65280850
  -OEChem-05072400352D

 40 41  0     1  0  0  0  0  0999 V2000
    3.7891    1.2594    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    1.2594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    2.2104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8284    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2736    3.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8768    3.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4949    2.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8284    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
    2.8660   -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
    4.5981   -3.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.9110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.2208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7752    3.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6381    4.3300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7721    4.1929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2413    4.1088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3752    3.9716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124    3.1056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1304    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9965    2.0672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8593    2.9332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -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
    5.1350   -3.6384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.6384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -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 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  2 32  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  2  0  0  0  0
  4  8  2  0  0  0  0
  5  8  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
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  2  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65280850

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
271

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzAABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHAQQQAAADijBWwQzEIbIEACkAiJiJACC0AkgAKgJiIA4BIiIKCKA2RGEIAhgkAKIiAcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H21N3S/c1-15(2,3)14-17-13(19-18-14)10-12(16-4)11-8-6-5-7-9-11/h5-9,12,16H,10H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
SGINVGQOTVDZSO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
275.14561886

> <PUBCHEM_MOLECULAR_FORMULA>
C15H21N3S

> <PUBCHEM_MOLECULAR_WEIGHT>
275.4

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

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

> <PUBCHEM_CACTVS_TPSA>
66

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
275.14561886

> <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  12  8
1  4  8
13  14  8
13  15  8
14  17  8
15  18  8
17  19  8
18  19  8
3  12  8
3  8  8
4  8  8
6  7  3

$$$$