66879034
  -OEChem-04242419322D

 48 49  0     1  0  0  0  0  0999 V2000
    5.3147   -1.0986    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215    0.6809    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.4526    3.2125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366   -0.4405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456   -1.8418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160    0.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337    1.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0404    2.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8594    4.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    1.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8038   -0.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147   -0.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716    4.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8539    4.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8516    1.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1197    1.8366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2030    1.0439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    2.0568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4711    2.8495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2238    3.6244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8360    3.1477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1891    1.4468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8749    2.2654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    1.9512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3022   -0.3880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1682   -0.5252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3054    0.3409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7732    5.2995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9072    5.4366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7700    4.5706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9187    3.6140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4705    4.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7891    4.8472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.3524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.1251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.7451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.7451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  0  0  0  0
  4 12  2  0  0  0  0
  4 15  1  0  0  0  0
  5 15  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 28  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
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 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  2  0  0  0  0
 19 45  1  0  0  0  0
 20 22  2  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66879034

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
305

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHAQQQAAADCjBGwQzEIfIEACkAiJiJAAC0AkgAKgJiIA4AIiIaCKAmRGUIAAokAKIiAcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3-benzyl-1,2,4-thiadiazol-5-yl)-isopropyl-[2-(isopropylamino)ethyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H26N4S/c1-13(2)18-10-11-21(14(3)4)17-19-16(20-22-17)12-15-8-6-5-7-9-15/h5-9,13-14,18H,10-12H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
ITZHBQSEPIMOGR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
318.18781802

> <PUBCHEM_MOLECULAR_FORMULA>
C17H26N4S

> <PUBCHEM_MOLECULAR_WEIGHT>
318.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)NCCN(C1=NC(=NS1)CC2=CC=CC=C2)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)NCCN(C1=NC(=NS1)CC2=CC=CC=C2)C(C)C

> <PUBCHEM_CACTVS_TPSA>
69.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.18781802

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  12  8
1  5  8
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8
4  12  8
4  15  8
5  15  8

$$$$