65267994
  -OEChem-04252404542D

 31 32  0     0  0  0  0  0  0999 V2000
    2.3660    0.5469    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    1.3559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -0.4042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -0.4042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349    3.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281    3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1294    2.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183    3.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164    2.7154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0331    1.9227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2945    4.2442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4760    4.5584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1617    3.7398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646    2.3573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7460    2.9091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1942    3.5905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704    1.2911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.8020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 26  1  0  0  0  0
  3  9  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  8  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  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 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65267994

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
204

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHAQQQAAADQDBGwQzEIbIEACkAiJiJACC0AkgAKkJiKAoBJiIKKKAmRGEIAhokAIIiAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-methylpropyl)-3-phenyl-1,2,4-thiadiazol-5-amine

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

> <PUBCHEM_IUPAC_NAME>
N-(2-methylpropyl)-3-phenyl-1,2,4-thiadiazol-5-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-methylpropyl)-3-phenyl-1,2,4-thiadiazol-5-amine

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H15N3S/c1-9(2)8-13-12-14-11(15-16-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,13,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
XRAFIUWAYSJYTG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.3

> <PUBCHEM_EXACT_MASS>
233.09866866

> <PUBCHEM_MOLECULAR_FORMULA>
C12H15N3S

> <PUBCHEM_MOLECULAR_WEIGHT>
233.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CNC1=NC(=NS1)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CNC1=NC(=NS1)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
66

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
233.09866866

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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  9  8
11  12  8
11  13  8
12  14  8
13  15  8
14  16  8
15  16  8
3  10  8
3  9  8
4  10  8

$$$$