68116665
  -OEChem-04252423402D

 28 29  0     1  0  0  0  0  0999 V2000
    6.0690    0.9988    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040   -1.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375    1.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3561   -1.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088   -2.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1179   -0.3102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1179    0.6898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1096    0.6939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0690   -0.6192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6567    0.1898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1096   -0.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040    1.4025    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6567    0.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3780   -1.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648    2.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866    1.5296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366    0.4572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6305   -1.0576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9382    0.7422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9665    1.8418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6567   -0.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2767    0.1898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6567    0.8098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2633    2.2062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265    2.9664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662    2.5296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5477   -2.3679    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 27  1  0  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  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 16  1  6  0  0  0
  8 11  1  0  0  0  0
  8 12  1  1  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  1  0  0  0
  9 18  1  0  0  0  0
 10 13  1  6  0  0  0
 10 19  1  0  0  0  0
 12 15  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
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68116665

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
321

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOABAAAAAAAAAAAAAAABYAWAAAAAAAAAABYAAAAAAAAAAHgQACAAADTzlwAaCCAMAAggIAAGQGAAAAABAABAAAAGIAAACEBwggCAEQAAGJgCwAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H13NO4S/c1-3(11)5-7(12)10-6(9(13)14)4(2)15-8(5)10/h3-6,8,11H,1-2H3,(H,13,14)/t3?,4-,5-,6+,8-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QCLVSOREDKNTLQ-FUNJPMKXSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
231.05652907

> <PUBCHEM_MOLECULAR_FORMULA>
C9H13NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
231.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(N2C(S1)C(C2=O)C(C)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1[C@H](N2[C@H](S1)[C@@H](C2=O)C(C)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
231.05652907

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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  13  6
12  3  3
7  16  6
8  12  5
9  14  5

$$$$