70438211
  -OEChem-05062410472D

 35 36  0     1  0  0  0  0  0999 V2000
    6.0690    1.4471    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    6.3780    2.3982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040   -0.5746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375    1.5940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088   -1.8651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3561   -1.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1179    0.1381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1179    1.1381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6567    0.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096    1.1422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0690   -0.1709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1096    0.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040    1.8508    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4658    1.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4658    0.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3780   -1.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648    2.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0178   -2.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866    1.9779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366    0.9056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6305   -0.6093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9665    2.2901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8302    0.7243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9673    1.5903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013    1.7275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013   -0.4513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9673   -0.3141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8302    0.5519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2633    2.6545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265    3.4147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662    2.9779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4282   -3.0078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2094   -3.4058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6075   -2.6246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  1  0  0  0  0
  4 32  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  6  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  6  0  0  0
 10 20  1  0  0  0  0
 11 16  1  6  0  0  0
 11 21  1  0  0  0  0
 13 17  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70438211

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
435

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOABAAAAAAAAAAAAAAABYAWAAAAAAAAAABYAAAAAAAAAAHgQACAAADTzlwAaCCAMABgoIAAGQGEBIAABAABAAAAGIAAACEBwggCAFQAAGJgCwAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (2S,5R,6S)-6-(1-hydroxyethyl)-3,3-dimethyl-4,7-dioxo-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,5R,6S)-6-(1-hydroxyethyl)-3,3-dimethyl-4,7-dioxo-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (2<I>S</I>,5<I>R</I>,6<I>S</I>)-6-(1-hydroxyethyl)-3,3-dimethyl-4,7-dioxo-4&lambda;<SUP>4</SUP>-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl (2S,5R,6S)-6-(1-hydroxyethyl)-3,3-dimethyl-4,7-dioxo-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (2S,5R,6S)-6-(1-hydroxyethyl)-3,3-dimethyl-4,7-bis(oxidanylidene)-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,5R,6S)-6-(1-hydroxyethyl)-4,7-diketo-3,3-dimethyl-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H17NO5S/c1-5(13)6-8(14)12-7(10(15)17-4)11(2,3)18(16)9(6)12/h5-7,9,13H,1-4H3/t5?,6-,7-,9+,18?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NHCASRUGLDNGFF-BYWPMHJHSA-N

> <PUBCHEM_XLOGP3_AA>
-0.8

> <PUBCHEM_EXACT_MASS>
275.08274382

> <PUBCHEM_MOLECULAR_FORMULA>
C11H17NO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
275.32

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC([C@@H]1[C@@H]2N(C1=O)[C@H](C(S2=O)(C)C)C(=O)OC)O

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
275.08274382

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
1  9  3
10  13  6
11  16  6
13  4  3
8  19  6

$$$$