68442379
  -OEChem-05052415352D

 38 40  0     0  0  0  0  0  0999 V2000
    8.6793    0.3047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6793   -1.3047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2629   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2629   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7629    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7629   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2629   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7629    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7629   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2629   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4529    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4529   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0729    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0729   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2629   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8829   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2629    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68442379

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
395

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IQBAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHwQAAAAADAyh3gIyx7IIFAikAyRiRACD+KBhKjhImDw2bJgMJqLksZuGOCjkwBHo6AewwAAOQEAABAAAAQCAgAAIAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[(E)-2-fluorobut-2-enoxy]-2-(p-tolyl)-1,3-benzothiazole

> <PUBCHEM_IUPAC_CAS_NAME>
6-[(E)-2-fluorobut-2-enoxy]-2-(4-methylphenyl)-1,3-benzothiazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[(<I>E</I>)-2-fluorobut-2-enoxy]-2-(4-methylphenyl)-1,3-benzothiazole

> <PUBCHEM_IUPAC_NAME>
6-[(E)-2-fluorobut-2-enoxy]-2-(4-methylphenyl)-1,3-benzothiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[(E)-2-fluoranylbut-2-enoxy]-2-(4-methylphenyl)-1,3-benzothiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[(E)-2-fluorobut-2-enoxy]-2-(p-tolyl)-1,3-benzothiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16FNOS/c1-3-14(19)11-21-15-8-9-16-17(10-15)22-18(20-16)13-6-4-12(2)5-7-13/h3-10H,11H2,1-2H3/b14-3+

> <PUBCHEM_IUPAC_INCHIKEY>
VOIPTXNGADYMFK-LZWSPWQCSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
313.09366347

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16FNOS

> <PUBCHEM_MOLECULAR_WEIGHT>
313.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=C(COC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)C)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C(\COC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)C)/F

> <PUBCHEM_CACTVS_TPSA>
50.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
313.09366347

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  5  8
1  7  8
10  12  8
11  12  8
13  16  8
14  17  8
15  16  8
15  17  8
4  6  8
4  7  8
5  6  8
5  9  8
6  11  8
8  13  8
8  14  8
9  10  8

$$$$