25181243
  -OEChem-04202410102D

 29 31  0     0  0  0  0  0  0999 V2000
    5.5443   -1.1824    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6224    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    1.3776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -0.3776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.3776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -1.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -1.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -1.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    1.0253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -1.7806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.1876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379    1.0253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379   -1.7806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0910   -1.5536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9379   -1.7806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1648   -0.9337    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 14  1  0  0  0  0
  3  9  2  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25181243

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
346

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMQBAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgBQAAAHwQAQAAADAyB2Aoyx4IABACIAiVSUACCCBAlIgAIiBkGbMgMJjLEtZuEMShkxBHI6Ye4yACOAEAAAAAEAAAAgAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-fluoro-2-(4-methoxyphenyl)-1,2-benzothiazol-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-fluoro-2-(4-methoxyphenyl)-1,2-benzothiazol-3-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-fluoro-2-(4-methoxyphenyl)-1,2-benzothiazol-3-one

> <PUBCHEM_IUPAC_NAME>
5-fluoro-2-(4-methoxyphenyl)-1,2-benzothiazol-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-fluoranyl-2-(4-methoxyphenyl)-1,2-benzothiazol-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-fluoro-2-(4-methoxyphenyl)-1,2-benzothiazol-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H10FNO2S/c1-18-11-5-3-10(4-6-11)16-14(17)12-8-9(15)2-7-13(12)19-16/h2-8H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
WBFBUSAZALVWJQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
275.04162790

> <PUBCHEM_MOLECULAR_FORMULA>
C14H10FNO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
275.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)N2C(=O)C3=C(S2)C=CC(=C3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)N2C(=O)C3=C(S2)C=CC(=C3)F

> <PUBCHEM_CACTVS_TPSA>
54.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
275.04162790

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  5  8
1  7  8
10  14  8
11  15  8
12  16  8
13  17  8
14  15  8
16  18  8
17  18  8
5  9  8
6  10  8
6  7  8
6  9  8
7  11  8
8  12  8
8  13  8

$$$$