3922884
  -OEChem-05092400402D

 40 42  0     0  0  0  0  0  0999 V2000
    4.5883   -4.7852    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863    0.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    1.3026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -0.2852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    1.3026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543    2.2536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1244    3.7671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5883   -0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5883   -1.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9543    2.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5421    3.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222   -2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -3.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222   -3.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1353    3.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5883   -3.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5366    2.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7231    4.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7176    4.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3762   -0.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777   -0.8929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9912   -0.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4396    2.0444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600    2.2101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9912   -1.9752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1853   -1.9752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    1.9433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    1.1621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    0.7640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9912   -3.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1853   -3.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5187    4.0410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7888    2.3917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4709    5.3516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0821    5.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 12  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 27  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6 11  2  0  0  0  0
  7 22  1  0  0  0  0
  7 24  2  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 20  1  0  0  0  0
 14 22  2  0  0  0  0
 15 18  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 21  2  0  0  0  0
 18 35  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 23  2  0  0  0  0
 20 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3922884

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
416

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oQAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAAB8AAAHwAYAAAADADBmww/kJbIEACqAjN3dACSgCsxAqAf2KE4ZJiIKOLA2ZGEIAh4iQLIyAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[5-[(4-fluorophenyl)methylamino]-3-(3-pyridyl)-1,2,4-triazol-1-yl]propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[5-[(4-fluorophenyl)methylamino]-3-(3-pyridinyl)-1,2,4-triazol-1-yl]-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one

> <PUBCHEM_IUPAC_NAME>
1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[5-[(4-fluorobenzyl)amino]-3-(3-pyridyl)-1,2,4-triazol-1-yl]propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16FN5O/c1-2-15(24)23-17(20-10-12-5-7-14(18)8-6-12)21-16(22-23)13-4-3-9-19-11-13/h3-9,11H,2,10H2,1H3,(H,20,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
HWYXHDNBDAGMIR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
325.13388831

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16FN5O

> <PUBCHEM_MOLECULAR_WEIGHT>
325.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)N1C(=NC(=N1)C2=CN=CC=C2)NCC3=CC=C(C=C3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)N1C(=NC(=N1)C2=CN=CC=C2)NCC3=CC=C(C=C3)F

> <PUBCHEM_CACTVS_TPSA>
72.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
325.13388831

> <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  15  8
10  16  8
14  20  8
14  22  8
15  18  8
16  19  8
18  21  8
19  21  8
20  23  8
23  24  8
3  6  8
3  8  8
5  11  8
5  8  8
6  11  8
7  22  8
7  24  8

$$$$