70471534
  -OEChem-04252406502D

 32 33  0     1  0  0  0  0  0999 V2000
    6.0690    0.8050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040   -1.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375    0.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3612    1.5783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3793    0.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4477   -1.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1179   -0.5040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4658   -0.5918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1179    0.4960    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1096    0.5001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0690   -0.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6567   -0.0040    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1096   -0.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040    1.2087    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4658    0.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648    2.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3612   -1.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1702   -2.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866    1.3358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366    0.2635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8168   -1.3794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6059   -1.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9665    1.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0322   -0.3396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2633    2.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265    2.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662    2.3358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8628    1.9427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8058   -2.6757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6718   -2.5385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5347   -1.6725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 15  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 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  6  0  0  0
 10 13  1  0  0  0  0
 10 14  1  6  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70471534

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
429

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOABAAAAAAAAAAAAAAABYAWAAAAAAAAAABYAAAAAAAAAAHgQQCAAADRzlwAaCCAPAAggIAAGQGAAAAABAABAAAAGIAAACUBwggCAUQAACNgCwAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>R</I>,6<I>S</I>)-3-acetamido-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14N2O5S/c1-4(13)6-7(15)12-3-10(9(16)17,11-5(2)14)18-8(6)12/h4,6,8,13H,3H2,1-2H3,(H,11,14)(H,16,17)/t4?,6-,8+,10?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DPPZPZRQVPOHBO-GHAQMYOSSA-N

> <PUBCHEM_XLOGP3_AA>
-0.8

> <PUBCHEM_EXACT_MASS>
274.06234272

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
274.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1C2N(C1=O)CC(S2)(C(=O)O)NC(=O)C)O

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

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
274.06234272

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  14  6
12  15  3
14  3  3
9  19  6

$$$$