65268258
  -OEChem-04192423032D

 39 40  0     1  0  0  0  0  0999 V2000
    4.6551    3.1639    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4239    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    1.5761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    3.1639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    4.1149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    4.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    4.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.5316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.5065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.1837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.3413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.6587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -2.4609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -1.3870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0535    4.5595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    5.4255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503    5.2884    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 31  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 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  2  0  0  0  0
 13 33  1  0  0  0  0
 15 17  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65268258

> <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>
AAADceBzgABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHAQQQAAADADBGwQzEIfIEACkAiJiJACC0AkgAKkJiIAYBIiIKCKA2RGEIAhokAKIiAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
FPRCWJUUKCYNNQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
276.14086783

> <PUBCHEM_MOLECULAR_FORMULA>
C14H20N4S

> <PUBCHEM_MOLECULAR_WEIGHT>
276.40

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NSC(=N1)NCCCN(C)CC2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NSC(=N1)NCCCN(C)CC2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
69.3

> <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  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

$$$$