66555040
  -OEChem-05092412362D

 47 50  0     0  0  0  0  0  0999 V2000
    2.8660   -1.6462    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3538    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.3538    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4528   -3.7644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744   -1.4510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4580   -0.6462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1851   -2.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1636   -2.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744    0.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4743   -3.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5713   -2.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1645   -3.0212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7774   -2.5204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1842   -1.9880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.2662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.9738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0670    0.7478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.4562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8604   -3.6456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4537   -4.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6454   -4.3538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.0438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.1638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 28  1  0  0  0  0
  3 30  1  0  0  0  0
  4 20  1  0  0  0  0
  4 42  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 17  2  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  7 41  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  2  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 43  1  0  0  0  0
 10 21  2  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 19  2  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 22 24  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 25 44  1  0  0  0  0
 26 28  1  0  0  0  0
 26 45  1  0  0  0  0
 27 29  2  0  0  0  0
 27 46  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66555040

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
549

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oYAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB/AAAHwAYCAAADAjhng498PbIEgCiAzZnZACShCkxgqAZ2CA4ZJiIOOLA2dGE5AhqmALIyCcQgAAOAACAQAACAAAAAQCAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[5-[[4-(3,4-difluoroanilino)-5-fluoro-pyrimidin-2-yl]amino]indazol-1-yl]propan-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
3-[5-[[4-(3,4-difluoroanilino)-5-fluoro-2-pyrimidinyl]amino]-1-indazolyl]-1-propanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[5-[[4-(3,4-difluoroanilino)-5-fluoropyrimidin-2-yl]amino]indazol-1-yl]propan-1-ol

> <PUBCHEM_IUPAC_NAME>
3-[5-[[4-(3,4-difluoroanilino)-5-fluoropyrimidin-2-yl]amino]indazol-1-yl]propan-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[5-[[4-[[3,4-bis(fluoranyl)phenyl]amino]-5-fluoranyl-pyrimidin-2-yl]amino]indazol-1-yl]propan-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[5-[[4-(3,4-difluoroanilino)-5-fluoro-pyrimidin-2-yl]amino]indazol-1-yl]propan-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17F3N6O/c21-15-4-2-14(9-16(15)22)26-19-17(23)11-24-20(28-19)27-13-3-5-18-12(8-13)10-25-29(18)6-1-7-30/h2-5,8-11,30H,1,6-7H2,(H2,24,26,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
NZRHZADTVPNKRY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
414.14159367

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17F3N6O

> <PUBCHEM_MOLECULAR_WEIGHT>
414.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C=C1NC3=NC=C(C(=N3)NC4=CC(=C(C=C4)F)F)F)C=NN2CCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C=C1NC3=NC=C(C(=N3)NC4=CC(=C(C=C4)F)F)F)C=NN2CCCO

> <PUBCHEM_CACTVS_TPSA>
87.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.14159367

> <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>
10  21  8
10  25  8
11  13  8
11  15  8
13  16  8
13  17  8
15  19  8
16  18  8
18  19  8
22  24  8
23  26  8
23  27  8
24  25  8
26  28  8
27  29  8
28  30  8
29  30  8
5  11  8
5  6  8
6  17  8
8  21  8
8  22  8

$$$$