54236110
  -OEChem-04262411522D

 44 46  0     1  0  0  0  0  0999 V2000
    3.4881    2.8854    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.2365    0.6129    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715   -1.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8764   -2.6994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5236   -2.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442   -0.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1266    2.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4545    3.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854   -0.6962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715    1.0165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854    0.3038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8242   -0.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2365   -1.0052    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2771    0.3080    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2771   -0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6333    0.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6333   -0.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5455   -1.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6050    0.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994    1.4683    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9329    1.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1602    2.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721    0.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608    1.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056   -0.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1542    1.1436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7981   -1.4436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041    0.0713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977   -0.1100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1349    0.7561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2688    0.8932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2688   -1.2855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1349   -1.1484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977   -0.2824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7332    1.6151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4619    1.9076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0679   -3.2890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096   -0.1933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233    2.1025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440   -0.6093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2883    3.2890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008    0.5385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  4 39  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 22  1  0  0  0  0
  7 43  1  0  0  0  0
  8 22  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 37  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  1  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 25 27  1  0  0  0  0
 25 41  1  0  0  0  0
 26 27  2  0  0  0  0
 26 42  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54236110

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
686

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAEAAAAAAAAAAAAABYAWAAAAAwAAAABYAAAAABAAAAHgRQCAABrSjF2ASyCIPAAgiIAiHSGAACAABgABQIiIGIAKgKYD6olTGUYAAm9gG4iheYyOCOgAAAAAAAgAAAAAAAAAEAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5S)-6-[[2-(2-bromophenyl)-2-carboxy-acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5S)-6-[[2-(2-bromophenyl)-2-carboxy-1-oxoethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>S</I>)-6-[[2-(2-bromophenyl)-2-carboxyacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(5S)-6-[[2-(2-bromophenyl)-2-carboxyacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5S)-6-[[2-(2-bromophenyl)-3-oxidanyl-3-oxidanylidene-propanoyl]amino]-3,3-dimethyl-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5S)-6-[[2-(2-bromophenyl)-2-carboxy-acetyl]amino]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17BrN2O6S/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)/t9?,10?,11?,14-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QMRKRMBPJNAEMB-CMLRVBMESA-N

> <PUBCHEM_XLOGP3>
1.8

> <PUBCHEM_EXACT_MASS>
455.99907

> <PUBCHEM_MOLECULAR_FORMULA>
C17H17BrN2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
457.3

> <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

> <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

> <PUBCHEM_CACTVS_TPSA>
149

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
455.99907

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  10  3
11  28  5
13  18  3
20  22  3
21  23  8
21  24  8
23  25  8
24  26  8
25  27  8
26  27  8

$$$$