60148412
  -OEChem-05072401152D

 55 57  0     1  0  0  0  0  0999 V2000
    6.0622    3.9023    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    5.4023    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6395    4.3732    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9058   10.4036    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.6421    6.1150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    7.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    7.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8694    4.9118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7591    1.5639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    8.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    5.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6421    3.6896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0534    2.2725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.9023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0566    2.8638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    5.9023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8292    3.0464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    4.4023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9365    4.3982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9365    5.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    5.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    5.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6086    3.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3142    3.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2807    3.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6410    4.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    7.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    6.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8963    3.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4983    0.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1465    3.5808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6975    3.8261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5856    4.5100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9841    3.8197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4804    3.0911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7287    6.3773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316    6.3773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    8.0223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3044    4.9482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    5.5923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120    4.4023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.7823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    4.4023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8997    0.7602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3366    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0968    0.4368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3118    3.4356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9249    2.4339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  2 30  1  0  0  0  0
  3 32  1  0  0  0  0
  3 36  1  0  0  0  0
  5 22  2  0  0  0  0
  6 27  1  0  0  0  0
  6 45  1  0  0  0  0
  7 27  2  0  0  0  0
  8 28  2  0  0  0  0
  9 15  1  0  0  0  0
  9 37  1  0  0  0  0
 10 34  2  0  0  0  0
 11 35  2  0  0  0  0
 12 20  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 21 13  1  1  0  0  0
 13 28  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 14 33  1  0  0  0  0
 15 29  2  0  0  0  0
 16 30  2  0  0  0  0
 16 34  1  0  0  0  0
 17 31  1  0  0  0  0
 17 36  2  0  0  0  0
 18 35  1  0  0  0  0
 18 47  1  0  0  0  0
 19 36  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  6  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 23 24  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 28 29  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 46  1  0  0  0  0
 33 48  1  0  0  0  0
 33 49  1  0  0  0  0
 33 50  1  0  0  0  0
 34 35  1  0  0  0  0
 37 51  1  0  0  0  0
 37 52  1  0  0  0  0
 37 53  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
60148412

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1110

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7+CBgAAAAAAAAAAAAAABYAWAAAAAgQAAAAAAQAAABgAAAHgQcCAAADCjF1gajmRP6EgisAwXyfAAA8KlhCjkTKJW4IFiCZJggxCEUEAAAFgKwESAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;(6R,7R)-7-[[(2E)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;(6R,7R)-7-[[(2E)-2-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoethyl]amino]-3-[[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;(6<I>R</I>,7<I>R</I>)-7-[[(2<I>E</I>)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-5,6-dioxo-1<I>H</I>-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
sodium;(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;(6R,7R)-7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-3-[[2-methyl-5,6-bis(oxidanylidene)-1H-1,2,4-triazin-3-yl]sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;(6R,7R)-7-[[(2E)-2-(2-aminothiazol-4-yl)-2-methyloximino-acetyl]amino]-3-[[(5,6-diketo-2-methyl-1H-1,2,4-triazin-3-yl)thio]methyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18N8O7S3.Na/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7;/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32);/q;+1/b24-8+;/t9-,15-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
YOBPSXOHCHDCMU-IXIFSOOLSA-N

> <PUBCHEM_EXACT_MASS>
577.03582775

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18N8NaO7S3+

> <PUBCHEM_MOLECULAR_WEIGHT>
577.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(=NC(=O)C(=O)N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C(=NC(=O)C(=O)N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N/OC)/C4=CSC(=N4)N)SC2)C(=O)O.[Na+]

> <PUBCHEM_CACTVS_TPSA>
288

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
577.03582775

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  13  5
14  18  8
14  30  8
16  30  8
16  34  8
17  31  8
17  36  8
18  35  8
20  38  6
3  32  8
3  36  8
31  32  8
34  35  8

$$$$