo[3,4-d]pyrimidinyl]methanimidamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>,<I>N</I>-dimethyl-<I>N</I>&apos;-[1-[5-(trifluoromethyl)pyridin-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]methanimidamide

> <PUBCHEM_IUPAC_NAME>
N,N-dimethyl-N'-[1-[5-(trifluoromethyl)pyridin-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]methanimidamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N,N-dimethyl-N'-[1-[5-(trifluoromethyl)pyridin-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]methanimidamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N,N-dimethyl-N'-[1-[5-(trifluoromethyl)-2-pyridyl]pyrazolo[3,4-d]pyrimidin-4-yl]formamidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12F3N7/c1-23(2)8-21-12-10-6-22-24(13(10)20-7-19-12)11-4-3-9(5-18-11)14(15,16)17/h3-8H,1-2H3/b21-8+

> <PUBCHEM_IUPAC_INCHIKEY>
HPIBBTRLLYUCAF-ODCIPOBUSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
335.11062790

> <PUBCHEM_MOLECULAR_FORMULA>
C14H12F3N7

> <PUBCHEM_MOLECULAR_WEIGHT>
335.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C=NC1=C2C=NN(C2=NC=N1)C3=NC=C(C=C3)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)/C=N/C1=C2C=NN(C2=NC=N1)C3=NC=C(C=C3)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
72.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
335.11062790

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
11  12  8
12  14  8
12  15  8
13  16  8
16  18  8
17  18  8
17  19  8
4  11  8
4  5  8
5  14  8
6  11  8
6  20  8
7  13  8
7  19  8
8  15  8
8  20  8

$$$$