5361202
  -OEChem-04252402012D

 45 47  0     1  0  0  0  0  0999 V2000
    6.8671   -0.4081    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4470    1.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6743    0.6014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8614   -1.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5640   -2.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.5919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4470   -0.6208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8583   -2.0379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.0919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7414    0.0877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7414    1.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4135   -0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1191   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0856   -0.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4459    0.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4444    0.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7012   -0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3032   -3.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9514   -0.7296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5023   -0.4843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    0.1995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -0.4907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2853   -1.2194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    2.0668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    2.0668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.7119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1093    0.6378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8356    0.5438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2796   -1.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.4719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7046   -3.5502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1415   -4.3104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9017   -3.8736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 16  2  0  0  0  0
  3 20  1  0  0  0  0
  3 25  1  0  0  0  0
  4 21  1  0  0  0  0
  4 37  1  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7 24  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  9 25  2  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 15 11  1  1  0  0  0
 11 22  1  0  0  0  0
 11 34  1  0  0  0  0
 12 23  2  0  0  0  0
 13 25  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  6  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 38  1  0  0  0  0
 27 28  2  0  0  0  0
 27 39  1  0  0  0  0
 28 40  1  0  0  0  0
 29 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5361202

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
798

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7vABAAAAAAAAAAAAAAABYASAAAAAgAAAAAAAQAAABgAAAHgQUCAAADCzl0AayDIPQBkioA63y2AQCCABkIBAIiIGuCNkOZr6stTueGSCm9hG4uYeYSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6R,7R)-3-(carbamoyloxymethyl)-7-[[(2E)-2-(2-furyl)-2-methoxyimino-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(6R,7R)-3-(carbamoyloxymethyl)-7-[[(2E)-2-(2-furanyl)-2-methoxyimino-1-oxoethyl]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-(carbamoyloxymethyl)-7-[[(2<I>E</I>)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(6R,7R)-3-(carbamoyloxymethyl)-7-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6R,7R)-3-(aminocarbonyloxymethyl)-7-[[(2E)-2-(furan-2-yl)-2-methoxyimino-ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6R,7R)-3-(carbamoyloxymethyl)-7-[[(2E)-2-(2-furyl)-2-methyloximino-acetyl]amino]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9+/t10-,14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JFPVXVDWJQMJEE-SWWZKJRFSA-N

> <PUBCHEM_XLOGP3>
-0.2

> <PUBCHEM_EXACT_MASS>
424.06888465

> <PUBCHEM_MOLECULAR_FORMULA>
C16H16N4O8S

> <PUBCHEM_MOLECULAR_WEIGHT>
424.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CON=C(C1=CC=CO1)C(=O)NC2C3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CO/N=C(\C1=CC=CO1)/C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
199

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.06888465

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
15  11  5
14  30  6
24  26  8
26  27  8
27  28  8
7  24  8
7  28  8

$$$$