66878733
  -OEChem-05062413252D

 45 46  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
    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
    3.7320   -0.8783    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
    4.5981   -0.3783    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
    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
    9.8845    3.8783    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   -1.8783    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
    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
    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
    5.1350   -2.0683    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
    2.3291   -3.6883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.3414    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
    1.6900   -2.4153    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  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 14  1  0  0  0  0
  3 28  1  0  0  0  0
  4  9  2  0  0  0  0
  4 12  1  0  0  0  0
  5 12  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 13  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  2  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66878733

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
290

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHAQQQAAADADBGwQzEIfIEACkAiJiJAAC0AkgAKgJiIA4AIiIaCKAmRGUIAAokAKIiAcQgIAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ethyl-[2-(ethylamino)ethyl]-[3-(2-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)12-14-9-7-6-8-13(14)3/h6-9,17H,4-5,10-12H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZFIAGRDIGNAXIR-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=CC=C2C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNCCN(CC)C1=NC(=NS1)CC2=CC=CC=C2C

> <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
11  15  8
11  16  8
15  18  8
16  20  8
18  21  8
20  21  8
4  12  8
4  9  8
5  12  8

$$$$