66878824
  -OEChem-05112400312D

 42 43  0     1  0  0  0  0  0999 V2000
    6.1808   -0.0419    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8783    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875    1.7376    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.4833    2.8602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    0.6162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116   -0.7851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820    1.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    2.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4997    2.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    0.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9064    3.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8900    3.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8845    3.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0388    1.2237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6836    1.6922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5320    3.3742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8872    2.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9857    2.8934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0690    2.1007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8477    2.3587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4728    3.2080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1586    4.0266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3400    3.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9333    4.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2884    3.9238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.2957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9493    3.2617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5011    3.9431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8197    4.4949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.6883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.6883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  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 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 28  1  0  0  0  0
  5 10  2  0  0  0  0
  5 14  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66878824

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
295

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzgQBAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHQQQQAAADADBGwwzEIfIEACkAiJiJAAC0AkgAKgJiIA4AIiIaCKAmRGUIAAokAKIiAcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H21FN4S/c1-3-17-9-10-20(4-2)15-18-14(19-21-15)11-12-7-5-6-8-13(12)16/h5-8,17H,3-4,9-11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
DBVXYIIKOCVMDH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
308.14709602

> <PUBCHEM_MOLECULAR_FORMULA>
C15H21FN4S

> <PUBCHEM_MOLECULAR_WEIGHT>
308.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNCCN(CC)C1=NC(=NS1)CC2=CC=CC=C2F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNCCN(CC)C1=NC(=NS1)CC2=CC=CC=C2F

> <PUBCHEM_CACTVS_TPSA>
69.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.14709602

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  10  8
1  6  8
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
20  21  8
5  10  8
5  14  8
6  14  8

$$$$