70676631
  -OEChem-05092409562D

 57 58  0     1  0  0  0  0  0999 V2000
    9.3493   -0.9674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7512    0.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7807    2.0271    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.1835   -1.4630    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.2712    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4833    3.5326    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   11.9293    1.2453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    2.5326    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.2153    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1565    0.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0462   -3.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    4.1666    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8135    2.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2153    0.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9293   -1.1801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3406   -2.5972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9716    0.6259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9281   -0.4422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5575    0.2793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2153   -0.4674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2236   -0.4716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2236    0.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3493    1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    0.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833   -0.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3493    2.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8957   -0.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6014   -1.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8852    1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5678   -1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025    2.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3025    1.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3437   -2.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    3.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080    1.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9266   -0.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    3.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7854   -4.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4336   -1.2889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9846   -1.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8727   -0.3597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2712   -1.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7676   -1.7786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0158    1.5075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2187    1.5075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3099   -2.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9974    3.2986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3525    3.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432    1.8811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914    1.1997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3728    0.6479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1869   -4.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6237   -4.8697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3839   -4.4329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1697    0.1811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3365    0.8586    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 30  1  0  0  0  0
  3 32  1  0  0  0  0
  4 34  1  0  0  0  0
  4 37  1  0  0  0  0
  7 22  2  0  0  0  0
  8 27  1  0  0  0  0
  9 27  2  0  0  0  0
 10 28  2  0  0  0  0
 11 16  1  0  0  0  0
 11 39  1  0  0  0  0
 12 38  1  0  0  0  0
 13 38  2  0  0  0  0
 14 20  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 21 15  1  1  0  0  0
 15 28  1  0  0  0  0
 15 44  1  0  0  0  0
 16 29  2  0  0  0  0
 17 30  2  0  0  0  0
 17 33  1  0  0  0  0
 18 31  1  0  0  0  0
 18 37  2  0  0  0  0
 19 37  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  6  0  0  0
 21 22  1  0  0  0  0
 21 41  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 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 28 29  1  0  0  0  0
 29 31  1  0  0  0  0
 31 34  2  0  0  0  0
 32 33  2  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 47  1  0  0  0  0
 35 38  1  0  0  0  0
 35 48  1  0  0  0  0
 35 49  1  0  0  0  0
 36 50  1  0  0  0  0
 36 51  1  0  0  0  0
 36 52  1  0  0  0  0
 39 53  1  0  0  0  0
 39 54  1  0  0  0  0
 39 55  1  0  0  0  0
M  CHG  4   5   1   6   1   8  -1  12  -1
M  END
> <PUBCHEM_COMPOUND_CID>
70676631

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1020

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uDBwAAAAAAAAAAAAAABYAWLAAAAgAAAAAAAQAAAB4AAAHgQUAAAADCjF1gajmRPYEAisAwXyfAAA8alhCjkAGJW4YFiCZJpgxCEUEAAkVgP4SSKsAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
disodium;(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-[[5-(carboxylatomethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N6O7S4.2Na/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9;;/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32);;/q;2*+1/p-2/b25-12+;;/t13-,17-;;/m1../s1

> <PUBCHEM_IUPAC_INCHIKEY>
WBOBLQIRACJNPA-QQFCNTMUSA-L

> <PUBCHEM_EXACT_MASS>
627.99152019

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18N6Na2O7S4

> <PUBCHEM_MOLECULAR_WEIGHT>
628.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC(=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-])CC(=O)[O-].[Na+].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC(=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N/OC)/C4=CSC(=N4)N)SC2)C(=O)[O-])CC(=O)[O-].[Na+].[Na+]

> <PUBCHEM_CACTVS_TPSA>
310

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
627.99152019

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  15  5
17  30  8
17  33  8
18  31  8
18  37  8
20  40  6
3  30  8
3  32  8
31  34  8
32  33  8
4  34  8
4  37  8

$$$$