65277537
  -OEChem-05072423342D

 39 40  0     1  0  0  0  0  0999 V2000
    4.3260    1.2594    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440    1.2594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    2.2104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8284    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6350    2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8106    3.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    3.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0318    2.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3122    3.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1750    4.3300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3090    4.1929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7782    4.1088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9122    3.9716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0493    3.1056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6674    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5334    2.0672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3962    2.9332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.6384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.1465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.1465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.0184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.4484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.6384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.4484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  2 30  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  2  0  0  0  0
  4  8  2  0  0  0  0
  5 13  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65277537

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
273

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzgABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHAQQQAAADijBGwQzEIbIEACkAiJiJACC0AkgAKkJiIAoBIiIaCKAmRGUIAhokAIIiAcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1-phenyl-ethane-1,2-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1-phenylethane-1,2-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-<I>tert</I>-butyl-1,2,4-thiadiazol-5-yl)-1-phenylethane-1,2-diamine

> <PUBCHEM_IUPAC_NAME>
N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1-phenylethane-1,2-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1-phenyl-ethane-1,2-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2-amino-1-phenyl-ethyl)-(3-tert-butyl-1,2,4-thiadiazol-5-yl)amine

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

> <PUBCHEM_IUPAC_INCHIKEY>
XQSANOPXZJMHRO-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>
CC(C)(C)C1=NSC(=N1)NC(CN)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1=NSC(=N1)NC(CN)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
92.1

> <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>
1

> <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  4  8
12  15  8
12  16  8
15  17  8
16  18  8
17  19  8
18  19  8
3  14  8
3  8  8
4  8  8
7  13  3

$$$$