24789347
  -OEChem-04262416292D

 43 46  0     0  0  0  0  0  0999 V2000
    4.8907    3.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907   -1.2785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9771   -0.8717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080   -1.6149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567   -0.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    0.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    2.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    0.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    0.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861   -2.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080   -2.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    1.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    1.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -3.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    3.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    3.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -3.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    3.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    4.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -5.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -5.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548    3.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    5.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548    4.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9688   -1.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3673   -0.6708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3537    0.4115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1597    0.4115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2469   -2.6878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3537    2.0315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1597    2.0315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -2.9974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056   -4.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    2.6015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858    5.0315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -4.4773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -5.6186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -5.7879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8917    3.4115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    5.8415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8917    5.0315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  2  0  0  0  0
  9 30  1  0  0  0  0
 10 11  2  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 34  1  0  0  0  0
 18 22  2  0  0  0  0
 18 35  1  0  0  0  0
 19 24  1  0  0  0  0
 19 36  1  0  0  0  0
 20 25  2  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24789347

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
448

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAAB1AAAHgAIAAAADAzBngQ8gJIIAACqA7R3RACCBAQ1kgAY2CE4dNgIYLLAlRGUIQhggADIyYcYiMCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
phenyl-[4-[(4-phenyltriazol-1-yl)methyl]phenyl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
phenyl-[4-[(4-phenyl-1-triazolyl)methyl]phenyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
phenyl-[4-[(4-phenyltriazol-1-yl)methyl]phenyl]methanone

> <PUBCHEM_IUPAC_NAME>
phenyl-[4-[(4-phenyltriazol-1-yl)methyl]phenyl]methanone

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
phenyl-[4-[(4-phenyltriazol-1-yl)methyl]phenyl]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H17N3O/c26-22(19-9-5-2-6-10-19)20-13-11-17(12-14-20)15-25-16-21(23-24-25)18-7-3-1-4-8-18/h1-14,16H,15H2

> <PUBCHEM_IUPAC_INCHIKEY>
GKHPFGWUHGKRRF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
339.137162174

> <PUBCHEM_MOLECULAR_FORMULA>
C22H17N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
339.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=CN(N=N2)CC3=CC=C(C=C3)C(=O)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=CN(N=N2)CC3=CC=C(C=C3)C(=O)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
47.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.137162174

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  11  8
14  17  8
14  18  8
16  19  8
16  20  8
17  21  8
18  22  8
19  24  8
2  10  8
2  3  8
20  25  8
21  23  8
22  23  8
24  26  8
25  26  8
3  4  8
4  11  8
6  8  8
6  9  8
7  12  8
7  13  8
8  12  8
9  13  8

$$$$