70447902
  -OEChem-05052416062D

 48 50  0     1  0  0  0  0  0999 V2000
    9.2365    0.3870    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854    1.0780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715   -1.6347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8764   -2.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5236   -2.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442   -0.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4545    2.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1266    2.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854   -0.9220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715    0.7907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854    0.0780    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8242   -0.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2365   -1.2310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2771    0.0821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2771   -0.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6333    0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6333   -1.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5455   -2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6050    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1514    1.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994    1.2424    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9329    0.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1602    2.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721    0.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    1.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056   -0.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608    1.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7981   -1.6694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041   -0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977   -0.3358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1349    0.5302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2688    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2688   -1.5114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1349   -1.3742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977   -0.5082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7332    1.3892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4614    1.0410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6884    1.8880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8414    2.1149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4619    1.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0679   -3.5149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096   -0.4191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    2.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440   -0.8352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233    1.8766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6162    3.5149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008    0.3127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  4 42  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 23  1  0  0  0  0
  7 47  1  0  0  0  0
  8 23  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
 14 10  1  1  0  0  0
 10 19  1  0  0  0  0
 10 37  1  0  0  0  0
 11 14  1  0  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 18  1  6  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 19 21  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 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 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70447902

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
706

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAABYAWAAAAAwAAAABYAAAAABAAAAHgQQCAAADSjB2AYyCIPABgiIAiHSGAACAABgABAIiIGIAIgKYD6olTGVYAAm9gG4iAeYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,6<I>R</I>)-6-[(2-carboxy-2-phenylacetyl)amino]-5-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20N2O7S/c1-17(2)12(16(25)26)20-14(22)11(18(20,27-3)28-17)19-13(21)10(15(23)24)9-7-5-4-6-8-9/h4-8,10-12H,1-3H3,(H,19,21)(H,23,24)(H,25,26)/t10?,11-,12+,18?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XTELEKORUUBGAA-IBBOYCKISA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
408.09912215

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20N2O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
408.4

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

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

> <PUBCHEM_CACTVS_TPSA>
159

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.09912215

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
14  10  5
13  18  6
11  2  3
21  23  3
22  24  8
22  25  8
24  26  8
25  27  8
26  28  8
27  28  8

$$$$