62046440
  -OEChem-05102418382D

 36 38  0     0  0  0  0  0  0999 V2000
    9.5024    1.2644    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0104   -1.7703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2726   -0.7945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1444   -0.2703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972    1.2580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5024   -0.8050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2191    0.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3181   -0.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860    1.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3625   -0.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0104   -0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9972    0.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8764   -0.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6085   -0.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7424   -0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6085    0.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8764    0.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7424    1.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4085    0.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4085   -0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8115    0.5442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5291    1.2638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081   -1.3706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7726   -1.2553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9983    1.7563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2595    1.9842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495   -0.6313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162   -1.1571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1479    1.7703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7424   -1.3903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3395    1.0397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7424    1.8497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4952   -1.4249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0193    0.6444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6175    1.3342    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  9  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 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  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>
62046440

> <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>
AAADccBzMABAAAAAAAAAAAAAAAAAAAAAAAA8QAAABYAAAACxAAAAHgQQAAAADAjF2ASwwYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYDrg1ZGUIQhglgDoyYcciACOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(5-oxo-1,4-diazepane-1-carbonyl)-4H-1,4-benzothiazin-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-[oxo-(5-oxo-1,4-diazepan-1-yl)methyl]-4H-1,4-benzothiazin-3-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(5-oxo-1,4-diazepane-1-carbonyl)-4<I>H</I>-1,4-benzothiazin-3-one

> <PUBCHEM_IUPAC_NAME>
6-(5-oxo-1,4-diazepane-1-carbonyl)-4H-1,4-benzothiazin-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[(5-oxidanylidene-1,4-diazepan-1-yl)carbonyl]-4H-1,4-benzothiazin-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(5-keto-1,4-diazepane-1-carbonyl)-4H-1,4-benzothiazin-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H15N3O3S/c18-12-3-5-17(6-4-15-12)14(20)9-1-2-11-10(7-9)16-13(19)8-21-11/h1-2,7H,3-6,8H2,(H,15,18)(H,16,19)

> <PUBCHEM_IUPAC_INCHIKEY>
OMXUKYIPAZORTM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
305.08341252

> <PUBCHEM_MOLECULAR_FORMULA>
C14H15N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
305.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCNC1=O)C(=O)C2=CC3=C(C=C2)SCC(=O)N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCNC1=O)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

$$$$