70447901
  -OEChem-04252420542D

 48 48  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
    8.2854    1.0752    0.0000 O   0  0  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  3  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
    9.1514    1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994    1.2397    0.0000 C   0  0  3  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
    8.7981   -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
    9.4614    1.0383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6884    1.8852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8414    2.1122    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 13  1  0  0  0  0
  1 14  1  0  0  0  0
  4 13  1  0  0  0  0
  4 22  1  0  0  0  0
  5 17  2  0  0  0  0
  6 20  1  0  0  0  0
  7 20  2  0  0  0  0
  8 21  2  0  0  0  0
  9 25  1  0  0  0  0
 10 25  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 16 12  1  1  0  0  0
 12 21  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  6  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 21 23  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 44  1  0  0  0  0
 27 29  2  0  0  0  0
 27 45  1  0  0  0  0
 28 30  2  0  0  0  0
 28 46  1  0  0  0  0
 29 30  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
M  CHG  4   2   1   3   1   6  -1   9  -1
M  END
> <PUBCHEM_COMPOUND_CID>
70447901

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
695

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7ODBAAAAAAAAAAAAAAABYAWAAAAAwAAAABYAAAAABAAAAHgQQAAAADSjB2AYyCIPABAiIAiHSGAACAABgABAIiIGIAIgKYD6olTGVIAAm9gG4iAeYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20N2O7S.2Na/c1-17(2)12(16(25)26)20-14(22)11(18(20,27-3)28-17)19-13(21)10(15(23)24)9-7-5-4-6-8-9;;/h4-8,10-12H,1-3H3,(H,19,21)(H,23,24)(H,25,26);;/q;2*+1/p-2/t10?,11-,12+,18?;;/m1../s1

> <PUBCHEM_IUPAC_INCHIKEY>
QYIYKQGZEXQJJF-YRLSOKKLSA-L

> <PUBCHEM_EXACT_MASS>
452.06301065

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18N2Na2O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
452.4

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

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

> <PUBCHEM_CACTVS_TPSA>
164

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
452.06301065

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
16  12  5
15  20  6
23  21  3
24  26  8
24  27  8
26  28  8
27  29  8
28  30  8
29  30  8
13  4  3

$$$$