68119063
  -OEChem-05062420002D

 47 49  0     1  0  0  0  0  0999 V2000
    9.4856    0.8543    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4412   -1.4553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3954    2.0476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1255   -2.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6634    2.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7728   -1.9227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4103   -0.7731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5346   -0.4547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5263    0.5515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5346    0.5453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5263    0.5494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4856   -0.7638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0734    0.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5263   -0.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8824    0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8824   -0.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5284    1.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947   -1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5859    0.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8212    0.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3974    3.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8808    0.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161    1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7051   -0.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1757    0.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7647   -0.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4033    1.3851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0472   -1.2022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2469    0.1315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3840    0.9975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5180    1.1346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5180   -1.0441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3840   -0.9070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2469   -0.0409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2174    1.0890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3171   -3.0476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2970    1.2533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5123    1.3933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0174    3.0463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3987    3.6676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7774    3.0489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250    1.7704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793   -0.8683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7015    1.2194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558   -1.4193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170   -0.3754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  1  0  0  0  0
  4 37  1  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  7 19  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
 11  9  1  6  0  0  0
  9 19  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  6  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  6  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  2  0  0  0  0
 22 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 44  1  0  0  0  0
 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68119063

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
675

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAABYAWAAAAAwAAAABYAAAAABAAAAHgQQCAAADKjF2AayCIPABgiIAiHSGAACAABgABAIiAGIAIgKYD6olTGVYAAmtgC4iAcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,5R,6R)-6-methoxycarbonyl-3,3-dimethyl-7-oxidanylidene-6-(2-phenylethanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20N2O6S/c1-17(2)12(13(22)23)20-14(24)18(15(20)27-17,16(25)26-3)19-11(21)9-10-7-5-4-6-8-10/h4-8,12,15H,9H2,1-3H3,(H,19,21)(H,22,23)/t12-,15+,18-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NHMVWFKFCQZLGW-PNPHSEOMSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
392.10420754

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20N2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
392.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(N2C(S1)C(C2=O)(C(=O)OC)NC(=O)CC3=CC=CC=C3)C(=O)O)C

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

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.10420754

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
10  28  6
12  18  6
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
11  9  6

$$$$