66878822
  -OEChem-05112403272D

 45 46  0     1  0  0  0  0  0999 V2000
    5.3147    0.4581    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215    2.2376    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.6172    3.3602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366    1.1162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456   -0.2851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    3.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337    3.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    1.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0404    3.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0240    4.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0185    4.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8783    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
    2.8660   -3.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1727    1.7237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8176    2.1922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6660    3.8742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0211    3.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1197    3.3934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2030    2.6007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9817    2.8587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.2043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6068    3.7080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2926    4.5266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4740    4.2124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0672    4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4224    4.4238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0833    3.7617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6351    4.4431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9537    4.9949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.1883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -4.3783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.9983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -4.3783    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  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4  9  2  0  0  0  0
  4 13  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66878822

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
282

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHAQQQAAADADBGwQzEIfIEACkAiJiJAAC0AkgAKgJiIA4AIiIaCKAmRGUIAAokAKIiAcQgMAOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H24N4S/c1-4-17-10-11-20(5-2)16-18-15(19-21-16)12-14-8-6-13(3)7-9-14/h6-9,17H,4-5,10-12H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
YCFFSUHJVUUFSS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
304.17216796

> <PUBCHEM_MOLECULAR_FORMULA>
C16H24N4S

> <PUBCHEM_MOLECULAR_WEIGHT>
304.5

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

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

> <PUBCHEM_CACTVS_TPSA>
69.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.17216796

> <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  5  8
1  9  8
14  16  8
14  17  8
16  19  8
17  20  8
18  19  8
18  20  8
4  13  8
4  9  8
5  13  8

$$$$