67245078
  -OEChem-05072419532D

 40 42  0     1  0  0  0  0  0999 V2000
    2.9230    0.1465    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7342    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    3.7342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    0.1465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -0.8046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2342    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    3.2342    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    2.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198   -1.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131   -2.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009   -3.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -2.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942   -4.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118   -3.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5996   -4.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.6516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    2.3419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    3.8169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    3.1266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.3543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.2712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.1973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    3.1973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.0442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    4.2712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338   -1.9603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2505   -1.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6175   -3.2714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542   -2.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9586   -4.7513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952   -3.6100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3474   -4.9206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 27  1  0  0  0  0
  4 12  2  0  0  0  0
  4 13  1  0  0  0  0
  5 13  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  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
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67245078

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
308

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzgABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHAQQQAAADCjBGwQzEIfIEACkAiJiJAAC0AkgAKgJiIA4AIiIaCKAmRGUIAAokAKIiAcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-benzyl-5-(2,5-dimethylpiperazin-1-yl)-1,2,4-thiadiazole

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-benzyl-5-(2,5-dimethylpiperazin-1-yl)-1,2,4-thiadiazole

> <PUBCHEM_IUPAC_NAME>
3-benzyl-5-(2,5-dimethylpiperazin-1-yl)-1,2,4-thiadiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(2,5-dimethylpiperazin-1-yl)-3-(phenylmethyl)-1,2,4-thiadiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-benzyl-5-(2,5-dimethylpiperazino)-1,2,4-thiadiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20N4S/c1-11-10-19(12(2)9-16-11)15-17-14(18-20-15)8-13-6-4-3-5-7-13/h3-7,11-12,16H,8-10H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
MNXFWAQFMGUKND-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
288.14086783

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20N4S

> <PUBCHEM_MOLECULAR_WEIGHT>
288.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CNC(CN1C2=NC(=NS2)CC3=CC=CC=C3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CNC(CN1C2=NC(=NS2)CC3=CC=CC=C3)C

> <PUBCHEM_CACTVS_TPSA>
69.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.14086783

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  12  8
1  5  8
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
4  12  8
4  13  8
5  13  8
6  10  3
7  11  3

$$$$