70547578
  -OEChem-04252403462D

 37 38  0     1  0  0  0  0  0999 V2000
    6.0690    1.8187    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040   -0.2030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375    1.9655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088   -1.4936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3561   -0.9583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1179    0.5097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1179    1.5097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1096    1.5138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0690    0.2006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6567    1.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096    0.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040    2.2224    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4658    1.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4658    0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3780   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648    3.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0178   -2.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3487   -3.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866    2.3495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366    1.2771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6305   -0.2378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9665    2.6617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8302    1.0959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9673    1.9619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013    2.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013   -0.0797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9673    0.0575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8302    0.9235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2633    3.0261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265    3.7863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662    3.3495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -2.9332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5653   -2.1535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8880   -2.7729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339   -3.6485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095   -3.6026    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 32  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  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 19  1  6  0  0  0
  8 11  1  0  0  0  0
  8 12  1  1  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  6  0  0  0
  9 21  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 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70547578

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
384

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOABAAAAAAAAAAAAAAABYAWAAAAAAAAAABYAAAAAAAAAAHgQACAAADTzlwAaCCAMABggIAAGQGAAAAABAABAAAAGIAAACEBwggCAHQAAGJgCwAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl (2<I>S</I>,5<I>R</I>,6<I>R</I>)-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H19NO4S/c1-5-17-11(16)8-12(3,4)18-10-7(6(2)14)9(15)13(8)10/h6-8,10,14H,5H2,1-4H3/t6?,7-,8+,10-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OQXUUTTWECVFLY-CXCKYUMJSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
273.10347926

> <PUBCHEM_MOLECULAR_FORMULA>
C12H19NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
273.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1C(SC2N1C(=O)C2C(C)O)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)[C@H]1C(S[C@H]2N1C(=O)[C@H]2C(C)O)(C)C

> <PUBCHEM_CACTVS_TPSA>
92.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
273.10347926

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  19  6
8  12  5
9  15  6

$$$$