65280050
  -OEChem-04262421522D

 37 38  0     1  0  0  0  0  0999 V2000
    3.4600    1.2594    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780    1.2594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    2.2104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.3284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3568    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.8284    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -0.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9446    3.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5478    3.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1658    2.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -0.9110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.2208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4462    3.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3090    4.3300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4430    4.1929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9122    4.1088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0462    3.9716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1833    3.1056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8014    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6674    2.0672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5302    2.9332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.0184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.6384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.4484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  2  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  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
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65280050

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
258

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzAABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHAQQQAAADijBWwQzEIZIEACkAiJiJACC0AkgAKgJiIAwBIiIKCKA2RGEIABgkAKIiAcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H19N3S/c1-14(2,3)13-16-12(18-17-13)9-11(15)10-7-5-4-6-8-10/h4-8,11H,9,15H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
LTYUAEXWSXRQLM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
261.12996879

> <PUBCHEM_MOLECULAR_FORMULA>
C14H19N3S

> <PUBCHEM_MOLECULAR_WEIGHT>
261.39

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1=NSC(=N1)CC(C2=CC=CC=C2)N

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

> <PUBCHEM_CACTVS_TPSA>
80

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
261.12996879

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  12  8
1  3  8
13  14  8
13  15  8
14  16  8
15  17  8
16  18  8
17  18  8
2  12  8
2  6  8
3  6  8
7  4  3

$$$$