56593038
  -OEChem-05102421142D

 33 35  0     0  0  0  0  0  0999 V2000
    4.2147    4.0442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    2.2172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    0.4946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733   -0.4565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823    0.4946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135    3.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    2.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202    3.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025    3.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    1.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -1.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -2.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913   -0.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -2.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -2.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -4.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995    3.3729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828    2.5802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3525    1.7032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9974    2.1717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2635    4.5582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186    4.0897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3165    2.8885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2332    3.6812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4810   -0.6481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -2.2342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853   -2.2342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -3.8542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853   -3.8542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -4.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 14  2  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56593038

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
314

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgAIAAAADAjhngY9gJMABACqAzRnUACSBAQgkgAemCA4dJiKYKKAkRGDIABgjgKYyAcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
morpholino-(4-phenyltriazol-2-yl)methanone

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
morpholin-4-yl-(4-phenyltriazol-2-yl)methanone

> <PUBCHEM_IUPAC_NAME>
morpholin-4-yl-(4-phenyltriazol-2-yl)methanone

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
morpholino-(4-phenyltriazol-2-yl)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H14N4O2/c18-13(16-6-8-19-9-7-16)17-14-10-12(15-17)11-4-2-1-3-5-11/h1-5,10H,6-9H2

> <PUBCHEM_IUPAC_INCHIKEY>
GOSFBKBCZMUBLQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
258.11167570

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
258.28

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

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

> <PUBCHEM_CACTVS_TPSA>
60.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
258.11167570

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

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

$$$$