67242432
  -OEChem-05102404462D

 47 49  0     0  0  0  0  0  0999 V2000
    9.8222    2.5546    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2513   -2.5546    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9388   -1.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222    0.4853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8106   -0.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6708   -1.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5425   -0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6592   -2.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4027   -1.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5194   -2.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3911   -2.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9373    0.4154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3391    1.1052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3391    1.9346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9373    2.6244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.1001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    2.3299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.4949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.4949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.0450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.0450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.0450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.0450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.5569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.4830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5497    0.0853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1187   -2.3284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9432   -0.7409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5122   -3.1545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 26  1  0  0  0  0
  3 13  2  0  0  0  0
  4 18  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 40  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67242432

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
496

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxQAAAHwQQAAAADAjF2AyywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIIDLglZGEIQhglgDoyYcciACOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-butyl-4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-butyl-4-[(4-fluorophenyl)-oxomethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-butyl-4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-butyl-4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-butyl-4-(4-fluorophenyl)carbonyl-2,3-dihydro-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-butyl-4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21FN2O2S/c1-2-3-10-22-19(24)15-6-9-18-17(13-15)23(11-12-26-18)20(25)14-4-7-16(21)8-5-14/h4-9,13H,2-3,10-12H2,1H3,(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
HITPOMMVTVLUHZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
372.13077725

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21FN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
372.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCNC(=O)C1=CC2=C(C=C1)SCCN2C(=O)C3=CC=C(C=C3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCNC(=O)C1=CC2=C(C=C1)SCCN2C(=O)C3=CC=C(C=C3)F

> <PUBCHEM_CACTVS_TPSA>
74.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.13077725

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
10  14  8
11  12  8
12  15  8
14  15  8
20  22  8
20  23  8
22  24  8
23  25  8
24  26  8
25  26  8
7  10  8
7  11  8

$$$$