11082
  -OEChem-12110711252D

 26 27  0     1  0  0  0  0  0999 V2000
    5.2642    1.4498    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992   -0.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9041   -1.8624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5514   -1.3272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3131    0.1408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992    1.8535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3131    1.1408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8520    0.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2642   -0.1682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3049    1.1450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3049    0.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6610    0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6610    1.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5732   -1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1896    1.9312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8258   -0.6066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318    0.9083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2966   -0.4486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1626   -0.3114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0254    0.5546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0254    0.7270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1626    1.5930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2966    1.7302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7609    2.4521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0957   -2.4521    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 14  1  0  0  0  0
  3 26  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
 10  6  1  1  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  6  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  6  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 12 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
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
11082

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
318

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAABYAWAAAAAAAAAABYAAAAAAAAAAHgQQCAAADCjFwASCCANAAggIAAGQGAAAAABAABAAAIGIAAACQBggACAUQAAEFgCwAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_NIST_INCHI>
InChI=1/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1/f/h12H

> <PUBCHEM_CACTVS_XLOGP>
-0.3

> <PUBCHEM_EXACT_MASS>
216.056863

> <PUBCHEM_MOLECULAR_FORMULA>
C8H12N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
216.25748

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

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

> <PUBCHEM_CACTVS_TPSA>
83.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
216.056863

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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_SUBSTANCE_ID>
8158069

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
DiscoveryGate

> <PUBCHEM_EXT_DATASOURCE_REGID>
11082

> <PUBCHEM_XREF_EXT_ID>
11082

> <PUBCHEM_EXT_DATASOURCE_URL>
https://www.discoverygate.com

> <PUBCHEM_EXT_SUBSTANCE_URL>
https://www.discoverygate.com/interlink/search?KeyName=EXTREG&KeyValue=11082&Database=INDEX&Source=PUBCHEM

> <PUBCHEM_CID_ASSOCIATIONS>
11082  1

> <PUBCHEM_BONDANNOTATIONS>
10  6  5
7  15  6
9  14  6

$$$$