66879213
  -OEChem-05142405462D

 36 37  0     1  0  0  0  0  0999 V2000
    5.3147    0.6839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215    2.4635    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.8366    1.3420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456   -0.0592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    3.5861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160    2.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    1.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    3.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337    3.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1727    1.9495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8176    2.4180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.2602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6660    4.1001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0211    3.6316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1353    3.6369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2693    3.7741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1321    2.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8694    4.1525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9817    3.0845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -4.1525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -4.1525    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  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66879213

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
243

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzgABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHAQQQAAADADBGwQzEIdIEACkAiJiJAAC0AkgAKgJiIA4AIiIaCKAmRGUIAAokAIIiAcQgMAOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N'-methyl-N'-[3-(p-tolylmethyl)-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>&apos;-methyl-<I>N</I>&apos;-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine

> <PUBCHEM_IUPAC_NAME>
N'-methyl-N'-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminoethyl-methyl-[3-(4-methylbenzyl)-1,2,4-thiadiazol-5-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18N4S/c1-10-3-5-11(6-4-10)9-12-15-13(18-16-12)17(2)8-7-14/h3-6H,7-9,14H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
DMWKRVYOSHAZTA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
262.12521776

> <PUBCHEM_MOLECULAR_FORMULA>
C13H18N4S

> <PUBCHEM_MOLECULAR_WEIGHT>
262.38

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)CC2=NSC(=N2)N(C)CCN

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)CC2=NSC(=N2)N(C)CCN

> <PUBCHEM_CACTVS_TPSA>
83.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
262.12521776

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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
13  16  8
14  17  8
15  16  8
15  17  8
3  10  8
3  9  8
4  10  8
8  13  8
8  14  8

$$$$