60196280
  -OEChem-05082405212D

 63 61  0     1  0  0  0  0  0999 V2000
    6.9282    3.4506    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    4.9506    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7624    2.9550    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.9506    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4506    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.5082    5.6633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9506    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7942    6.9506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7354    4.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9530    1.5639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    7.9506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    6.9506    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.3743   12.4535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3743   14.9551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3743    9.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    4.9506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5082    3.2379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9195    1.8208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.9506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5070    3.9758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    6.4506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.4506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1364    4.6973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    3.9506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8025    3.9464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8025    4.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    5.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    5.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    6.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4746    3.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1803    2.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    5.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1467    3.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9226    2.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5055    3.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922    0.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0125    3.1291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5635    3.3744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4516    4.0582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8501    3.3680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3465    2.6393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5947    5.9255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7976    5.9255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8889    1.7930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9781    3.9506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.3306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    3.9506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0937    0.7602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5305    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2907    0.4368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7486    4.5990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9154    5.2766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9112   12.7635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8374   12.7635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9112   15.2651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8374   15.2651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9112   10.2619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8374   10.2619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  2 34  1  0  0  0  0
  3 36  1  0  0  0  0
  3 38  1  0  0  0  0
  6 26  2  0  0  0  0
  7 31  1  0  0  0  0
  8 31  2  0  0  0  0
  9 32  2  0  0  0  0
 10 18  1  0  0  0  0
 10 41  1  0  0  0  0
 11 39  2  0  0  0  0
 12 40  1  0  0  0  0
 13 58  1  0  0  0  0
 13 59  1  0  0  0  0
 14 60  1  0  0  0  0
 14 61  1  0  0  0  0
 15 62  1  0  0  0  0
 15 63  1  0  0  0  0
 16 24  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 25 17  1  1  0  0  0
 17 32  1  0  0  0  0
 17 46  1  0  0  0  0
 18 33  2  0  0  0  0
 19 22  1  0  0  0  0
 19 34  1  0  0  0  0
 19 37  1  0  0  0  0
 20 35  1  0  0  0  0
 20 38  2  0  0  0  0
 21 34  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  2  0  0  0  0
 23 38  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  6  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 27 28  2  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 32 33  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 49  1  0  0  0  0
 37 50  1  0  0  0  0
 37 51  1  0  0  0  0
 37 52  1  0  0  0  0
 39 40  1  0  0  0  0
 41 53  1  0  0  0  0
 41 54  1  0  0  0  0
 41 55  1  0  0  0  0
M  CHG  4   4   1   5   1   7  -1  12  -1
M  END
> <PUBCHEM_COMPOUND_CID>
60196280

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1120

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
17

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7/DBgAAAAAAAAAAAAAABYAWAAAAAgQAAAAAAQAAABgAAAHgQcCAAADCjF1gajmRPYEAisAwXyfAIQ8KlhCjkBCJX4IFiCZJggxCEUEAAAHgKwASAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
disodium;(6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-[(2-methyl-6-oxido-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;trihydrate

> <PUBCHEM_IUPAC_CAS_NAME>
disodium;(6R,7R)-7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoethyl]amino]-3-[[(2-methyl-6-oxido-5-oxo-1,2,4-triazin-3-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;trihydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
disodium;(6<I>R</I>,7<I>R</I>)-7-[[(2<I>Z</I>)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-6-oxido-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;trihydrate

> <PUBCHEM_IUPAC_NAME>
disodium;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-6-oxido-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;trihydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
disodium;(6R,7R)-7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-3-[(2-methyl-6-oxidanidyl-5-oxidanylidene-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;trihydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
disodium;(6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-methyloximino-acetyl]amino]-8-keto-3-[[(5-keto-2-methyl-6-oxido-1,2,4-triazin-3-yl)thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;trihydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18N8O7S3.2Na.3H2O/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);;;3*1H2/q;2*+1;;;/p-2/b24-8-;;;;;/t9-,15-;;;;;/m1...../s1

> <PUBCHEM_IUPAC_INCHIKEY>
XMCDZRXQAGFWAK-PMCOHIMVSA-L

> <PUBCHEM_EXACT_MASS>
652.04164101

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22N8Na2O10S3

> <PUBCHEM_MOLECULAR_WEIGHT>
652.6

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

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

> <PUBCHEM_CACTVS_TPSA>
300

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
652.04164101

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <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>
6

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
25  17  5
19  22  8
19  34  8
20  35  8
20  38  8
21  34  8
21  39  8
22  40  8
24  42  6
3  36  8
3  38  8
35  36  8
39  40  8

$$$$