58618681
  -OEChem-05072406022D

 28 29  0     1  0  0  0  0  0999 V2000
    6.0690    1.6579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040   -0.3639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375    1.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088   -1.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3561   -1.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1179    0.3488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1179    1.3489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6567    0.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    0.0398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1096    1.3530    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1096    0.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040    2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4658    1.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4658    0.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3780   -0.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866    2.1887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6305   -0.3986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366    1.1163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9126    2.4161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431    2.6240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8302    0.9350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9673    1.8011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013    1.9382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013   -0.2405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9673   -0.1034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8302    0.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9004   -2.2440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  4 15  1  0  0  0  0
  4 28  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 10  1  0  0  0  0
  7 16  1  6  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  6  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 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
M  END
> <PUBCHEM_COMPOUND_CID>
58618681

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
330

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOABAAAAAAAAAAAAAAABYAWAAAAAAAAAABYAAAAAAAAAAHgQACAAADSjlwAaCCAMAAggIAAGQGAAAAABAABAAAAGIAAACEBwgACAEQAAGJgCwAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H13NO4S/c1-9(2)5(8(13)14)10-6(12)4(3-11)7(10)15-9/h4-5,7,11H,3H2,1-2H3,(H,13,14)/t4?,5-,7+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DJIMYYWAZIOWRD-ACFLWUFDSA-N

> <PUBCHEM_XLOGP3>
0.9

> <PUBCHEM_EXACT_MASS>
231.05652907

> <PUBCHEM_MOLECULAR_FORMULA>
C9H13NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
231.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(N2C(S1)C(C2=O)CO)C(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1([C@@H](N2[C@H](S1)C(C2=O)CO)C(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
231.05652907

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
10  12  3
7  16  6
9  15  6

$$$$