56623402
  -OEChem-05102423502D

 34 35  0     1  0  0  0  0  0999 V2000
    5.2642    1.5805    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992    1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992   -0.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9687   -1.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0677   -0.7299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3131    0.2715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2642   -0.0375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8520    0.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3131    1.2715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9552   -0.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048    1.2757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3048    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6610    1.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6610    0.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732   -0.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9770   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631   -1.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1819    2.1113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5743   -1.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318    1.0390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0254    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1626    1.7237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2966    1.8609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2966   -0.3179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1626   -0.1807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0254    0.6853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8481   -0.5900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706   -1.3254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1059   -1.8029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5566   -2.0956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -2.5732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7695   -1.8378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4703   -1.9842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
 11  2  1  6  0  0  0
  2 33  1  0  0  0  0
  3 12  2  0  0  0  0
  4 15  1  0  0  0  0
  4 34  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  6  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  6  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56623402

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
395

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOABAAAAAAAAAAAAAAABYAWAAAAAAAAAABYAAAAAAAAAAHgQACAAADZzlwAaCCAMAAggIAAGQGAIAAABAABAAAAHIAAACEBogACAEQAAEBgCwAAAAAAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,5R,6S)-6-hydroxy-2-isopropyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,5R,6S)-6-hydroxy-3,3-dimethyl-7-oxo-2-propan-2-yl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,5<I>R</I>,6<I>S</I>)-6-hydroxy-3,3-dimethyl-7-oxo-2-propan-2-yl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,5R,6S)-6-hydroxy-3,3-dimethyl-7-oxo-2-propan-2-yl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,5R,6S)-3,3-dimethyl-6-oxidanyl-7-oxidanylidene-2-propan-2-yl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,5R,6S)-6-hydroxy-2-isopropyl-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H17NO4S/c1-5(2)11(9(15)16)10(3,4)17-8-6(13)7(14)12(8)11/h5-6,8,13H,1-4H3,(H,15,16)/t6-,8+,11-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UTUCBKXJCVLBHG-QXHCQDJKSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
259.08782920

> <PUBCHEM_MOLECULAR_FORMULA>
C11H17NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
259.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1(C(SC2N1C(=O)C2O)(C)C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[C@@]1(C(S[C@H]2N1C(=O)[C@@H]2O)(C)C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
259.08782920

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
11  2  6
7  15  6
9  18  6

$$$$