61118678
  -OEChem-05042403112D

 33 35  0     0  0  0  0  0  0999 V2000
    4.6660    3.1377    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.8623    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.1377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.8623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    3.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    1.0551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    1.7453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    2.5300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    3.2203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.4830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.7923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.3048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.9705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -1.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.7577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -0.0523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -3.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -3.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61118678

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
368

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIQBAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxQAAAHwQQAAAADAjF2AywwYNAAAiIAiVSUACCAAAlChAIiB0IZMgIIDLglZGEIQhglgDoyYcciACOAAAAQAAAAQAAAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3-amino-4-fluoro-phenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
(3-amino-4-fluorophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3-amino-4-fluorophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone

> <PUBCHEM_IUPAC_NAME>
(3-amino-4-fluorophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3-azanyl-4-fluoranyl-phenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3-amino-4-fluoro-phenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H13FN2OS/c16-11-6-5-10(9-12(11)17)15(19)18-7-8-20-14-4-2-1-3-13(14)18/h1-6,9H,7-8,17H2

> <PUBCHEM_IUPAC_INCHIKEY>
PJDKVVSKWDGBAD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
288.07326238

> <PUBCHEM_MOLECULAR_FORMULA>
C15H13FN2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
288.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CSC2=CC=CC=C2N1C(=O)C3=CC(=C(C=C3)F)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CSC2=CC=CC=C2N1C(=O)C3=CC(=C(C=C3)F)N

> <PUBCHEM_CACTVS_TPSA>
71.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.07326238

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
11  14  8
12  16  8
12  17  8
13  15  8
14  15  8
16  18  8
17  19  8
18  20  8
19  20  8
7  11  8
7  9  8
9  13  8

$$$$