60511353
  -OEChem-04192418012D

 43 45  0     1  0  0  0  0  0999 V2000
   10.5629    0.6461    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3166    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225    2.3885    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0719    0.3941    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0709   -2.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3331   -1.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5577    0.6398    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.2049   -0.8885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5629   -1.4232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577   -0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5466    0.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4231   -1.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2796    0.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3786   -1.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    1.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0709   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9972    1.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9369   -0.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8030   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9369    0.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6690   -0.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6690    0.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8030    0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4690    0.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4690   -0.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    0.1955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5455   -0.5755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    1.1381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -1.2495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3767   -1.7754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8721   -0.0741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5896    0.6456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0686   -1.9888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8331   -1.8736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5595    1.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8414    2.0669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8030   -2.0085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4000    0.4215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8030    1.2315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5558   -2.0431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0798    0.0262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6780    0.7160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 24  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  0  0  0  0
  5 16  2  0  0  0  0
  6 25  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 21  1  0  0  0  0
  9 25  1  0  0  0  0
  9 41  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 23  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60511353

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
517

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYBAAAAAAAAAAAAAAAAAAAAAAAA8QAAABYAAAACxAAAAHwQQAAAADAjF2BSwwYPAAAiIAiVSUACCAAAlChAIiB0IZMgIYDLg1ZGUIQhglgDoyYcciACOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]-4H-1,4-benzothiazin-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-[oxo-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methyl]-4H-1,4-benzothiazin-3-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]-4<I>H</I>-1,4-benzothiazin-3-one

> <PUBCHEM_IUPAC_NAME>
6-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]-4H-1,4-benzothiazin-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[[4-[2,2,2-tris(fluoranyl)ethyl]-1,4-diazepan-1-yl]carbonyl]-4H-1,4-benzothiazin-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]-4H-1,4-benzothiazin-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18F3N3O2S/c17-16(18,19)10-21-4-1-5-22(7-6-21)15(24)11-2-3-13-12(8-11)20-14(23)9-25-13/h2-3,8H,1,4-7,9-10H2,(H,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
PLMBAEKPSIVGNF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
373.10718249

> <PUBCHEM_MOLECULAR_FORMULA>
C16H18F3N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
373.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN(C1)C(=O)C2=CC3=C(C=C2)SCC(=O)N3)CC(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN(C1)C(=O)C2=CC3=C(C=C2)SCC(=O)N3)CC(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
78

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
373.10718249

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
18  19  8
18  20  8
19  21  8
20  23  8
21  22  8
22  23  8

$$$$