69748749
  -OEChem-05112406012D

 33 33  0     1  0  0  0  0  0999 V2000
    4.5981    1.9050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -0.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    0.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  2  0  0  0  0
  3 16  1  0  0  0  0
  3 33  1  0  0  0  0
  4 16  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69748749

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
325

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMABAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgQACAAADQjFwASCCAMAAgiIAAXSWAAAAAAgAhAAAAGIAAgCABAggSAEAAAABgCQAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2S)-5-ethyl-2-isopropyl-3-oxo-1,4-thiazin-4-yl]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(2S)-5-ethyl-3-oxo-2-propan-2-yl-1,4-thiazin-4-yl]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(2<I>S</I>)-5-ethyl-3-oxo-2-propan-2-yl-1,4-thiazin-4-yl]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[(2S)-5-ethyl-3-oxo-2-propan-2-yl-1,4-thiazin-4-yl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(2S)-5-ethyl-3-oxidanylidene-2-propan-2-yl-1,4-thiazin-4-yl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2S)-5-ethyl-2-isopropyl-3-keto-1,4-thiazin-4-yl]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H17NO3S/c1-4-8-6-16-10(7(2)3)11(15)12(8)5-9(13)14/h6-7,10H,4-5H2,1-3H3,(H,13,14)/t10-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NZVQTAUVFKLDDO-JTQLQIEISA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
243.09291458

> <PUBCHEM_MOLECULAR_FORMULA>
C11H17NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
243.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CSC(C(=O)N1CC(=O)O)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CS[C@H](C(=O)N1CC(=O)O)C(C)C

> <PUBCHEM_CACTVS_TPSA>
82.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
243.09291458

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
6  7  6

$$$$