56593109
  -OEChem-05142411002D

 47 50  0     0  0  0  0  0  0999 V2000
    4.2147    4.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0823   -1.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    2.7172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    0.9946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733    0.0435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823    0.9946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -1.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135    3.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    2.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -0.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -2.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0823   -1.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202    4.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025    3.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    1.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    0.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -3.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5823   -2.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -3.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5823   -0.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -4.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5823   -2.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -4.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5823   -0.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -4.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0823   -1.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995    3.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828    3.0802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3525    2.2032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9974    2.6717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2635    5.0582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186    4.5897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3165    3.3885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2332    4.1812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4810   -0.1481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -2.7342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2723   -2.9472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853   -2.7342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2723   -0.1413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723   -1.0073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -4.3543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8923   -2.9472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853   -4.3543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8923   -0.1413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -5.1642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023   -1.5442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 41  1  0  0  0  0
  3 16  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  6 11  2  0  0  0  0
  7 17  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 12 20  1  0  0  0  0
 13 19  2  0  0  0  0
 13 21  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 22  1  0  0  0  0
 18 37  1  0  0  0  0
 19 23  1  0  0  0  0
 19 38  1  0  0  0  0
 20 24  2  0  0  0  0
 20 39  1  0  0  0  0
 21 25  2  0  0  0  0
 21 40  1  0  0  0  0
 22 26  2  0  0  0  0
 22 42  1  0  0  0  0
 23 27  2  0  0  0  0
 23 43  1  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56593109

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
482

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgAICAAADEzhngY9gJMABgCqAzRnUAQSBAQgkgAemAA4eIiKZiKAkRGDcAAmzgOY2AeQwOAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[hydroxy(diphenyl)methyl]triazol-2-yl]-morpholino-methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[4-[hydroxy(diphenyl)methyl]-2-triazolyl]-(4-morpholinyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-[hydroxy(diphenyl)methyl]triazol-2-yl]-morpholin-4-ylmethanone

> <PUBCHEM_IUPAC_NAME>
[4-[hydroxy(diphenyl)methyl]triazol-2-yl]-morpholin-4-ylmethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
morpholin-4-yl-[4-[oxidanyl(diphenyl)methyl]-1,2,3-triazol-2-yl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[hydroxy(diphenyl)methyl]triazol-2-yl]-morpholino-methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N4O3/c25-19(23-11-13-27-14-12-23)24-21-15-18(22-24)20(26,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,15,26H,11-14H2

> <PUBCHEM_IUPAC_INCHIKEY>
KCOKTGIGZQWLDU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
364.15354051

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
364.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCCN1C(=O)N2N=CC(=N2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCCN1C(=O)N2N=CC(=N2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O

> <PUBCHEM_CACTVS_TPSA>
80.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.15354051

> <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  17  8
12  18  8
12  20  8
13  19  8
13  21  8
18  22  8
19  23  8
20  24  8
21  25  8
22  26  8
23  27  8
24  26  8
25  27  8
5  6  8
5  7  8
6  11  8
7  17  8

$$$$