70560476
  -OEChem-05092416272D

 44 44  0     1  0  0  0  0  0999 V2000
    3.4881    2.8827    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.2365    0.6101    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1854   -3.6532    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.3874    3.6532    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.5715   -1.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8764   -2.7021    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.5236   -2.1669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442   -0.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1266    2.6878    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4545    3.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854   -0.6989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715    1.0138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854    0.3011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8242   -0.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2365   -1.0079    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2771    0.3053    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2771   -0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6333    0.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6333   -0.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5455   -1.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6050    0.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994    1.4655    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9329    1.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1602    2.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    1.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721    0.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608    1.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056   -0.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1542    1.1409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7981   -1.4463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041    0.0686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977   -0.1127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1349    0.7533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2688    0.8905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2688   -1.2883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1349   -1.1511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977   -0.2851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7332    1.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4619    1.9048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096   -0.1960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233    2.0997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440   -0.6121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008    0.5358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  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 24  1  0  0  0  0
 10 24  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
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  1  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  0  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 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 41  1  0  0  0  0
 27 29  1  0  0  0  0
 27 42  1  0  0  0  0
 28 29  2  0  0  0  0
 28 43  1  0  0  0  0
 29 44  1  0  0  0  0
M  CHG  4   3   1   4   1   6  -1   9  -1
M  END
> <PUBCHEM_COMPOUND_CID>
70560476

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
675

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7ODBAEAAAAAAAAAAAAABYAWAAAAAwAAAABYAAAAABAAAAHgRQAAABrSjF2ASyCIPAAAiIAiHSGAACAABgABQIiIGIAKgKYD6olTGUIAAm9gG4iheYyOCOgAAAAAAAgAAAAAAAAAEAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17BrN2O6S.2Na/c1-17(2)11(16(25)26)20-13(22)10(14(20)27-17)19-12(21)9(15(23)24)7-5-3-4-6-8(7)18;;/h3-6,9-11,14H,1-2H3,(H,19,21)(H,23,24)(H,25,26);;/q;2*+1/p-2/t9?,10?,11?,14-;;/m0../s1

> <PUBCHEM_IUPAC_INCHIKEY>
BGHMDZLUPBPVJI-XHYYNDITSA-L

> <PUBCHEM_EXACT_MASS>
499.96296

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15BrN2Na2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
501.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3Br)C(=O)[O-])C(=O)[O-])C.[Na+].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C(N2[C@@H](S1)C(C2=O)NC(=O)C(C3=CC=CC=C3Br)C(=O)[O-])C(=O)[O-])C.[Na+].[Na+]

> <PUBCHEM_CACTVS_TPSA>
155

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
499.96296

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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  3
13  30  5
15  20  3
22  21  3
23  25  8
23  26  8
25  27  8
26  28  8
27  29  8
28  29  8

$$$$