53362069
  -OEChem-05221306302D

 48 49  0     1  0  0  0  0  0999 V2000
    8.7523    3.8182    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2602    0.7836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5224    1.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8588    7.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    7.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486    1.8768    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.3942    2.2836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7523    1.7489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6622    2.2836    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5576    3.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5795    3.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0795    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5282    1.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5407    0.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897    0.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2602    1.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1263    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9923    1.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1263    3.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583    3.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9923    3.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6583    3.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6583    2.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927    7.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6297    1.6644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1776    3.2781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6224    3.8947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711    4.0756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0131    3.7382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5779    2.9844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646    2.1592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297    1.3086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267    1.3086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270    0.2847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1603    0.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3942    2.9036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3981    1.1793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7812    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9923    1.1636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5893    3.5936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9923    4.4036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7451    1.1289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2692    3.1983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8674    3.8881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927    6.4196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3957    7.2296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 23  1  0  0  0  0
  2 16  2  0  0  0  0
  3 24  2  0  0  0  0
  4 25  1  0  0  0  0
  4 48  1  0  0  0  0
  5 25  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 37  1  0  0  0  0
  8 20  1  0  0  0  0
  8 24  1  0  0  0  0
  8 44  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  2  0  0  0  0
 19 42  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53362069

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
442

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAACxAAAAHgQQCAAADCjF2AeyyYPAAgiIAiVS2ACCAAAlChAIiJ0IZMgIcDLglZGUIQhglgDoyYcciACOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide;formic acid

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide;formic acid

> <PUBCHEM_IUPAC_NAME>
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide;formic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxidanylidene-4H-1,4-benzothiazine-6-carboxamide;methanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-keto-4H-1,4-benzothiazine-6-carboxamide;formic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H21N3O2S.CH2O2/c1-2-19-7-3-4-12(19)9-17-16(21)11-5-6-14-13(8-11)18-15(20)10-22-14;2-1-3/h5-6,8,12H,2-4,7,9-10H2,1H3,(H,17,21)(H,18,20);1H,(H,2,3)

> <PUBCHEM_IUPAC_INCHIKEY>
LTEADTITZAMZJB-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
365.140927

> <PUBCHEM_MOLECULAR_FORMULA>
C17H23N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
365.44722

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CCCC1CNC(=O)C2=CC3=C(C=C2)SCC(=O)N3.C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1CCCC1CNC(=O)C2=CC3=C(C=C2)SCC(=O)N3.C(=O)O

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.140927

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  18  8
17  19  8
18  20  8
19  22  8
20  21  8
21  22  8
9  13  3

$$$$