65271313
  -OEChem-04262419332D

 42 43  0     1  0  0  0  0  0999 V2000
    4.6551    2.7071    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8807    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    1.1193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    2.7071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    3.6581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    3.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    4.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1452    5.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.2981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.9884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.9633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.2730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.7981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.2019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.5116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -2.9176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -1.8438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.0007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9826    4.0212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0659    4.8139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7116    5.6329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8930    5.9471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5788    5.1285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  3 32  1  0  0  0  0
  4 14  2  0  0  0  0
  4 18  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 29  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 33  1  0  0  0  0
 13 16  2  0  0  0  0
 13 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65271313

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
258

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzgABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHAQQQAAADADBGwQzEIfIEACkAiJiJACC0AkgAKkJiIA4BIiIKCKA2RGEIAhokAKIiAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzyl-[3-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]propyl]-methyl-amine

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

> <PUBCHEM_IUPAC_INCHIKEY>
UCDBACALVQBXRH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
290.15651789

> <PUBCHEM_MOLECULAR_FORMULA>
C15H22N4S

> <PUBCHEM_MOLECULAR_WEIGHT>
290.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=NSC(=N1)NCCCN(C)CC2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=NSC(=N1)NCCCN(C)CC2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
69.3

> <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  14  8
1  5  8
10  12  8
10  13  8
12  15  8
13  16  8
15  17  8
16  17  8
4  14  8
4  18  8
5  18  8

$$$$