57712258
  -OEChem-05112411062D

 34 36  0     0  0  0  0  0  0999 V2000
    2.0570   -0.0103    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -0.0103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -0.9614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -1.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471   -2.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -1.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1294   -3.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349   -3.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    2.1851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.4948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.4948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.1851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    3.6601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    2.9698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.9698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.6601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.1974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305   -2.7488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2005   -1.0995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827   -4.0594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1527   -2.4101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156   -4.5619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0816   -4.6990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2188   -3.8330    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 27  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 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  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
  9 25  1  0  0  0  0
  9 26  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 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57712258

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
262

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzgABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHAQQQAAADADBGwQzEIfIEACkAiJiJACC0AkgAKgJiKAoBJiIaKKAmRGUIAhokAKIiAcQgAAOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-piperazin-1-yl-3-(p-tolyl)-1,2,4-thiadiazole

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(4-methylphenyl)-5-piperazin-1-yl-1,2,4-thiadiazole

> <PUBCHEM_IUPAC_NAME>
3-(4-methylphenyl)-5-piperazin-1-yl-1,2,4-thiadiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-methylphenyl)-5-piperazin-1-yl-1,2,4-thiadiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-piperazino-3-(p-tolyl)-1,2,4-thiadiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16N4S/c1-10-2-4-11(5-3-10)12-15-13(18-16-12)17-8-6-14-7-9-17/h2-5,14H,6-9H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
YSWNXLSPRXZHPT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
260.10956770

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16N4S

> <PUBCHEM_MOLECULAR_WEIGHT>
260.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C2=NSC(=N2)N3CCNCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C2=NSC(=N2)N3CCNCC3

> <PUBCHEM_CACTVS_TPSA>
69.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
260.10956770

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  16  8
14  17  8
15  16  8
15  17  8
4  10  8
4  11  8
5  11  8

$$$$