66878963
  -OEChem-05102403122D

 36 37  0     1  0  0  0  0  0999 V2000
    6.1808    0.0103    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8261    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875    1.7899    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.4833    2.9125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    0.6685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116   -0.7328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820    1.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    0.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4997    2.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8900    3.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0388    1.2760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6836    1.7444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5320    3.4265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8872    2.9580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.2435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.9337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0013    2.9634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1353    3.1005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9981    2.2345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8477    2.4109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.0161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4564    3.5739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1422    4.3925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3236    4.0782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.6361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 29  1  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66878963

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
269

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzgQBAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHQQQQAAADADBGwwzEIfIEACkAiJiJAAC0AkgAKgJiIA4AIiIaCKAmRGUIAAokAIIiAcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H17FN4S/c1-15-6-7-18(2)13-16-12(17-19-13)9-10-4-3-5-11(14)8-10/h3-5,8,15H,6-7,9H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
SASIAXOSOIQLFW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
280.11579589

> <PUBCHEM_MOLECULAR_FORMULA>
C13H17FN4S

> <PUBCHEM_MOLECULAR_WEIGHT>
280.37

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

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

> <PUBCHEM_CACTVS_TPSA>
69.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
280.11579589

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  6  8
1  9  8
13  14  8
13  15  8
14  17  8
15  18  8
17  19  8
18  19  8
5  12  8
5  9  8
6  12  8

$$$$