2777760
  -OEChem-04252403472D

 31 33  0     0  0  0  0  0  0999 V2000
    2.0570   -0.3626    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -0.3626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.3136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471   -3.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -2.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349   -3.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   -2.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1294   -3.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    3.3078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    2.6176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.6176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.3078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305   -3.1010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2005   -1.4517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827   -4.4116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1527   -2.7623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4938   -4.2423    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 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 26  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 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  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 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2777760

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
239

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzgABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHAQQQAAADADBGwQxEIfIEACkAiJiJACC0AkgAKgJiKAoBJiIaKKAmRGUIAhokAKIiAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-phenyl-5-piperazino-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

> <PUBCHEM_IUPAC_INCHIKEY>
UMFMHSLRNJBGKO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.4

> <PUBCHEM_EXACT_MASS>
246.09391764

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14N4S

> <PUBCHEM_MOLECULAR_WEIGHT>
246.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1)C2=NC(=NS2)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1)C2=NC(=NS2)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
69.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
246.09391764

> <PUBCHEM_TOTAL_CHARGE>
0

> <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

$$$$