67242434
  -OEChem-04192403232D

 47 49  0     1  0  0  0  0  0999 V2000
    6.9338    1.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979   -3.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075   -1.7741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -0.2775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    0.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7998   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738   -0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -0.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0119   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4104   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8779    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2764    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4538    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0553    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7439    2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1425    2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1810   -1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1810    1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1519    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9119    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2629   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0688   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334    0.3425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 26  1  0  0  0  0
  3 14  2  0  0  0  0
  4 21  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 21  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 15 36  1  0  0  0  0
 16 19  2  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67242434

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
510

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxQAAAHwQQAAAADAjF2AyywYNAAAiIAiVSUACCAAAlChAIiB0IZMgIIDLglZGEIQhghgDoyYcciACOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21FN2O2S/c1-2-3-4-16-12-23(20(25)13-5-8-15(21)9-6-13)17-11-14(19(22)24)7-10-18(17)26-16/h5-11,16H,2-4,12H2,1H3,(H2,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
ALFGYDGHGLBTGW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
372.13077725

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21FN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
372.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1CN(C2=C(S1)C=CC(=C2)C(=O)N)C(=O)C3=CC=C(C=C3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1CN(C2=C(S1)C=CC(=C2)C(=O)N)C(=O)C3=CC=C(C=C3)F

> <PUBCHEM_CACTVS_TPSA>
88.7

> <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>
1

> <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  12  8
11  15  8
12  16  8
15  17  8
16  19  8
17  19  8
20  22  8
20  23  8
22  24  8
23  25  8
24  26  8
25  26  8
7  9  3

$$$$