56301420
  -OEChem-04252416392D

 52 55  0     1  0  0  0  0  0999 V2000
    9.8222    2.0152    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923   -0.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222   -0.0541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0194    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566    2.3205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130    1.5314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    1.5314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1075    2.3205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969    3.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256    3.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385    3.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672    3.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.9118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.6006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150   -0.6740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3391    1.3953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9373    2.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 28  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  2  0  0  0  0
  4 29  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 41  1  0  0  0  0
  7 21  1  0  0  0  0
  7 29  1  0  0  0  0
  7 50  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 24  1  0  0  0  0
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 19 25  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  2  0  0  0  0
 22 26  2  0  0  0  0
 22 45  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 46  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56301420

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
616

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAACxQAAAHgQQAAAADCjF2ASwwYPAAAiIAiVSUACCAAAlChAIiJ2IZMgIYDLglbGUIQhglgDoyYcciICOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1-benzyl-2-oxo-2-pyrrolidin-1-yl-ethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-oxo-N-[1-oxo-3-phenyl-1-(1-pyrrolidinyl)propan-2-yl]-4H-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-oxo-<I>N</I>-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-4<I>H</I>-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_NAME>
3-oxo-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-4H-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-oxidanylidene-N-(1-oxidanylidene-3-phenyl-1-pyrrolidin-1-yl-propan-2-yl)-4H-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(1-benzyl-2-keto-2-pyrrolidino-ethyl)-3-keto-4H-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23N3O3S/c26-20-14-29-19-9-8-16(13-17(19)23-20)21(27)24-18(12-15-6-2-1-3-7-15)22(28)25-10-4-5-11-25/h1-3,6-9,13,18H,4-5,10-12,14H2,(H,23,26)(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
ABGQFKYQYDRGSE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
409.14601278

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
409.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(C1)C(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC4=C(C=C3)SCC(=O)N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(C1)C(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC4=C(C=C3)SCC(=O)N4

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.14601278

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  3
15  18  8
15  19  8
17  20  8
17  22  8
18  24  8
19  25  8
20  21  8
21  23  8
22  26  8
23  26  8
24  27  8
25  27  8

$$$$