66879762
  -OEChem-04232420162D

 33 34  0     1  0  0  0  0  0999 V2000
    5.3147    0.1149    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215    1.8944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    3.0170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366    0.7730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456   -0.6283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    2.9125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2160    1.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0349    3.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9872    2.4109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1727    1.3805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8176    1.8490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    2.3960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5365    4.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6705    4.2231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5334    3.3571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.1389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.8292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8694    3.5834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9817    2.5155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3  6  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 11  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  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  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
M  END
> <PUBCHEM_COMPOUND_CID>
66879762

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
221

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzgABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHAQQQAAADCjBGwQzEIbIEACkAiJiJAAC0AkgAKkJiIA4AIiIaCKAmRGUIAAokAIIiAcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N1-(3-benzyl-1,2,4-thiadiazol-5-yl)propane-1,2-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N1-[3-(phenylmethyl)-1,2,4-thiadiazol-5-yl]propane-1,2-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-<I>N</I>-(3-benzyl-1,2,4-thiadiazol-5-yl)propane-1,2-diamine

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N1-[3-(phenylmethyl)-1,2,4-thiadiazol-5-yl]propane-1,2-diamine

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16N4S/c1-9(13)8-14-12-15-11(16-17-12)7-10-5-3-2-4-6-10/h2-6,9H,7-8,13H2,1H3,(H,14,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
QLZHVHRAESHVLL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
248.10956770

> <PUBCHEM_MOLECULAR_FORMULA>
C12H16N4S

> <PUBCHEM_MOLECULAR_WEIGHT>
248.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CNC1=NC(=NS1)CC2=CC=CC=C2)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CNC1=NC(=NS1)CC2=CC=CC=C2)N

> <PUBCHEM_CACTVS_TPSA>
92.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
248.10956770

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  11  8
1  5  8
10  13  8
10  14  8
13  15  8
14  16  8
15  17  8
16  17  8
6  3  3
4  11  8
4  12  8
5  12  8

$$$$