65279943
  -OEChem-05122405262D

 40 41  0     1  0  0  0  0  0999 V2000
    4.6551    1.2071    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    1.2071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    2.1581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8807    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    2.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1452    3.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5464    2.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.9633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.2730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.3556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.3556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    3.4688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7116    4.1329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8930    4.4471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5788    3.6285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4816    2.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1630    2.7978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6112    3.4792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.1562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.9176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 23  1  0  0  0  0
  3  8  2  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 26  1  0  0  0  0
 12 17  1  0  0  0  0
 12 27  1  0  0  0  0
 13 18  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  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>
65279943

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
254

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzAABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHAQQQAAADSjBWwQzEIbIEACkAiJiJACC0AkgAKgJiIA4BIiIKCKA2RGEIAhgkAKIiAcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-ethyl-2-(3-isopropyl-1,2,4-thiadiazol-5-yl)-1-phenyl-ethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
N-ethyl-1-phenyl-2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)ethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-ethyl-1-phenyl-2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)ethanamine

> <PUBCHEM_IUPAC_NAME>
N-ethyl-1-phenyl-2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)ethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-ethyl-1-phenyl-2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)ethanamine

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
DNFIKBRGYULHDK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
275.14561886

> <PUBCHEM_MOLECULAR_FORMULA>
C15H21N3S

> <PUBCHEM_MOLECULAR_WEIGHT>
275.4

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

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

> <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  4  8
1  8  8
12  17  8
13  18  8
17  19  8
18  19  8
3  11  8
3  8  8
4  11  8
5  6  3
7  12  8
7  13  8

$$$$