483168
  -OEChem-05132414582D

 30 31  0     1  0  0  0  0  0999 V2000
    6.3301   -1.6544    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9101    0.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9101   -1.8671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.1544    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2044   -1.1585    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2044   -0.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3554   -1.7536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9654   -1.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -1.0467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5093   -1.7078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7484   -2.4656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.8206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.8206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.3826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.6913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  1  0  0  0  0
  4 27  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10  8  1  1  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 17 18  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
483168

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
461

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOABAAAAAAAAAAAAAAABYAAAAAAAgAAAAAAAQAAAAAAAAHgQQCAAADCjlwAaCCANABgiIAgXQWAAAAABAABAACIGIAEACRAggICAWEAAAFgCwMQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(7R)-3-(acetoxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(7<I>R</I>)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(7R)-3-(acetyloxymethyl)-7-azanyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(7R)-3-(acetoxymethyl)-7-amino-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/t6-,9?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HSHGZXNAXBPPDL-VJSCVCEBSA-N

> <PUBCHEM_XLOGP3>
-4

> <PUBCHEM_EXACT_MASS>
272.04669266

> <PUBCHEM_MOLECULAR_FORMULA>
C10H12N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
272.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OCC1=C(N2C(C(C2=O)N)SC1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OCC1=C(N2C([C@@H](C2=O)N)SC1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
135

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
272.04669266

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  3
10  8  5

$$$$