70516524
  -OEChem-04262416282D

 54 57  0     1  0  0  0  0  0999 V2000
    3.7320    0.7831    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3120    2.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5393    1.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4290   -1.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7569   -1.1035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3120    0.5704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6064    1.2790    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6064    2.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785    0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9841    0.1187    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    3.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9506    0.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7233   -0.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2114    1.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6562   -0.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1778    1.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6227   -0.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1682   -2.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8835    0.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8738   -3.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8403   -2.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6130   -4.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5459   -3.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3187   -4.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2851   -4.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8164    0.4617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3673    0.7069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1503   -0.0281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3849   -0.0405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.3201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.0931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.2462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7739    1.7802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4945   -0.9316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.9031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3395    2.1963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0602   -0.5155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6068   -2.2574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8115   -3.0278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4827    1.0485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0020   -2.3738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0138   -4.3538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1451   -3.5217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1570   -5.5017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7226   -5.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5 19  1  0  0  0  0
  5 44  1  0  0  0  0
  6 19  2  0  0  0  0
  7 22  1  0  0  0  0
  7 27  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 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  1  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  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 42  1  0  0  0  0
 24 26  2  0  0  0  0
 24 43  1  0  0  0  0
 25 28  2  0  0  0  0
 25 45  1  0  0  0  0
 26 28  1  0  0  0  0
 26 46  1  0  0  0  0
 27 29  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 50  1  0  0  0  0
 31 33  2  0  0  0  0
 31 51  1  0  0  0  0
 32 34  2  0  0  0  0
 32 52  1  0  0  0  0
 33 34  1  0  0  0  0
 33 53  1  0  0  0  0
 34 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70516524

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
905

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAABYAAAAAAAwYIAAAAAQAAABQAAAHgQQCAAADSjl2AayCIPABgiIAiXSWAACAABgABAIiIGICMgKZj6otTmWMAAm9gG4uUeYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6S)-7-[(3-benzyloxy-3-oxo-2-phenyl-propanoyl)amino]-3-methyl-4,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(6S)-7-[(1,3-dioxo-2-phenyl-3-phenylmethoxypropyl)amino]-3-methyl-4,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>S</I>)-3-methyl-4,8-dioxo-7-[(3-oxo-2-phenyl-3-phenylmethoxypropanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(6S)-3-methyl-4,8-dioxo-7-[(3-oxo-2-phenyl-3-phenylmethoxypropanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6S)-3-methyl-4,8-bis(oxidanylidene)-7-[(3-oxidanylidene-2-phenyl-3-phenylmethoxy-propanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6S)-7-[(3-benzoxy-3-keto-2-phenyl-propanoyl)amino]-4,8-diketo-3-methyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H20N2O7S/c1-13-18(22(29)30)26-20(28)17(21(26)34-24(13)32)25-19(27)16(15-10-6-3-7-11-15)23(31)33-12-14-8-4-2-5-9-14/h2-11,16-17,21H,12H2,1H3,(H,25,27)(H,29,30)/t16?,17?,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IGKYOYVPTOQDAJ-BPZDKFOGSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
480.09912215

> <PUBCHEM_MOLECULAR_FORMULA>
C24H20N2O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
480.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)OCC4=CC=CC=C4)SC1=O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(N2[C@H](C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)OCC4=CC=CC=C4)SC1=O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
155

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
480.09912215

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
12  10  3
11  35  5
18  17  3
21  23  8
21  24  8
23  25  8
24  26  8
25  28  8
26  28  8
29  30  8
29  31  8
30  32  8
31  33  8
32  34  8
33  34  8

$$$$