65280110
  -OEChem-04192411302D

 34 35  0     1  0  0  0  0  0999 V2000
    5.0780    0.8026    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600    0.8026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    1.7536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2852    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812    2.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    1.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879    3.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0002    4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.3678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.6775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6672    2.9094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7505    2.1167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1019    3.1295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0186    3.9222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.1652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.4752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -4.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017    4.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357    4.7868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986    3.9208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.9052    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 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3  8  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 17  2  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65280110

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
219

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzAABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHAQQQAAADCjBWwQzEIZIEACkAiJiJACC0AkgAKgJiIAwBIiIKCKA2RGEIABgkAKIiAcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-phenyl-2-(3-propyl-1,2,4-thiadiazol-5-yl)ethanamine

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H17N3S/c1-2-6-12-15-13(17-16-12)9-11(14)10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9,14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
WYHXBEBAHFYGME-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
247.11431873

> <PUBCHEM_MOLECULAR_FORMULA>
C13H17N3S

> <PUBCHEM_MOLECULAR_WEIGHT>
247.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=NSC(=N1)CC(C2=CC=CC=C2)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=NSC(=N1)CC(C2=CC=CC=C2)N

> <PUBCHEM_CACTVS_TPSA>
80

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
247.11431873

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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  14  8
13  15  8
14  17  8
15  17  8
5  2  3
3  10  8
3  8  8
4  10  8
7  12  8
7  13  8

$$$$