121582214
  -OEChem-06192423262D

 27 28  0     0  0  0  0  0  0999 V2000
    3.4543   -0.8087    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313   -2.3965    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    1.8649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7634    0.1424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0724   -0.8087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634   -4.3965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    0.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    0.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634   -2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634   -1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973   -2.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1294   -2.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973   -3.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1294   -3.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135    4.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    1.2981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449    0.5054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989    1.9297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6663   -2.5865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -4.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6663   -4.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179    3.6523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657    4.9629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969    4.3317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 16  2  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  2  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121582214

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
317

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoQBAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAAAB4AAAHwQYAAAADADB2gw8gJLIEAiuAjF3VACSgKBxAjAY2KA4ZNgIYOLgkJGUIAhgngDoyIYQAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[5-(3-fluoro-4-pyridyl)-1,3,4-thiadiazol-2-yl]methyl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[5-(3-fluoro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[[5-(3-fluoropyridin-4-yl)-1,3,4-thiadiazol-2-yl]methyl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[[5-(3-fluoropyridin-4-yl)-1,3,4-thiadiazol-2-yl]methyl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[5-(3-fluoranylpyridin-4-yl)-1,3,4-thiadiazol-2-yl]methyl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[[5-(3-fluoro-4-pyridyl)-1,3,4-thiadiazol-2-yl]methyl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H9FN4OS/c1-2-9(17)14-6-10-15-16-11(18-10)7-3-4-13-5-8(7)12/h2-5H,1,6H2,(H,14,17)

> <PUBCHEM_IUPAC_INCHIKEY>
CWMMOESDPOYQAQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
264.04811026

> <PUBCHEM_MOLECULAR_FORMULA>
C11H9FN4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
264.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)NCC1=NN=C(S1)C2=C(C=NC=C2)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)NCC1=NN=C(S1)C2=C(C=NC=C2)F

> <PUBCHEM_CACTVS_TPSA>
96

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
264.04811026

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1  11  8
1  9  8
10  12  8
10  13  8
12  14  8
13  15  8
5  6  8
5  9  8
6  11  8
7  14  8
7  15  8

$$$$
