65536
  -OEChem-04242423442D

 49 50  0     1  0  0  0  0  0999 V2000
    6.3301   -0.7934    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9101    1.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1373    0.2162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8929   -2.1044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6656   -3.3266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9101   -1.0061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4816   -0.6873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2044   -0.2975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2044    0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8765   -0.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5822   -1.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5486   -1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2543   -1.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2208   -1.6527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9264   -2.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145   -1.1148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9654   -0.8696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7484   -1.6046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.8760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.6816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.6816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0736   -1.8124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8431   -2.0202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0573   -0.8464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2878   -0.6385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7457   -2.2641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5152   -2.4720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7833   -1.2134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0808   -0.5281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0441   -0.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.2436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.1697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3304   -2.5437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 18  1  0  0  0  0
  2 15  2  0  0  0  0
  3 20  1  0  0  0  0
  3 27  1  0  0  0  0
  4 19  2  0  0  0  0
  5 22  1  0  0  0  0
  5 43  1  0  0  0  0
  6 22  2  0  0  0  0
  7 26  1  0  0  0  0
  7 49  1  0  0  0  0
  8 26  2  0  0  0  0
  9 27  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 14 11  1  1  0  0  0
 11 19  1  0  0  0  0
 11 31  1  0  0  0  0
 25 12  1  1  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  6  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 27 28  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65536

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
737

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PABAAAAAAAAAAAAAAABYAAAAAAAgAAAAAAAQAAAAAAAAHgQQCAAADCjlwAaCCAPABgiIAgXQWAAAAABAABAACIGIAEACRBogoCAWUAAEFgCwMQGYSQAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6R,7R)-3-(acetoxymethyl)-7-[[(5R)-5-amino-5-carboxy-pentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(6R,7R)-3-(acetyloxymethyl)-7-[[(5R)-5-amino-5-carboxy-1-oxopentyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

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

> <PUBCHEM_IUPAC_NAME>
(6R,7R)-3-(acetyloxymethyl)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6R,7R)-3-(acetyloxymethyl)-7-[[(5R)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6R,7R)-3-(acetoxymethyl)-7-[[(5R)-5-amino-5-carboxy-pentanoyl]amino]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/t9-,11-,14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HOKIDJSKDBPKTQ-GLXFQSAKSA-N

> <PUBCHEM_XLOGP3>
-4.4

> <PUBCHEM_EXACT_MASS>
415.10493581

> <PUBCHEM_MOLECULAR_FORMULA>
C16H21N3O8S

> <PUBCHEM_MOLECULAR_WEIGHT>
415.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)N)SC1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
202

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
415.10493581

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  11  5
25  12  5
13  29  6

$$$$