67247112
  -OEChem-05142408552D

 37 39  0     1  0  0  0  0  0999 V2000
    2.3145    0.0818    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2222   -1.8873    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235    1.6696    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.6235    3.8603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325    0.0818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -0.8692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235    3.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2470    3.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235    0.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235   -0.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2113   -1.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8045   -2.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100   -2.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923   -3.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4033   -3.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9856   -4.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9911   -4.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025    2.1035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0846    1.4990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6134    3.5632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414    2.8094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1624    1.4990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445    2.1035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614    4.4647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0649    4.1293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8056    2.8094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335    3.5632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    4.4189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7253   -2.0249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6420   -1.2322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0089   -3.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -3.6747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3500   -4.8159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   -4.9853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 31  1  0  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67247112

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
307

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzgQBAAAAAAAAAAAAAAAAAAWAAAAAwAAAABYAAAAABwAAAHQQQQAAADADBGwwxEIfIEACkAiJiJAAC0AkgAKgJiIA4AIiIaCKA2RGUIAAokAKIiAcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H17FN4S/c15-12-5-2-1-4-11(12)10-13-17-14(20-18-13)19-8-3-6-16-7-9-19/h1-2,4-5,16H,3,6-10H2

> <PUBCHEM_IUPAC_INCHIKEY>
CVCSMWJHAKBBBR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
292.11579589

> <PUBCHEM_MOLECULAR_FORMULA>
C14H17FN4S

> <PUBCHEM_MOLECULAR_WEIGHT>
292.38

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CNCCN(C1)C2=NC(=NS2)CC3=CC=CC=C3F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CNCCN(C1)C2=NC(=NS2)CC3=CC=CC=C3F

> <PUBCHEM_CACTVS_TPSA>
69.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.11579589

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  12  8
1  6  8
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
5  12  8
5  13  8
6  13  8

$$$$