70578601
  -OEChem-04262400372D

 31 32  0     1  0  0  0  0  0999 V2000
    4.1203    2.2985    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.0775    1.6034    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4126   -0.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    2.1676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7174   -1.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3647   -1.1736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1265    0.2944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1265    1.2944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1182    1.2985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0775   -0.0147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6653    0.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    0.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182    1.3006    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4744    1.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4744    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866   -0.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164    0.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9953    2.1342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6392   -0.4531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293    1.8369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8388    0.8806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9760    1.7466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1099    1.8837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1099   -0.2950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9760   -0.1578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8388    0.7082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801    0.7467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053   -0.1007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527    0.1245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9090   -2.2985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  5 16  1  0  0  0  0
  5 31  1  0  0  0  0
  6 16  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  6  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  6  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 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
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70578601

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
402

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOABAEAAAAAAAAAAAAABYAWAAAAAAAAAABYAAAAAAAAAAHgRACAABjDzlwAaCCAMAAggIAAGQGAAAAABAABAAAAGIACAiEBwggCAEQAAGJgCwAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14BrNO4S/c1-4(13)10(11)7(16)12-5(6(14)15)9(2,3)17-8(10)12/h4-5,8,13H,1-3H3,(H,14,15)/t4?,5-,8+,10-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QCYNTSDGSFNMPB-GGRIWUMRSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
322.98269

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14BrNO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
324.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1(C2N(C1=O)C(C(S2)(C)C)C(=O)O)Br)O

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

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
322.98269

> <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>
9  1  6
10  16  6
13  4  3
8  18  6

$$$$