70021580
  -OEChem-05042407352D

 34 35  0     1  0  0  0  0  0999 V2000
    6.0690    0.9121    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375    1.0590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088   -2.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3561   -1.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1179   -0.3969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1179    0.6031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1096    0.6073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0690   -0.7059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6567    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096   -0.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040    1.3158    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4658    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4658   -0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3780   -1.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648    2.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591    2.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866    1.4429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366    0.3706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6305   -1.1443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9665    1.7551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8302    0.1893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9673    1.0553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013    1.1925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013   -0.9863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9673   -0.8491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8302    0.0169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261    2.0180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0214    2.7884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984    3.4273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216    3.4291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198    2.5523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9004   -2.9898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 30  1  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 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  6  0  0  0
  8 11  1  0  0  0  0
  8 12  1  1  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  6  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70021580

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
371

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOABAAAAAAAAAAAAAAABYAWAAAAAAAAAABYAAAAAAAAAAHgQACAAADTzlwAaCCAMAAggIAAGQGAAAAABAABAAAAGIAAACEB4ggCAEQAAGJgCwAAAYAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H17NO4S/c1-4-5(13)6-8(14)12-7(10(15)16)11(2,3)17-9(6)12/h5-7,9,13H,4H2,1-3H3,(H,15,16)/t5?,6-,7+,9-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PUCBERLJDFCKPP-YVPPNDTHSA-N

> <PUBCHEM_XLOGP3>
1.9

> <PUBCHEM_EXACT_MASS>
259.08782920

> <PUBCHEM_MOLECULAR_FORMULA>
C11H17NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
259.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C1C2N(C1=O)C(C(S2)(C)C)C(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC([C@H]1[C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)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>
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  3  3
7  18  6
8  12  5
9  15  6

$$$$