70633727
  -OEChem-05092406472D

 35 37  0     1  0  0  0  0  0999 V2000
    5.5547   -0.8036    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8897   -2.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8418   -3.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1946   -4.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1170    0.8223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6036   -2.1126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8897   -0.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6036   -1.1126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5954   -1.1084    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5547   -2.4216    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5954   -2.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1425   -1.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637   -3.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505    0.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4449    1.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056    2.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721    2.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9329    3.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608    3.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    4.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724   -0.2728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0223   -1.3451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1163   -2.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6032   -2.0275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6032   -1.1977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2905   -0.5591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835    1.5372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0882    0.7669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0334   -4.1702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096    2.0570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008    2.7888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321    3.6209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233    4.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    4.7688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3 13  1  0  0  0  0
  3 30  1  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  6  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70633727

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
464

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOABAAAAAAAAAAAAAAABYAWAAAAAwAAAABYAAAAABAAAAHgQQCAAADCjF2ASwCIPAAgiIAiHSGAACAABgABAIiIGIAIgKYDqglTGUYAAglgC4iAcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>R</I>)-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H14N2O4S/c17-10(6-8-4-2-1-3-5-8)15-11-12(18)16-9(14(19)20)7-21-13(11)16/h1-5,9,11,13H,6-7H2,(H,15,17)(H,19,20)/t9?,11?,13-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PNALHQNFJYWEST-QEIKUCIBSA-N

> <PUBCHEM_XLOGP3>
1.2

> <PUBCHEM_EXACT_MASS>
306.06742811

> <PUBCHEM_MOLECULAR_FORMULA>
C14H14N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
306.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(N2[C@H](S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
306.06742811

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  13  3
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8
9  7  3
8  22  6

$$$$