65276834
  -OEChem-04232419092D

 34 35  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
    4.8198    3.4672    0.0000 C   0  0  0  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
    4.2320    2.6581    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
    4.4131    4.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    3.3626    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   -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
    2.8660   -3.3807    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
    5.1843    3.9688    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
    4.9795    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
    5.7496    2.7460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4310    3.2978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8792    3.9792    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
    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
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65276834

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
257

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzAQBAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHQQQQAAADSjBGwwzEIbIEACkAiJiJACC0AkgAKkJiIA4BIiIKCKAmRGEIAhokAIIiAcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16FN3S/c1-8(2)12-16-13(18-17-12)15-9(3)10-4-6-11(14)7-5-10/h4-9H,1-3H3,(H,15,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
HFIBMFXESXOSJO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
265.10489686

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16FN3S

> <PUBCHEM_MOLECULAR_WEIGHT>
265.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=NSC(=N1)NC(C)C2=CC=C(C=C2)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=NSC(=N1)NC(C)C2=CC=C(C=C2)F

> <PUBCHEM_CACTVS_TPSA>
66

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
265.10489686

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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
14  16  8
15  17  8
16  18  8
17  18  8
4  10  8
4  11  8
5  10  8
6  9  3
8  14  8
8  15  8

$$$$