6918451
  -OEChem-04252403002D

 41 45  0     0  0  0  0  0  0999 V2000
    7.6183    0.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7606   -2.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0202    0.5234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8863    0.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740    1.8281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904    1.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3497   -1.5419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5670   -2.6791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3979   -1.0699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0670   -1.8130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8863    2.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523    1.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0202    1.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523    0.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740    0.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8702    3.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6623    2.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634   -0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7682    3.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6703    3.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6183   -0.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118   -1.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4843   -1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100   -2.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5889   -2.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9738   -3.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3297    3.3686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1956    1.7140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7658    4.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2084    3.3797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0077   -0.8690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4063   -1.5592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108   -0.6740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1281   -2.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364   -2.1234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978   -2.9892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636   -3.1279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4073   -3.8448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2259   -4.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5401   -3.3404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 21  1  0  0  0  0
  2  7  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6 15  2  0  0  0  0
  7 18  2  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 23  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 24  2  0  0  0  0
 22 34  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 35  1  0  0  0  0
 26 36  1  0  0  0  0
 26 37  1  0  0  0  0
 26 38  1  0  0  0  0
 27 39  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6918451

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
527

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB78AAAAAAAAAAAAAAAAAAAAWLFgAA8QAAAAAAAAFix/gAAHgAMAAAADAzhnwY/tN4YFACrA7Z3ZgSSjC81sqA92CE+fNqObrrEuZufuajmyBvI6We0wKAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-methyl-3-[6-[(1-methyltriazol-4-yl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]isoxazole

> <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-3-[6-[(1-methyl-4-triazolyl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]isoxazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-methyl-3-[6-[(1-methyltriazol-4-yl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole

> <PUBCHEM_IUPAC_NAME>
5-methyl-3-[6-[(1-methyltriazol-4-yl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyl-3-[6-[(1-methyl-1,2,3-triazol-4-yl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methyl-3-[6-[(1-methyltriazol-4-yl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]isoxazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H14N8O2/c1-10-7-14(22-27-10)16-20-19-15-12-5-3-4-6-13(12)17(21-25(15)16)26-9-11-8-24(2)23-18-11/h3-8H,9H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
NZMJFRXKGUCYNP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
362.12397172

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14N8O2

> <PUBCHEM_MOLECULAR_WEIGHT>
362.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=NO1)C2=NN=C3N2N=C(C4=CC=CC=C43)OCC5=CN(N=N5)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=NO1)C2=NN=C3N2N=C(C4=CC=CC=C43)OCC5=CN(N=N5)C

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.12397172

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
11  12  8
11  13  8
11  16  8
12  14  8
12  17  8
16  19  8
17  20  8
18  22  8
19  20  8
2  24  8
2  7  8
22  24  8
23  25  8
3  13  8
3  15  8
3  4  8
4  14  8
5  13  8
5  6  8
6  15  8
7  18  8
8  10  8
8  25  8
9  10  8
9  23  8

$$$$