62897981
  -OEChem-04252414532D

 36 38  0     0  0  0  0  0  0999 V2000
    9.1235    1.4460    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6314   -1.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034   -1.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8936   -0.6128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7654   -0.0887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183    0.5736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1235   -0.6234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402    0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1071    1.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1183    1.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9392   -0.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6314   -0.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9836   -0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4975   -0.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2295   -0.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3635   -0.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2295    0.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4975    0.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3635    1.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0295    0.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0295   -0.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4326    0.7258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1502    1.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194    1.9380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8806    2.1658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1646    2.0579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258    1.6224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292   -1.1889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3937   -1.0737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3635   -1.2087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9605    1.2213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3635    2.0313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1163   -1.2433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6404    0.8260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2386    1.5158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  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 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  0  0  0  0
  7 15  1  0  0  0  0
  7 21  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  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
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62897981

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
457

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAAAAAAAA8QAAABYAAAACxAAAAHgQQAAAADAjF2ASwwYPAAAiIAiVSUACCAAAlChAIiJ2IZMgIYDLg1bGUIQhglgDoyYcciACOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(3-oxo-1,4-diazepane-1-carbonyl)-4H-1,4-benzothiazin-3-one

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(3-oxo-1,4-diazepane-1-carbonyl)-4<I>H</I>-1,4-benzothiazin-3-one

> <PUBCHEM_IUPAC_NAME>
6-(3-oxo-1,4-diazepane-1-carbonyl)-4H-1,4-benzothiazin-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[(3-oxidanylidene-1,4-diazepan-1-yl)carbonyl]-4H-1,4-benzothiazin-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(3-keto-1,4-diazepane-1-carbonyl)-4H-1,4-benzothiazin-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H15N3O3S/c18-12-7-17(5-1-4-15-12)14(20)9-2-3-11-10(6-9)16-13(19)8-21-11/h2-3,6H,1,4-5,7-8H2,(H,15,18)(H,16,19)

> <PUBCHEM_IUPAC_INCHIKEY>
MFUGAKFJOKFZAF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
305.08341252

> <PUBCHEM_MOLECULAR_FORMULA>
C14H15N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
305.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CNC(=O)CN(C1)C(=O)C2=CC3=C(C=C2)SCC(=O)N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CNC(=O)CN(C1)C(=O)C2=CC3=C(C=C2)SCC(=O)N3

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
305.08341252

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
14  16  8
14  18  8
15  16  8
15  17  8
17  19  8
18  19  8

$$$$