66878742
  -OEChem-05072418152D

 33 34  0     1  0  0  0  0  0999 V2000
    5.3147    0.6839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1525    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215    2.4635    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.8366    1.3420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456   -0.0592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    3.5861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160    2.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    1.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    3.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337    3.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1727    1.9495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8176    2.4180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.2602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6660    4.1001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0211    3.6316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1353    3.6369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2693    3.7741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1321    2.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8694    4.1525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9817    3.0845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  2  0  0  0  0
  4 11  1  0  0  0  0
  5 11  2  0  0  0  0
  6 10  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  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  2  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66878742

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
248

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzgQBAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHQQQQAAADADBGwwzEIdIEACkAiJiJAAC0AkgAKgJiIA4AIiIaCKAmRGUIAAokAIIiAcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N'-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N'-methyl-ethane-1,2-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N'-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N'-methylethane-1,2-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>&apos;-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-<I>N</I>&apos;-methylethane-1,2-diamine

> <PUBCHEM_IUPAC_NAME>
N'-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N'-methylethane-1,2-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N'-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N'-methyl-ethane-1,2-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminoethyl-[3-(4-fluorobenzyl)-1,2,4-thiadiazol-5-yl]-methyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H15FN4S/c1-17(7-6-14)12-15-11(16-18-12)8-9-2-4-10(13)5-3-9/h2-5H,6-8,14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
XLKDWEJHRRHLQH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
266.10014583

> <PUBCHEM_MOLECULAR_FORMULA>
C12H15FN4S

> <PUBCHEM_MOLECULAR_WEIGHT>
266.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CCN)C1=NC(=NS1)CC2=CC=C(C=C2)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CCN)C1=NC(=NS1)CC2=CC=C(C=C2)F

> <PUBCHEM_CACTVS_TPSA>
83.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
266.10014583

> <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  5  8
1  9  8
12  14  8
12  15  8
14  16  8
15  17  8
16  18  8
17  18  8
4  11  8
4  9  8
5  11  8

$$$$