67245032
  -OEChem-04182405212D

 40 42  0     1  0  0  0  0  0999 V2000
    2.9230    0.6032    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1929   -4.8110    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1910    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    4.1910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    0.6032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -0.3478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6910    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    3.6910    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    2.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198   -1.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131   -2.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009   -2.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -2.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942   -3.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118   -3.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5996   -3.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.3110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.1084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    2.7987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    4.2736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    3.5834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.8110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.7280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.8810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.6541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    3.6541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    4.7280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338   -1.5035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2505   -0.7108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6175   -2.8146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542   -1.6733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9586   -4.2945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952   -3.1533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 28  1  0  0  0  0
  5 13  2  0  0  0  0
  5 14  1  0  0  0  0
  6 14  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  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
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  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 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67245032

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
338

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzgQBAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHQQQQAAADCjBGwwzEIfIEACkAiJiJAAC0AkgAKgJiIA4AIiIaCKAmRGUIAAokAKIiAcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(2,5-dimethylpiperazin-1-yl)-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole

> <PUBCHEM_IUPAC_CAS_NAME>
5-(2,5-dimethyl-1-piperazinyl)-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(2,5-dimethylpiperazin-1-yl)-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole

> <PUBCHEM_IUPAC_NAME>
5-(2,5-dimethylpiperazin-1-yl)-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(2,5-dimethylpiperazin-1-yl)-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H19FN4S/c1-10-9-20(11(2)8-17-10)15-18-14(19-21-15)7-12-3-5-13(16)6-4-12/h3-6,10-11,17H,7-9H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
AMLVFMHRCCFLDZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
306.13144596

> <PUBCHEM_MOLECULAR_FORMULA>
C15H19FN4S

> <PUBCHEM_MOLECULAR_WEIGHT>
306.4

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

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

> <PUBCHEM_CACTVS_TPSA>
69.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
306.13144596

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  13  8
1  6  8
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8
5  13  8
5  14  8
6  14  8
7  11  3
8  12  3

$$$$