9908880
  -OEChem-05112405062D

 48 51  0     0  0  0  0  0  0999 V2000
    6.6573   -1.3751    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5713   -2.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.0818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.4182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.0818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9930    1.7229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5766    0.9182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -1.1751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -2.5763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    2.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    2.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    1.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9930    0.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3037   -0.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6358   -1.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2822   -1.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5928   -1.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9465   -2.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9250   -2.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612   -0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8927    2.9551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457    2.7282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2727    1.8813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4856    2.4742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2587    3.3212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4118    3.0942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118    1.3622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    0.5152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4856    0.7422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.5382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -1.6644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593   -0.9741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6962   -0.5818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5324   -2.9933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1176   -3.3274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677   -0.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323    0.4095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548   -0.3258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -3.3506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 25  1  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  2  0  0  0  0
  7 19  2  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 28  1  0  0  0  0
  9 22  2  0  0  0  0
  9 29  1  0  0  0  0
 10 29  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 24 42  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9908880

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
565

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oYAAAAAAAAAAAAAAAAAAAWLAAAA8QAAAAAAAAFgB/AAAHwAIAAAADgChmw43tJ4IFACiAiJjZASSjCsxoqAd2CA8bJiOLqLEuZuPuCjsyBPY6CcwgAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-tert-butyl-3-(2,5-difluorophenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazine

> <PUBCHEM_IUPAC_CAS_NAME>
7-tert-butyl-3-(2,5-difluorophenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazine

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-<I>tert</I>-butyl-3-(2,5-difluorophenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazine

> <PUBCHEM_IUPAC_NAME>
7-tert-butyl-3-(2,5-difluorophenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2,5-bis(fluoranyl)phenyl]-7-tert-butyl-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-tert-butyl-3-(2,5-difluorophenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19F2N7O/c1-19(2,3)13-8-15-24-25-17(12-7-11(20)5-6-14(12)21)28(15)26-18(13)29-9-16-22-10-23-27(16)4/h5-8,10H,9H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
BQDUNOMMYOKHEP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
399.16191458

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19F2N7O

> <PUBCHEM_MOLECULAR_WEIGHT>
399.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1=CC2=NN=C(N2N=C1OCC3=NC=NN3C)C4=C(C=CC(=C4)F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1=CC2=NN=C(N2N=C1OCC3=NC=NN3C)C4=C(C=CC(=C4)F)F

> <PUBCHEM_CACTVS_TPSA>
83

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
399.16191458

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  29  8
12  16  8
12  17  8
17  18  8
21  23  8
21  24  8
23  26  8
24  25  8
25  27  8
26  27  8
4  18  8
4  19  8
4  5  8
5  16  8
6  18  8
6  7  8
7  19  8
8  10  8
8  22  8
9  22  8
9  29  8

$$$$