6926661
  -OEChem-04192414342D

 32 34  0     0  0  0  0  0  0999 V2000
    2.0570   -0.3210    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2667    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -0.3210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471   -2.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -1.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349   -3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   -2.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1294   -3.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    3.8037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    3.8037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.6591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.3494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    3.3494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    2.6591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.1841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.8744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.8744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.1841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305   -3.0595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2005   -1.4102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827   -4.3701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1527   -2.7208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4938   -4.2007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  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 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
6926661

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
239

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzgABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHAQQQAAADADBGwQxEIfIEACkAiJiJACC0AkgAKgJiKAoBJiIaKKAmRGUIAhokAKIiAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-phenyl-5-piperazin-4-ium-1-yl-1,2,4-thiadiazole

> <PUBCHEM_IUPAC_CAS_NAME>
3-phenyl-5-(1-piperazin-4-iumyl)-1,2,4-thiadiazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-phenyl-5-piperazin-4-ium-1-yl-1,2,4-thiadiazole

> <PUBCHEM_IUPAC_NAME>
3-phenyl-5-piperazin-4-ium-1-yl-1,2,4-thiadiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-phenyl-5-piperazin-4-ium-1-yl-1,2,4-thiadiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-phenyl-5-piperazin-4-ium-1-yl-1,2,4-thiadiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14N4S/c1-2-4-10(5-3-1)11-14-12(17-15-11)16-8-6-13-7-9-16/h1-5,13H,6-9H2/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
UMFMHSLRNJBGKO-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3>
1.4

> <PUBCHEM_EXACT_MASS>
247.10174267

> <PUBCHEM_MOLECULAR_FORMULA>
C12H15N4S+

> <PUBCHEM_MOLECULAR_WEIGHT>
247.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CC[NH2+]1)C2=NC(=NS2)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CC[NH2+]1)C2=NC(=NS2)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
73.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
247.10174267

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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  10  8
1  5  8
12  13  8
12  14  8
13  15  8
14  16  8
15  17  8
16  17  8
4  10  8
4  11  8
5  11  8

$$$$