65276887
  -OEChem-05102411192D

 34 35  0     1  0  0  0  0  0999 V2000
    2.9230    1.3026    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7852    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    1.3026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    2.2536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7852    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -1.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    3.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131    3.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    2.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009    4.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.2517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.8221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2505    2.6167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338    3.4094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824    4.4222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991    3.6295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5025    4.4208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3653    5.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4993    5.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  2  0  0  0  0
  4 14  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 17  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  2  0  0  0  0
 13 29  1  0  0  0  0
 15 18  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  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
M  END
> <PUBCHEM_COMPOUND_CID>
65276887

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
246

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzAQBAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHQQQQAAADCjBGwwzEIbIEACkAiJiJACC0AkgAKkJiIA4BIiIKCKAmRGEIAhokAIIiAcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16FN3S/c1-3-4-12-16-13(18-17-12)15-9(2)10-5-7-11(14)8-6-10/h5-9H,3-4H2,1-2H3,(H,15,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
ATBJHJYFBHFKCN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
265.10489686

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16FN3S

> <PUBCHEM_MOLECULAR_WEIGHT>
265.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=NSC(=N1)NC(C)C2=CC=C(C=C2)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=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  10  8
1  5  8
12  15  8
13  16  8
15  18  8
16  18  8
4  10  8
4  14  8
5  14  8
6  8  3
7  12  8
7  13  8

$$$$