56642830
  -OEChem-05052415342D

 39 40  0     0  0  0  0  0  0999 V2000
    4.9646    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    6.6200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    9.6200    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    4.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    5.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    6.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    6.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    9.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6002    7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972   10.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    3.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9646    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 39  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 29  1  0  0  0  0
  6 17  2  0  0  0  0
  7 17  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 31  1  0  0  0  0
 19 22  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56642830

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
478

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IQBAEAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAAABQAAAHwQYAAAADAzF2A6zBoJiBAigAjRjZACSCABgIgAYiAAmDJgMJqKEsRuAMCBkwBEIqAeQ0AAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-1-(4-fluorophenyl)-N-[5-(4-methoxyphenyl)-4H-1,3,4-thiadiazin-2-yl]methanimine;hydrobromide

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-1-(4-fluorophenyl)-N-[5-(4-methoxyphenyl)-4H-1,3,4-thiadiazin-2-yl]methanimine;hydrobromide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-1-(4-fluorophenyl)-<I>N</I>-[5-(4-methoxyphenyl)-4<I>H</I>-1,3,4-thiadiazin-2-yl]methanimine;hydrobromide

> <PUBCHEM_IUPAC_NAME>
(E)-1-(4-fluorophenyl)-N-[5-(4-methoxyphenyl)-4H-1,3,4-thiadiazin-2-yl]methanimine;hydrobromide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-1-(4-fluorophenyl)-N-[5-(4-methoxyphenyl)-4H-1,3,4-thiadiazin-2-yl]methanimine;hydrobromide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-(4-fluorobenzylidene)-[5-(4-methoxyphenyl)-4H-1,3,4-thiadiazin-2-yl]amine;hydrobromide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H14FN3OS.BrH/c1-22-15-8-4-13(5-9-15)16-11-23-17(21-20-16)19-10-12-2-6-14(18)7-3-12;/h2-11,20H,1H3;1H/b19-10+;

> <PUBCHEM_IUPAC_INCHIKEY>
DFBVSQDCDICOOO-ZIOFAICLSA-N

> <PUBCHEM_EXACT_MASS>
407.01032

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15BrFN3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
408.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=CSC(=NN2)N=CC3=CC=C(C=C3)F.Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=CSC(=NN2)/N=C/C3=CC=C(C=C3)F.Br

> <PUBCHEM_CACTVS_TPSA>
71.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.01032

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  14  8
12  13  8
12  14  8
16  18  8
16  19  8
18  21  8
19  22  8
21  23  8
22  23  8
8  10  8
8  11  8

$$$$