22219640
  -OEChem-05181313482D

 34 36  0     0  0  0  0  0  0999 V2000
    3.2320    0.8051    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    1.6141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9954    3.2322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -0.1460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230   -0.1460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    1.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131    2.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021    2.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009    3.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    0.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6435    0.9136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3716    1.2378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824    2.9736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991    2.1810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8328    1.8726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9162    2.6653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1718    3.9327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4436    3.6085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3598    3.7337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.5437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.1968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.2707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.3537    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  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22219640

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
270

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzgABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHAQQQAAADADBGwQzEIfIEACkAiJiJACC0AkgAKgJiKAoBJiIaKKAmRGUIAhokAKIiAcQgIAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
QEGTYMGERWEQLV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
260.109568

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16N4S

> <PUBCHEM_MOLECULAR_WEIGHT>
260.35794

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1C2=NSC(=N2)N3CCNCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1C2=NSC(=N2)N3CCNCC3

> <PUBCHEM_CACTVS_TPSA>
69.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
260.109568

> <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  15  8
14  17  8
15  18  8
17  18  8
4  10  8
4  11  8
5  11  8

$$$$