22416276
  -OEChem-04242420392D

 25 27  0     0  0  0  0  0  0999 V2000
    4.6783   -1.1824    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.3776    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.3776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.3776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.7806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    1.0253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -1.7806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    1.0253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22416276

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
304

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIQBAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgBQAAAHwQAQAAADAiB2AgwwYIAAACIAiVSUACCABAlAgAIiBkAZMgIIDLAlZGEIQhghADIyYcYiACOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-fluorophenyl)-1,2-benzothiazol-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-fluorophenyl)-1,2-benzothiazol-3-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-fluorophenyl)-1,2-benzothiazol-3-one

> <PUBCHEM_IUPAC_NAME>
2-(4-fluorophenyl)-1,2-benzothiazol-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-fluorophenyl)-1,2-benzothiazol-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-fluorophenyl)-1,2-benzothiazol-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H8FNOS/c14-9-5-7-10(8-6-9)15-13(16)11-3-1-2-4-12(11)17-15/h1-8H

> <PUBCHEM_IUPAC_INCHIKEY>
LFFVVGVBSRSFRK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
245.03106321

> <PUBCHEM_MOLECULAR_FORMULA>
C13H8FNOS

> <PUBCHEM_MOLECULAR_WEIGHT>
245.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=O)N(S2)C3=CC=C(C=C3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)N(S2)C3=CC=C(C=C3)F

> <PUBCHEM_CACTVS_TPSA>
45.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
245.03106321

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

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

$$$$