52527157
  -OEChem-04192403502D

 53 56  0     1  0  0  0  0  0999 V2000
    8.9841    0.2652    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -2.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7543   -1.7936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    1.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -1.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9841   -1.8041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.2306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5691    1.8184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9511    1.8184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2601    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8940   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202    1.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0902   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0902   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8902   -0.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8902   -1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231    0.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661    1.2060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541    1.2060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    2.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    3.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    3.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536    2.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820    0.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835   -0.3771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367   -0.3771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382    0.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835   -1.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820   -1.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3616   -2.2444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1586   -2.2444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286    0.9197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    1.3178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117    2.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    2.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    1.3178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    0.9197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242   -2.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8212    0.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242    0.8506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9770   -2.4240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5011   -0.3547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0993    0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 18  2  0  0  0  0
  3 26  2  0  0  0  0
  7  4  1  1  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6 22  1  0  0  0  0
  6 26  1  0  0  0  0
  6 51  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  1  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  6  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 21 23  2  0  0  0  0
 21 49  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
 25 26  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
52527157

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
547

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAACxAAAAHgQQAAAADCjF2ASywYPAAAiIAiVSUACCAAAlChAIiB0IZMgIYDLglZGUIQhglgDoyYcciACOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[(3R)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-[[(3R)-3-[(2R,5R)-2,5-dimethyl-1-pyrrolidinyl]-1-piperidinyl]-oxomethyl]-4H-1,4-benzothiazin-3-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[(3<I>R</I>)-3-[(2<I>R</I>,5<I>R</I>)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]-4<I>H</I>-1,4-benzothiazin-3-one

> <PUBCHEM_IUPAC_NAME>
6-[(3R)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[(3R)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]carbonyl-4H-1,4-benzothiazin-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[(3R)-3-[(2R,5R)-2,5-dimethylpyrrolidino]piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H27N3O2S/c1-13-5-6-14(2)23(13)16-4-3-9-22(11-16)20(25)15-7-8-18-17(10-15)21-19(24)12-26-18/h7-8,10,13-14,16H,3-6,9,11-12H2,1-2H3,(H,21,24)/t13-,14-,16-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XJKNQWFRTCYQNE-IIAWOOMASA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
373.18239829

> <PUBCHEM_MOLECULAR_FORMULA>
C20H27N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
373.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC(N1C2CCCN(C2)C(=O)C3=CC4=C(C=C3)SCC(=O)N4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC[C@H](N1[C@@H]2CCCN(C2)C(=O)C3=CC4=C(C=C3)SCC(=O)N4)C

> <PUBCHEM_CACTVS_TPSA>
78

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
373.18239829

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
19  20  8
19  21  8
20  22  8
21  23  8
22  24  8
23  24  8
7  4  5
8  16  5
9  17  6

$$$$