70469527
  -OEChem-04262418562D

 50 52  0     1  0  0  0  0  0999 V2000
   10.9086    1.0405    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7176    1.6283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5996    1.9916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436   -0.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2771    1.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5485   -2.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1957   -1.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8323    2.8614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9575   -0.2685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442    0.6737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9575    0.7315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4964    0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9086   -0.5775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9492    0.7357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9492   -0.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3054   -0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3054    0.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436    1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2176   -1.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715    1.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6050    1.6391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8994    2.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9329    2.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721    1.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056    0.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608    2.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8263    1.5713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4702   -1.0159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1883    1.3077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9409   -0.8578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8070   -0.7207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6698    0.1453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6698    0.3177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8070    1.1837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9409    1.3209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7522    1.7988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9827    2.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7400   -2.8614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0425    1.1998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4080    2.7022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6385    2.9101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7817    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7450    0.5145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096    0.6861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    3.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440    0.2701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233    2.9819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008    1.4179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  4 15  2  0  0  0  0
  5 18  1  0  0  0  0
  5 20  1  0  0  0  0
  6 19  1  0  0  0  0
  6 40  1  0  0  0  0
  7 19  2  0  0  0  0
  8 20  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
 21 10  1  1  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  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 19  1  6  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  1  0  0  0
 14 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 25 47  1  0  0  0  0
 26 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70469527

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
767

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAABYAWAAAAAwAAAABYAAAAABAAAAHgQQCAAADSjl2AayCINABgqIAiHSGHBKAABgABAIiIGIAIgKID6gkTGHYAAmtgC4iAeYyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,5R,6R)-6-[[(2S)-2-amino-3-phenyl-propanoyl]oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,5R,6R)-6-[[(2S)-2-amino-1-oxo-3-phenylpropoxy]methyl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-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>S</I>)-2-amino-3-phenylpropanoyl]oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4&lambda;<SUP>6</SUP>-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,5R,6R)-6-[[(2S)-2-amino-3-phenylpropanoyl]oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,5R,6R)-6-[[(2S)-2-azanyl-3-phenyl-propanoyl]oxymethyl]-3,3-dimethyl-4,4,7-tris(oxidanylidene)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,5R,6R)-6-[[(2S)-2-amino-3-phenyl-propanoyl]oxymethyl]-4,4,7-triketo-3,3-dimethyl-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H22N2O7S/c1-18(2)13(16(22)23)20-14(21)11(15(20)28(18,25)26)9-27-17(24)12(19)8-10-6-4-3-5-7-10/h3-7,11-13,15H,8-9,19H2,1-2H3,(H,22,23)/t11-,12+,13+,15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UXMTUEWEQNNQSL-UKTARXLSSA-N

> <PUBCHEM_XLOGP3_AA>
-2.3

> <PUBCHEM_EXACT_MASS>
410.11477222

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22N2O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
410.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(N2C(S1(=O)=O)C(C2=O)COC(=O)C(CC3=CC=CC=C3)N)C(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1([C@@H](N2[C@H](S1(=O)=O)[C@@H](C2=O)COC(=O)[C@H](CC3=CC=CC=C3)N)C(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
152

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.11477222

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  10  5
11  29  6
13  19  6
14  18  5
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8

$$$$