70547536
  -OEChem-04192421432D

 34 35  0     1  0  0  0  0  0999 V2000
    6.0690    1.0978    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040   -0.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375    1.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7734   -2.1025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8755   -1.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1179   -0.2112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -0.5202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1179    0.7888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6567    0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096    0.7930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1096   -0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040    1.5015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7599   -1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4658    0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6180    0.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8780   -1.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648    2.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866    1.6286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366    0.5563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9665    1.9408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1703   -1.2796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5683   -2.0609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3496   -1.6628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8302    0.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9673    1.2410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013    1.3782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4471   -0.5828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2140   -0.1577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7889    0.6092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2633    2.3052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265    3.0655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662    2.6286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750   -2.4669    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
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 33  1  0  0  0  0
  4 16  1  0  0  0  0
  4 34  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  1  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  6  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  6  0  0  0
 10 19  1  0  0  0  0
 12 17  1  0  0  0  0
 12 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
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 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>
70547536

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
397

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOABAAAAAAAAAAAAAAABYAWAAAAAAAAAABYAAAAAAAAAAHgQACAAADZzlwAaCCAMAAggIAAGQGAAAAABAABAAAAGIAAACEBwggCAEQAAGJgCwAAAAAAAIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H17NO4S/c1-5(13)6-7(14)12-8(6)17-10(2,3)11(12,4)9(15)16/h5-6,8,13H,1-4H3,(H,15,16)/t5?,6-,8+,11-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LVKJARJWTUSEAB-NUJAMTSISA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
259.08782920

> <PUBCHEM_MOLECULAR_FORMULA>
C11H17NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
259.32

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC([C@@H]1[C@@H]2N(C1=O)[C@@](C(S2)(C)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>
10  12  6
12  3  3
7  13  5
8  18  6

$$$$