65276858
  -OEChem-05142416162D

 31 32  0     0  0  0  0  0  0999 V2000
    5.4071    1.3026    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7852    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7852    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    1.3026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    2.2536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    3.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    3.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    2.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    4.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963    3.4094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    2.6167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310    3.6295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3477    4.4222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.8929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8308    5.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9648    5.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8277    4.4208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5952    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 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65276858

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
258

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAYBAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHQQQQAAADADBGwwzEIbIEACkAiJiJACC0AkgAKkJiIA4BIiIKCKAmRGEIAhogAIIiAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(2,4-difluorophenyl)methyl]-3-propyl-1,2,4-thiadiazol-5-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2,4-difluorophenyl)methyl]-3-propyl-1,2,4-thiadiazol-5-amine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2,4-difluorophenyl)methyl]-3-propyl-1,2,4-thiadiazol-5-amine

> <PUBCHEM_IUPAC_NAME>
N-[(2,4-difluorophenyl)methyl]-3-propyl-1,2,4-thiadiazol-5-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[2,4-bis(fluoranyl)phenyl]methyl]-3-propyl-1,2,4-thiadiazol-5-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2,4-difluorobenzyl)-(3-propyl-1,2,4-thiadiazol-5-yl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H13F2N3S/c1-2-3-11-16-12(18-17-11)15-7-8-4-5-9(13)6-10(8)14/h4-6H,2-3,7H2,1H3,(H,15,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
LVZYSPZAOBHNOO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
269.07982493

> <PUBCHEM_MOLECULAR_FORMULA>
C12H13F2N3S

> <PUBCHEM_MOLECULAR_WEIGHT>
269.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=NSC(=N1)NCC2=C(C=C(C=C2)F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=NSC(=N1)NCC2=C(C=C(C=C2)F)F

> <PUBCHEM_CACTVS_TPSA>
66

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
269.07982493

> <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  12  8
1  6  8
10  14  8
10  15  8
14  16  8
15  17  8
16  18  8
17  18  8
5  11  8
5  12  8
6  11  8

$$$$