23713216
  -OEChem-04192411532D

 47 48  0     1  0  0  0  0  0999 V2000
    6.3301   -0.5981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1643   -1.0937    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.9019    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.9101    1.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9019    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1962    2.9019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1373    0.4114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -2.9365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9101   -0.8108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3214   -2.2279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9089   -0.0729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5384    0.6486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0981    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2044   -0.1023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2044    0.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8765   -0.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5822   -1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5486   -1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3245   -1.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9075   -0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7662   -3.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3554   -0.6973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9654   -0.6743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.0095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.6807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7484   -1.4094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2908   -2.2557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.4388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.3649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1677   -3.7402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6045   -4.5004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3648   -4.0636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1505    0.5503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3174    1.2279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 28  1  0  0  0  0
  2 30  1  0  0  0  0
  4 18  2  0  0  0  0
  5 22  1  0  0  0  0
  5 27  1  0  0  0  0
  6 23  1  0  0  0  0
  7 23  2  0  0  0  0
  8 24  2  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
 10 27  2  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 17 12  1  6  0  0  0
 12 24  1  0  0  0  0
 12 36  1  0  0  0  0
 13 25  2  0  0  0  0
 14 26  1  0  0  0  0
 14 30  2  0  0  0  0
 15 30  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 39  1  0  0  0  0
 29 40  1  0  0  0  0
 29 41  1  0  0  0  0
 29 42  1  0  0  0  0
 31 43  1  0  0  0  0
 31 44  1  0  0  0  0
 31 45  1  0  0  0  0
M  CHG  2   3   1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23713216

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
839

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uCBgAAAAAAAAAAAAAABYAWAAAAAgAAAAAAAQAAABgAAAHgQUAAAADCjl1gajmRPYFAisAwXyfAAA8KlhCjkACJW4IFiCZJgg5CEWEAAAFgKwISAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;(7S)-3-(acetoxymethyl)-7-[[(2E)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;(7S)-3-(acetyloxymethyl)-7-[[(2E)-2-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;(7<I>S</I>)-3-(acetyloxymethyl)-7-[[(2<I>E</I>)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
sodium;(7S)-3-(acetyloxymethyl)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;(7S)-3-(acetyloxymethyl)-7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;(7S)-3-(acetoxymethyl)-7-[[(2E)-2-(2-aminothiazol-4-yl)-2-methyloximino-acetyl]amino]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H17N5O7S2.Na/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8;/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26);/q;+1/p-1/b20-9+;/t10-,14?;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
AZZMGZXNTDTSME-SBRYWEOASA-M

> <PUBCHEM_EXACT_MASS>
477.03888450

> <PUBCHEM_MOLECULAR_FORMULA>
C16H16N5NaO7S2

> <PUBCHEM_MOLECULAR_WEIGHT>
477.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)[O-].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OCC1=C(N2C([C@H](C2=O)NC(=O)/C(=N/OC)/C3=CSC(=N3)N)SC1)C(=O)[O-].[Na+]

> <PUBCHEM_CACTVS_TPSA>
230

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
477.03888450

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
3  6  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  1  3
17  12  6
14  26  8
14  30  8
2  28  8
2  30  8
26  28  8

$$$$