45357564
  -OEChem-05122413152D

 44 44  0     1  0  0  0  0  0999 V2000
    9.2365    0.3843    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7153    3.8790    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.1854   -3.8790    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.5715   -1.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8764   -2.9280    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.5236   -2.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442   -0.4343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4545    2.9136    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1266    2.4619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854   -0.9247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715    0.7880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854    0.0753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8242   -0.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2365   -1.2338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2771    0.0794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2771   -0.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6333    0.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6333   -1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5455   -2.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6050    0.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994    1.2397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9329    0.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1602    2.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721    0.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    1.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056   -0.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608    1.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1542    0.9151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7981   -1.6722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041   -0.1573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977   -0.3386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1349    0.5275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2688    0.6646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2688   -1.5141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1349   -1.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977   -0.5109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7332    1.3865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4619    1.6790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096   -0.4219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    2.2900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440   -0.8379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233    1.8739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008    0.3099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  4 16  2  0  0  0  0
  5 19  1  0  0  0  0
  6 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8 23  1  0  0  0  0
  9 23  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 15 11  1  1  0  0  0
 11 20  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  6  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  6  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  1  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 25 27  2  0  0  0  0
 25 41  1  0  0  0  0
 26 28  2  0  0  0  0
 26 42  1  0  0  0  0
 27 28  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
M  CHG  4   2   1   3   1   5  -1   8  -1
M  END
> <PUBCHEM_COMPOUND_CID>
45357564

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
634

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7ODBAAAAAAAAAAAAAAABYAWAAAAAwAAAABYAAAAABAAAAHgQQAAAADSjF2ASyCIPAAAiIAiHSGAACAABgABAIiIGIAIgKYD6olTGUIAAm9gG4iAeYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
disodium;(2S,5R,6R)-6-[[(2R)-2-carboxylato-2-phenyl-acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
disodium;(2S,5R,6R)-6-[[(2R)-2-carboxylato-1-oxo-2-phenylethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <PUBCHEM_IUPAC_NAME_MARKUP>
disodium;(2<I>S</I>,5<I>R</I>,6<I>R</I>)-6-[[(2<I>R</I>)-2-carboxylato-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
disodium;(2S,5R,6R)-6-[[(2R)-2-carboxylato-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
disodium;(2S,5R,6R)-3,3-dimethyl-6-[[(2R)-3-oxidanidyl-3-oxidanylidene-2-phenyl-propanoyl]amino]-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
disodium;(2S,5R,6R)-6-[[(2R)-2-carboxylato-2-phenyl-acetyl]amino]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18N2O6S.2Na/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8;;/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25);;/q;2*+1/p-2/t9-,10-,11+,14-;;/m1../s1

> <PUBCHEM_IUPAC_INCHIKEY>
RTYJTGSCYUUYAL-ZQDFAFASSA-L

> <PUBCHEM_EXACT_MASS>
422.05244597

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16N2Na2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
422.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)[O-])C(=O)[O-])C.[Na+].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)C(=O)[O-])C(=O)[O-])C.[Na+].[Na+]

> <PUBCHEM_CACTVS_TPSA>
155

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.05244597

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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>
15  11  5
12  29  6
14  19  6
21  23  5
22  24  8
22  25  8
24  26  8
25  27  8
26  28  8
27  28  8

$$$$