65280061
  -OEChem-05092420252D

 46 47  0     1  0  0  0  0  0999 V2000
    5.5211    1.2594    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    1.2594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    2.2104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8284    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4179    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0057    3.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6089    3.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2269    2.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.9110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.2208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.3034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.3034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    3.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3701    4.3300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5041    4.1929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9733    4.1088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1073    3.9716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2445    3.1056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8625    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7285    2.0672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5914    2.9332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.1465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.1465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.0184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.6384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.6384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -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 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 25  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  2  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 19  1  0  0  0  0
 16 39  1  0  0  0  0
 17 20  2  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  2  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65280061

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
297

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHAQQQAAADijBWwQzEIbIEACkAiJiJACC0AkgAKgJiIA4BIiIKCKA2RGEIAhgkAKIiAcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1-phenylethyl]-1-propanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-<I>tert</I>-butyl-1,2,4-thiadiazol-5-yl)-1-phenylethyl]propan-1-amine

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1-phenylethyl]propan-1-amine

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H25N3S/c1-5-11-18-14(13-9-7-6-8-10-13)12-15-19-16(20-21-15)17(2,3)4/h6-10,14,18H,5,11-12H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
GUIXEWYIDWHKCO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
303.17691898

> <PUBCHEM_MOLECULAR_FORMULA>
C17H25N3S

> <PUBCHEM_MOLECULAR_WEIGHT>
303.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCNC(CC1=NC(=NS1)C(C)(C)C)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCNC(CC1=NC(=NS1)C(C)(C)C)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
66

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
303.17691898

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  10  8
1  4  8
16  19  8
17  20  8
19  21  8
20  21  8
3  10  8
3  8  8
4  8  8
5  7  3
9  16  8
9  17  8

$$$$