65276888
  -OEChem-05112409052D

 31 32  0     1  0  0  0  0  0999 V2000
    2.9230    1.7071    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3807    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    1.7071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    2.6581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3807    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    2.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    3.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131    4.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.6562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2505    3.0212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338    3.8139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9795    4.6329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1609    4.9471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8467    4.1285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  4 11  2  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  2  0  0  0  0
 10 24  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65276888

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
234

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAQBAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHQQQQAAADCjBGwwzEIbIEACkAiJiJACC0AkgAKkJiIA4BIiIKCKAmRGEIAhokAIIiAcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-ethyl-N-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-amine

> <PUBCHEM_IUPAC_CAS_NAME>
3-ethyl-N-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-amine

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-ethyl-<I>N</I>-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-amine

> <PUBCHEM_IUPAC_NAME>
3-ethyl-N-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-ethyl-N-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3-ethyl-1,2,4-thiadiazol-5-yl)-[1-(4-fluorophenyl)ethyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14FN3S/c1-3-11-15-12(17-16-11)14-8(2)9-4-6-10(13)7-5-9/h4-8H,3H2,1-2H3,(H,14,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
JFPSIFHLJGQQHA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
251.08924679

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14FN3S

> <PUBCHEM_MOLECULAR_WEIGHT>
251.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=NSC(=N1)NC(C)C2=CC=C(C=C2)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=NSC(=N1)NC(C)C2=CC=C(C=C2)F

> <PUBCHEM_CACTVS_TPSA>
66

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
251.08924679

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  5  8
10  14  8
13  16  8
14  16  8
4  11  8
4  12  8
5  12  8
6  8  3
7  10  8
7  9  8
9  13  8

$$$$