45479726
  -OEChem-05221322462D

 58 59  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
    7.1559   12.9052    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  3  0  0  0  0  0  0  0  0  0
    7.9365    4.3982    0.0000 C   0  0  3  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
    7.0874    3.8031    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
    7.6928   13.2152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6190   13.2152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  2 31  1  0  0  0  0
  3 33  1  0  0  0  0
  3 37  1  0  0  0  0
  5 23  2  0  0  0  0
  6 28  1  0  0  0  0
  6 46  1  0  0  0  0
  7 28  2  0  0  0  0
  8 29  2  0  0  0  0
  9 16  1  0  0  0  0
  9 38  1  0  0  0  0
 10 35  2  0  0  0  0
 11 36  2  0  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 22  1  0  0  0  0
 14 29  1  0  0  0  0
 14 43  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 15 34  1  0  0  0  0
 16 30  2  3  0  0  0
 17 31  2  0  0  0  0
 17 35  1  0  0  0  0
 18 32  1  0  0  0  0
 18 37  2  0  0  0  0
 19 36  1  0  0  0  0
 19 48  1  0  0  0  0
 20 37  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 24 25  2  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 47  1  0  0  0  0
 34 49  1  0  0  0  0
 34 50  1  0  0  0  0
 34 51  1  0  0  0  0
 35 36  1  0  0  0  0
 38 52  1  0  0  0  0
 38 53  1  0  0  0  0
 38 54  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
45479726

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1110

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7/CBgAAAAAAAAAAAAAABYAWAAAAAgQAAAAAAQAAABgAAAHgQcCAAADCjF1gajmRP6EgisAwXyfAAA8KlhCjkTKJW4IFiCZJggxCEUEAAAFgKwESAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;7-[[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;hydrate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;7-[[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;hydrate

> <PUBCHEM_IUPAC_NAME>
sodium;7-[[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;hydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;7-[[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;hydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;7-[[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;hydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18N8O7S3.Na.H2O/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);;1H2/q;+1;

> <PUBCHEM_IUPAC_INCHIKEY>
GSFNZSQZXKBTJB-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
595.046392

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20N8NaO8S3+

> <PUBCHEM_MOLECULAR_WEIGHT>
595.584969

> <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.O.[Na+]

> <PUBCHEM_OPENEYE_ISO_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.O.[Na+]

> <PUBCHEM_CACTVS_TPSA>
289

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
595.046392

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
28

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  1  3
22  14  3
15  19  8
15  31  8
16  30  1
17  31  8
17  35  8
18  32  8
18  37  8
19  36  8
3  33  8
3  37  8
32  33  8
35  36  8

$$$$