65270346
  -OEChem-05132417402D

 39 40  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
    3.2320    2.1581    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
    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
    4.8198    2.9672    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
    2.8660   -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
    4.2320    2.1581    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
    5.8144    2.8626    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
    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
    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
    5.1843    3.4688    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
    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
    5.7496    2.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4310    2.7978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8792    3.4792    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
    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
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5 11  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 24  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  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>
65270346

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
256

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzgABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHAQQQAAADQDBGwQzEIdIEACkAiJiJACC0AkgAKgJiIA4BIiIaCKAmRGUIAhokAKIiAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
IYLRUDQJERCSDE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
276.14086783

> <PUBCHEM_MOLECULAR_FORMULA>
C14H20N4S

> <PUBCHEM_MOLECULAR_WEIGHT>
276.40

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=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  9  8
10  15  8
10  16  8
15  17  8
16  18  8
17  19  8
18  19  8
3  12  8
3  9  8
4  12  8

$$$$