59366727
  -OEChem-04252400362D

 22 23  0     0  0  0  0  0  0999 V2000
    2.3660    1.1573    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    2.8799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    1.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3845    1.5204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4678    2.3131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.1915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9115    3.3815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305    2.9447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59366727

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
159

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHAQQQAAADADBWwQxEIZIEACkAiJiJACC0AkgAKgJiKAwBJiIaKKAmRGUIAhggAKIiAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H9N3S/c10-6-8-11-9(12-13-8)7-4-2-1-3-5-7/h1-5H,6,10H2

> <PUBCHEM_IUPAC_INCHIKEY>
YDPJAEGMUACCFL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
191.05171847

> <PUBCHEM_MOLECULAR_FORMULA>
C9H9N3S

> <PUBCHEM_MOLECULAR_WEIGHT>
191.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=NSC(=N2)CN

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=NSC(=N2)CN

> <PUBCHEM_CACTVS_TPSA>
80

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
191.05171847

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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  3  8
1  7  8
10  12  8
11  13  8
12  13  8
2  6  8
2  7  8
3  6  8
5  10  8
5  9  8
9  11  8

$$$$