66879438
  -OEChem-04252421392D

 39 40  0     1  0  0  0  0  0999 V2000
    6.1808    0.0103    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875    1.7899    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.4833    2.9125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    0.6685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116   -0.7328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820    1.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    0.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4997    2.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8900    3.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0388    1.2760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6836    1.7444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5320    3.4265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8872    2.9580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.2435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.9337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0013    2.9634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1353    3.1005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9981    2.2345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.0161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8477    2.4109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.6361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4564    3.5739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1422    4.3925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3236    4.0782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.2891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.1361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  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  7  1  0  0  0  0
  3 18  1  0  0  0  0
  3 30  1  0  0  0  0
  4  9  2  0  0  0  0
  4 11  1  0  0  0  0
  5 11  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 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  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
 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>
66879438

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
264

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzgABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHAQQQAAADADBGwQzEIfIEACkAiJiJAAC0AkgAKgJiIA4AIiIaCKAmRGUIAAokAIIiAcQgMAOAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H20N4S/c1-11-5-4-6-12(9-11)10-13-16-14(19-17-13)18(3)8-7-15-2/h4-6,9,15H,7-8,10H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
DWIXDXAAHMMREH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
276.14086783

> <PUBCHEM_MOLECULAR_FORMULA>
C14H20N4S

> <PUBCHEM_MOLECULAR_WEIGHT>
276.40

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

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

> <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  5  8
1  9  8
10  13  8
10  15  8
13  14  8
14  16  8
15  17  8
16  17  8
4  11  8
4  9  8
5  11  8

$$$$