65276856
  -OEChem-05112408272D

 31 32  0     0  0  0  0  0  0999 V2000
    5.4071    1.7071    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3807    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.3807    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    1.7071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    2.6581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    3.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    2.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    4.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158    3.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2581    2.9008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.2019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    4.1285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1692    4.9471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3506    4.6329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    3.9792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992    3.2978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806    2.7460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.1907    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 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  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>
65276856

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
268

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAYBAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHQQQQAAADQDBGwwzEIbIEACkAiJiJACC0AkgAKkJiIA4BIiIKCKAmRGEIAhogAIIiAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H13F2N3S/c1-7(2)11-16-12(18-17-11)15-6-8-3-4-9(13)5-10(8)14/h3-5,7H,6H2,1-2H3,(H,15,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
UKXINSWVGOCLEF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
269.07982493

> <PUBCHEM_MOLECULAR_FORMULA>
C12H13F2N3S

> <PUBCHEM_MOLECULAR_WEIGHT>
269.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=NSC(=N1)NCC2=C(C=C(C=C2)F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=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  13  8
1  6  8
12  14  8
12  15  8
14  16  8
15  17  8
16  18  8
17  18  8
5  13  8
5  8  8
6  8  8

$$$$