53566123
  -OEChem-05052411442D

 47 50  0     1  0  0  0  0  0999 V2000
    8.3930    2.2644    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9010   -0.7703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1632    0.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.3983    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.0350    0.7297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3930    0.1950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136   -0.6552    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1215    0.3230    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523    1.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045   -2.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9523    1.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0827   -2.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305    1.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772   -1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9010    0.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7670    0.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6331    0.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7670    1.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4991    0.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6331    2.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4991    1.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2991    1.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2991    0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4317   -0.2650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5226    0.1625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.4723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936   -1.1908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507    1.4305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375    0.6054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845   -2.0564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0397   -2.6730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1439    2.5218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3859    2.1843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911   -2.8540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6491   -2.5165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5505    1.7242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9953    2.3408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6420   -1.9104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1938   -1.2290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124   -0.6772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6331   -0.3903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301    2.0397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6331    2.8497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3859   -0.4249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9100    1.6444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5082    2.3342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  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  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 20  1  0  0  0  0
  6 24  1  0  0  0  0
  6 45  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  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 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53566123

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
515

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWLAAAA8QAAAAAAAAACxAAAAHgQQAAAADCjF2ASywYPAAAiIAiVSUACCAAAlChAIiB0IZMgIYDLglZGUIQhglgDoyYcciICOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[2-(1-methylpyrrolidin-2-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzothiazin-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-[[2-(1-methyl-2-pyrrolidinyl)-1-pyrrolidinyl]-oxomethyl]-4H-1,4-benzothiazin-3-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[2-(1-methylpyrrolidin-2-yl)pyrrolidine-1-carbonyl]-4<I>H</I>-1,4-benzothiazin-3-one

> <PUBCHEM_IUPAC_NAME>
6-[2-(1-methylpyrrolidin-2-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzothiazin-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[2-(1-methylpyrrolidin-2-yl)pyrrolidin-1-yl]carbonyl-4H-1,4-benzothiazin-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[2-(1-methylpyrrolidin-2-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzothiazin-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H23N3O2S/c1-20-8-2-4-14(20)15-5-3-9-21(15)18(23)12-6-7-16-13(10-12)19-17(22)11-24-16/h6-7,10,14-15H,2-5,8-9,11H2,1H3,(H,19,22)

> <PUBCHEM_IUPAC_INCHIKEY>
ZDUSHFWMCCCYCS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
345.15109816

> <PUBCHEM_MOLECULAR_FORMULA>
C18H23N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
345.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCCC1C2CCCN2C(=O)C3=CC4=C(C=C3)SCC(=O)N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCCC1C2CCCN2C(=O)C3=CC4=C(C=C3)SCC(=O)N4

> <PUBCHEM_CACTVS_TPSA>
78

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
345.15109816

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8
7  9  3
8  10  3

$$$$