57577724
  -OEChem-04252421002D

 28 29  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
    3.5471    2.2694    0.0000 C   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
    3.7281    3.9920    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   -1.9920    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
    2.0000   -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
    3.1164    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
    4.5656    2.6324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489    3.4251    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
    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
    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  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 20  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 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57577724

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
183

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHAQQQAAADADBGwQzEIbIEACkAiJiJACC0AkgAKkJiKAoBJiIKKKAmRGEIAhokAIIiAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H13N3S/c1-2-8-12-11-13-10(14-15-11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
IGRJIURKZUFBIJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.9

> <PUBCHEM_EXACT_MASS>
219.08301860

> <PUBCHEM_MOLECULAR_FORMULA>
C11H13N3S

> <PUBCHEM_MOLECULAR_WEIGHT>
219.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCNC1=NC(=NS1)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCNC1=NC(=NS1)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
66

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
219.08301860

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

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

$$$$