9550235
  -OEChem-04182405282D

 60 63  0     1  0  0  0  0  0999 V2000
   12.4202    2.5546    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.8494   -2.5546    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.4801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4202    0.4853    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    0.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4087   -0.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    2.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2688   -1.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2573   -2.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1406   -0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1175   -2.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0008   -1.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9892   -2.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -1.0627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.3724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.4949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.4949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.4550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.4550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.4123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.6399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5353    0.4154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9371    1.1052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.1001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7994   -0.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1899   -1.0948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9371    1.9346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5353    2.6244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    2.3299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.4550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.4550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7168   -2.3284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1478    0.0853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.0569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.0170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1103   -3.1545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5413   -0.7409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 22  1  0  0  0  0
  2 32  1  0  0  0  0
  3 15  1  0  0  0  0
  3 26  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 42  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 16 19  2  0  0  0  0
 16 23  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  2  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 30  1  0  0  0  0
 27 54  1  0  0  0  0
 28 31  2  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 32  2  0  0  0  0
 30 59  1  0  0  0  0
 31 32  1  0  0  0  0
 31 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9550235

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
638

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACxQAAAHwQQAAAADCjl2A6yyYPABAiIAiVSWACCAAAlChAIiJ0IZMgIIDLg1ZGMIQhglgDoyYcciACOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 4-[[4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[[4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]-oxomethyl]amino]-1-piperidinecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 4-[[4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 4-[[4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 4-[[4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]carbonylamino]piperidine-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[4-(4-fluorobenzyl)-2,3-dihydro-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H28FN3O3S/c1-2-31-24(30)27-11-9-20(10-12-27)26-23(29)18-5-8-22-21(15-18)28(13-14-32-22)16-17-3-6-19(25)7-4-17/h3-8,15,20H,2,9-14,16H2,1H3,(H,26,29)

> <PUBCHEM_IUPAC_INCHIKEY>
BWDIIPBAILAAOX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
457.18354110

> <PUBCHEM_MOLECULAR_FORMULA>
C24H28FN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
457.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)N1CCC(CC1)NC(=O)C2=CC3=C(C=C2)SCCN3CC4=CC=C(C=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)N1CCC(CC1)NC(=O)C2=CC3=C(C=C2)SCCN3CC4=CC=C(C=C4)F

> <PUBCHEM_CACTVS_TPSA>
87.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
457.18354110

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
16  19  8
16  23  8
17  19  8
17  20  8
20  24  8
23  24  8
25  27  8
25  28  8
27  30  8
28  31  8
30  32  8
31  32  8

$$$$