12725098
  -OEChem-05052422312D

 25 26  0     0  0  0  0  0  0999 V2000
    2.3660    1.0036    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    1.8126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.0526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    0.0526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    2.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349    3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164    3.1722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0331    2.3795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704    1.7478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    3.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4993    4.0368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    3.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1552    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  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12725098

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
171

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHAQQQAAADADBGwQzEIbIEACkAiJiJACC0AkgAKkJiKAoBJiIKKKAmRGEIAhokAIIiAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-ethyl-3-phenyl-1,2,4-thiadiazol-5-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-ethyl-3-phenyl-1,2,4-thiadiazol-5-amine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-ethyl-3-phenyl-1,2,4-thiadiazol-5-amine

> <PUBCHEM_IUPAC_NAME>
N-ethyl-3-phenyl-1,2,4-thiadiazol-5-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-ethyl-3-phenyl-1,2,4-thiadiazol-5-amine

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H11N3S/c1-2-11-10-12-9(13-14-10)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,11,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
OHZGPFLYXAJITG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.3

> <PUBCHEM_EXACT_MASS>
205.06736854

> <PUBCHEM_MOLECULAR_FORMULA>
C10H11N3S

> <PUBCHEM_MOLECULAR_WEIGHT>
205.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC1=NC(=NS1)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC1=NC(=NS1)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
66

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
205.06736854

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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
10  13  8
12  14  8
13  14  8
3  7  8
3  8  8
4  7  8
5  10  8
5  9  8
9  12  8

$$$$