65270292
  -OEChem-05102421242D

 42 43  0     1  0  0  0  0  0999 V2000
    2.9230    1.2594    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3284    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.5411    1.2594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    2.2104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4076    3.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0108    3.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288    2.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9092    3.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7720    4.3300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060    4.1929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3752    4.1088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092    3.9716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    3.1056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2644    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1304    2.0672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933    2.9332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.2458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.9361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.3034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.3034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.1465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.1465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.6384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  2  0  0  0  0
  5 15  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65270292

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
286

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzgABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHAQQQAAADgDBGwQzEIdIEACkAiJiJACC0AkgAKgJiIAoBIiIaCKAmRGUIAhokAKIiAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N'-benzyl-N'-(3-tert-butyl-1,2,4-thiadiazol-5-yl)ethane-1,2-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N'-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N'-(phenylmethyl)ethane-1,2-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>&apos;-benzyl-<I>N</I>&apos;-(3-<I>tert</I>-butyl-1,2,4-thiadiazol-5-yl)ethane-1,2-diamine

> <PUBCHEM_IUPAC_NAME>
N'-benzyl-N'-(3-tert-butyl-1,2,4-thiadiazol-5-yl)ethane-1,2-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N'-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N'-(phenylmethyl)ethane-1,2-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminoethyl-benzyl-(3-tert-butyl-1,2,4-thiadiazol-5-yl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H22N4S/c1-15(2,3)13-17-14(20-18-13)19(10-9-16)11-12-7-5-4-6-8-12/h4-8H,9-11,16H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
KNERQCINDVUYPE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
290.15651789

> <PUBCHEM_MOLECULAR_FORMULA>
C15H22N4S

> <PUBCHEM_MOLECULAR_WEIGHT>
290.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1=NSC(=N1)N(CCN)CC2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1=NSC(=N1)N(CCN)CC2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
83.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.15651789

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  13  8
1  4  8
14  16  8
14  17  8
16  18  8
17  19  8
18  20  8
19  20  8
3  13  8
3  7  8
4  7  8

$$$$