70484606
  -OEChem-05012417382D

 31 32  0     1  0  0  0  0  0999 V2000
    4.6650    1.7824    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3695   -1.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3778   -0.9946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5639   -1.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7139    0.4734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6650    0.1644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2528    0.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7139    1.4734    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7056    1.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4740   -0.4234    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7056    0.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618    1.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618    0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560   -0.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    2.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7074    2.0975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856    1.4784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076   -0.6756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4262    1.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5634    1.9256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    2.0627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974   -0.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5634    0.0212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4262    0.8872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -1.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0851   -0.5929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5334    0.0885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8711   -1.7824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862   -1.5843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 30  1  0  0  0  0
  3 12  2  0  0  0  0
  4 15  1  0  0  0  0
  4 31  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 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  6  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  6  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 16  1  0  0  0  0
 11 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
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70484606

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
370

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOABAAAAAAAAAAAAAAABYAWAAAAAAAAAABYAAAAAAAAAAHgQACAAADJzlwAaCCAMAAggIAAGQGAAAAABAABAAAAGIAAACEB4gACAEQAAFJgCwAAAAAAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H15NO4S/c1-5(12)10(8(14)15)9(2,3)16-7-4-6(13)11(7)10/h5,7,12H,4H2,1-3H3,(H,14,15)/t5?,7-,10+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HRQOWLBKFSJQOK-COBMGJOQSA-N

> <PUBCHEM_XLOGP3_AA>
-0.2

> <PUBCHEM_EXACT_MASS>
245.07217913

> <PUBCHEM_MOLECULAR_FORMULA>
C10H15NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
245.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1(C(SC2N1C(=O)C2)(C)C)C(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC([C@@]1(C(S[C@H]2N1C(=O)C2)(C)C)C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
245.07217913

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
11  2  3
7  15  6
9  17  6

$$$$