70363492
  -OEChem-05102417072D

 32 33  0     1  0  0  0  0  0999 V2000
    5.6314    0.7791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9665   -1.2426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    2.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7192    0.8361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9186   -1.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2713   -2.5331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6804   -0.5299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6804    0.4701    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6721    0.4743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6314   -0.8389    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2192   -0.0299    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6721   -0.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9665    1.1828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2192   -0.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405   -1.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7192    0.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5847    1.0827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865    0.1498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1930   -1.2773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5007    0.5225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5290    1.6221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1116   -0.6405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8018   -0.2419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408    1.5252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008    0.7668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1592    0.3268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7898    2.5875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1102   -2.5875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7192    0.2161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3392    0.8361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7192    1.4562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  2  0  0  0  0
 13  3  1  1  0  0  0
  3 28  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  5 15  1  0  0  0  0
  5 29  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  1  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 13 16  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
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  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>
70363492

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
350

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOABAAAAAAAAAAAAAAABYAWAAAAAAAAAABYAAAAAAAAAAHgQACAAADTzlwAaCCAMABggIAAGQGAAAAABAABAAAAGIAAACEBwggCAEQAAGJgCwAABCAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6S)-3-(methoxymethyl)-6-[(1R)-1-oxidanylethyl]-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H15NO5S/c1-4(12)6-8(13)11-7(10(14)15)5(3-16-2)17-9(6)11/h4-7,9,12H,3H2,1-2H3,(H,14,15)/t4-,5?,6+,7?,9?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ILGFYPRHDGCOBW-HEUIXQFLSA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
261.06709375

> <PUBCHEM_MOLECULAR_FORMULA>
C10H15NO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
261.30

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]([C@@H]1C2N(C1=O)C(C(S2)COC)C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
261.06709375

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
8  1  3
10  15  3
11  14  3
13  3  5
9  19  5

$$$$