65270291
  -OEChem-05142410062D

 36 37  0     1  0  0  0  0  0999 V2000
    2.9230    1.2071    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3807    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.5411    1.2071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    2.1581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    2.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131    3.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.2981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.9884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.3556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.3556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.0942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.0942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2505    2.5212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338    3.3139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9795    4.1329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1609    4.4471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8467    3.6285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  3 13  1  0  0  0  0
  4  9  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65270291

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
233

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzgABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHAQQQAAADADBGwQzEIdIEACkAiJiJACC0AkgAKgJiIA4BIiIaCKAmRGUIAhokAKIiAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18N4S/c1-2-12-15-13(18-16-12)17(9-8-14)10-11-6-4-3-5-7-11/h3-7H,2,8-10,14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
TTYSIDADGZJJNE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
262.12521776

> <PUBCHEM_MOLECULAR_FORMULA>
C13H18N4S

> <PUBCHEM_MOLECULAR_WEIGHT>
262.38

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=NSC(=N1)N(CCN)CC2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=NSC(=N1)N(CCN)CC2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
83.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
262.12521776

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  5  8
11  15  8
12  16  8
15  17  8
16  17  8
3  10  8
3  13  8
5  13  8
8  11  8
8  12  8

$$$$