67477593
  -OEChem-05142411252D

 44 46  0     1  0  0  0  0  0999 V2000
   10.2029    0.3870    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2151    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5379   -1.6347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8428   -2.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4901   -2.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3107   -0.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4210    2.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0931    2.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2519   -0.9220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5379    0.7907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2519    0.0780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7907   -0.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2029   -1.2310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2436    0.0821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2436   -0.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5997    0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5997   -1.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5119   -2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8658    1.2424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8994    0.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1266    2.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6386    0.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1937    1.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721   -0.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    1.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9665    0.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1206    0.9178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7645   -1.6694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4826    0.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9641   -0.3358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1013    0.5302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2353    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2353   -1.5114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1013   -1.3742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9641   -0.5082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6996    1.3892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3033    0.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0344   -3.5149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0761   -0.4191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3554    2.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5104   -0.8352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7898    1.8766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5827    3.5149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 27  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 44  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
 14 10  1  1  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  6  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  6  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  1  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67477593

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
678

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQBAAAAAAAAAAAAAAABYAWAAAAAwAAAABYAAAAABAAAAHwQQCAAADSjF2AyyCIPAAgiIAiHSGAACAABgABAIiIGIAIgKYD6olTGUYAAm9gG4iAeYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17FN2O6S/c1-17(2)11(16(25)26)20-13(22)10(14(20)27-17)19-12(21)9(15(23)24)7-3-5-8(18)6-4-7/h3-6,9-11,14H,1-2H3,(H,19,21)(H,23,24)(H,25,26)/t9-,10-,11+,14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RHCMTMGCBGCJJV-NJBDSQKTSA-N

> <PUBCHEM_XLOGP3>
1.2

> <PUBCHEM_EXACT_MASS>
396.07913560

> <PUBCHEM_MOLECULAR_FORMULA>
C17H17FN2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
396.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)F)C(=O)O)C(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)F)C(=O)O)C(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
149

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.07913560

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  10  5
11  28  6
13  18  6
20  22  5
21  23  8
21  24  8
23  25  8
24  26  8
25  27  8
26  27  8

$$$$