65270239
  -OEChem-05102405372D

 39 40  0     1  0  0  0  0  0999 V2000
    2.9230    0.8026    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7852    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.5411    0.8026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.7536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    2.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131    3.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009    4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.3929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.7602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.7602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.3103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.3103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2505    2.1167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338    2.9094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824    3.9222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991    3.1295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5025    3.9208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3653    4.7868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4993    4.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.9052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.9052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5 10  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65270239

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
246

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzgABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHAQQQAAADADBGwQzEIdIEACkAiJiJACC0AkgAKgJiIA4BIiIaCKAmRGUIAhokAKIiAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H20N4S/c1-2-6-13-16-14(19-17-13)18(10-9-15)11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11,15H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
PQQHZJXNZVXPAO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
276.14086783

> <PUBCHEM_MOLECULAR_FORMULA>
C14H20N4S

> <PUBCHEM_MOLECULAR_WEIGHT>
276.40

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=NSC(=N1)N(CCN)CC2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=NSC(=N1)N(CCN)CC2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
83.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
276.14086783

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  4  8
1  8  8
14  17  8
15  18  8
17  19  8
18  19  8
3  12  8
3  8  8
4  12  8
9  14  8
9  15  8

$$$$