70607862
  -OEChem-04252422322D

 45 47  0     1  0  0  0  0  0999 V2000
    8.4540    0.3672    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4967    1.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0939   -2.9450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7412   -2.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4982    1.7964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5029   -0.9418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4946    0.0644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5029    0.0582    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4946    0.0624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4540   -1.2508    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0418   -0.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4946   -0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8508    0.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8508   -1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7630   -2.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964    0.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3638    1.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9964    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4982    1.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    1.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018    3.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018    3.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4072    0.6708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0156   -1.6892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2152   -0.3556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3524    0.5104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4864    0.6476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4864   -1.5312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3524   -1.3940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2152   -0.5280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1836   -0.4719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6726    1.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9013    1.8695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0549    2.0981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2855   -3.5347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4134    0.7227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1028    0.3227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1871    1.2663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    2.6643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.6709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129    4.0689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929    4.0722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
 10  2  1  1  0  0  0
  2 18  1  0  0  0  0
  3 13  2  0  0  0  0
  4 16  1  0  0  0  0
  4 38  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 19  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70607862

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
590

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAABYAWAAAAAwAAAABYAAAAABAAAAHgQQCAAADCzF2AayCIPABgiIAiHSGAICAABgABAIiAHIAIkKYDqglTWVYAAklgC4iAcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(6R)-6-methoxy-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>
(6<I>R</I>)-6-methoxy-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H20N2O5S/c1-16(2)12(13(21)22)19-14(23)17(24-3,15(19)25-16)18-11(20)9-10-7-5-4-6-8-10/h4-8,12,15H,9H2,1-3H3,(H,18,20)(H,21,22)/t12?,15?,17-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WOIJLZHQIHULSP-MWHAMWOXSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
364.10929292

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
364.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C(N2C(S1)[C@](C2=O)(NC(=O)CC3=CC=CC=C3)OC)C(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.10929292

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
9  1  3
11  16  3
10  2  5
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8

$$$$