56593040
  -OEChem-05072406262D

 37 39  0     0  0  0  0  0  0999 V2000
    5.8144   -4.8612    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4483   -5.2273    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4483   -3.4952    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147    5.2273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -3.8612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    3.4002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    1.6776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733    0.7266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823    1.6776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    3.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135    4.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025    4.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202    5.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    2.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    0.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -0.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    0.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -1.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -1.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -2.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -2.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -2.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -4.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3525    2.8862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9974    3.3547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995    4.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828    3.7632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3165    4.0715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2332    4.8642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2635    5.7412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186    5.2727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4810    0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -1.0512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853   -1.0512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -2.6712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853   -2.6712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  2  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 18  2  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56593040

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
438

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsYAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHwAIAAAADAzhnhY9hpMABACqAzRnUACSDAQgsgAemCA+fJiOZqKEsRuDMCBkzhOY6AeQ0IEOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
morpholino-[4-[4-(trifluoromethoxy)phenyl]triazol-2-yl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
4-morpholinyl-[4-[4-(trifluoromethoxy)phenyl]-2-triazolyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
morpholin-4-yl-[4-[4-(trifluoromethoxy)phenyl]triazol-2-yl]methanone

> <PUBCHEM_IUPAC_NAME>
morpholin-4-yl-[4-[4-(trifluoromethoxy)phenyl]triazol-2-yl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
morpholin-4-yl-[4-[4-(trifluoromethyloxy)phenyl]-1,2,3-triazol-2-yl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
morpholino-[4-[4-(trifluoromethoxy)phenyl]triazol-2-yl]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H13F3N4O3/c15-14(16,17)24-11-3-1-10(2-4-11)12-9-18-21(19-12)13(22)20-5-7-23-8-6-20/h1-4,9H,5-8H2

> <PUBCHEM_IUPAC_INCHIKEY>
WODFKESLZCYUSH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
342.09397478

> <PUBCHEM_MOLECULAR_FORMULA>
C14H13F3N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
342.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCCN1C(=O)N2N=CC(=N2)C3=CC=C(C=C3)OC(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCCN1C(=O)N2N=CC(=N2)C3=CC=C(C=C3)OC(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
69.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.09397478

> <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>
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  18  8
16  18  8
17  19  8
17  20  8
19  21  8
20  22  8
21  23  8
22  23  8
8  10  8
8  9  8
9  16  8

$$$$