58946422
  -OEChem-04252400552D

 44 46  0     1  0  0  0  0  0999 V2000
    4.5981   -1.5674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.4326    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
   11.4322   -2.0630    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780    0.6453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4053   -0.5579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6229   -3.4541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780   -1.7801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893   -3.1972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1769   -1.0422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8063   -0.3207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0674    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4724   -1.0716    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4724   -0.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1445   -1.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8501   -2.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8166   -1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5924   -2.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1754   -1.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6233   -1.6666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2334   -1.6436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.9597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0163   -2.3786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.8249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.5152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5587   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.1226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4612   -4.0526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4185   -0.4189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5853    0.2586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 26  1  0  0  0  0
  2 40  1  0  0  0  0
  2 41  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 16  2  0  0  0  0
  5 20  1  0  0  0  0
  5 26  1  0  0  0  0
  6 20  2  0  0  0  0
  7 21  2  0  0  0  0
  8 11  1  0  0  0  0
  8 42  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 15  1  0  0  0  0
 10 21  1  0  0  0  0
 10 33  1  0  0  0  0
 11 23  2  0  0  0  0
 12 25  1  0  0  0  0
 12 28  2  0  0  0  0
 13 28  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 34  1  0  0  0  0
 23 25  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 25 27  2  0  0  0  0
 26 37  1  0  0  0  0
 26 38  1  0  0  0  0
 27 39  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
58946422

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
773

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuABgAAAAAAAAAAAAAABYAWAAAAAgAAAAAAAQAAABgAAAHgQUCAAADCjF1gahmRPYFAysAyXyfAAA8KlhCjkICJW4IFiKZJgg5CEVEAAAFgKwoSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-hydroxyimino-acetyl]amino]-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxymethylsulfonium

> <PUBCHEM_IUPAC_CAS_NAME>
[[7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-hydroxyimino-1-oxoethyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-oxomethoxy]methylsulfonium

> <PUBCHEM_IUPAC_NAME_MARKUP>
[7-[[(2<I>Z</I>)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxymethylsulfanium

> <PUBCHEM_IUPAC_NAME>
[7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxymethylsulfanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-hydroxyimino-ethanoyl]amino]-3-ethenyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]carbonyloxymethylsulfanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-hydroximino-acetyl]amino]-8-keto-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxymethylsulfonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H15N5O5S3/c1-2-6-3-27-13-9(12(22)20(13)10(6)14(23)25-5-26)18-11(21)8(19-24)7-4-28-15(16)17-7/h2,4,9,13,24,26H,1,3,5H2,(H2,16,17)(H,18,21)/p+1/b19-8-

> <PUBCHEM_IUPAC_INCHIKEY>
UXGUOMOHRLYFNV-UWVJOHFNSA-O

> <PUBCHEM_XLOGP3>
2.9

> <PUBCHEM_EXACT_MASS>
442.03135715

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16N5O5S3+

> <PUBCHEM_MOLECULAR_WEIGHT>
442.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC1=C(N2C(C(C2=O)NC(=O)C(=NO)C3=CSC(=N3)N)SC1)C(=O)OC[SH2+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC1=C(N2C(C(C2=O)NC(=O)/C(=N\O)/C3=CSC(=N3)N)SC1)C(=O)OC[SH2+]

> <PUBCHEM_CACTVS_TPSA>
202

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.03135715

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
14  1  3
15  10  3
12  25  8
12  28  8
25  27  8
3  27  8
3  28  8

$$$$