57214080
  -OEChem-05102421042D

 42 45  0     1  0  0  0  0  0999 V2000
    6.3854   -1.0092    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1809   -4.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2261   -2.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1628   -2.7291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5204    0.9814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191    2.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249    1.1446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0764   -1.9603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9756    0.1983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8854   -2.5480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6944   -1.9603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7992   -2.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3854   -1.0092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4277   -0.6937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5034   -1.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161   -1.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0764   -3.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5219    1.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0698    1.9277    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6161    2.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0712    1.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1640    3.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6146    2.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103    4.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1610    3.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088    4.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6492   -3.5568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4177   -2.9984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201   -0.1699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8096   -0.7417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -1.8741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0050   -1.0080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1390   -0.8709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565    0.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6793   -4.4948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6888    1.8940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449    3.6910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8950    2.1579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300    5.0478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7801    3.5147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0476    4.9597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  2 35  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 21  1  0  0  0  0
  6 39  1  0  0  0  0
  7 21  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
 14  9  1  1  0  0  0
  9 18  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  1  0  0  0
 11 12  1  0  0  0  0
 11 15  1  1  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  6  0  0  0
 14 16  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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57214080

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
707

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAGABYAWAAAAA8QAAABYAAAAABAAAAHgQQCAAADajF2ASyCIPAAgiIAiHSGAACAABgABAIiIGIAIgKYD6olTGUYAAm9gG4iAeYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,4R,6R,7R)-7-[(2-carboxy-2-phenyl-acetyl)amino]-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,4R,6R,7R)-7-[(2-carboxy-1-oxo-2-phenylethyl)amino]-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,4<I>R</I>,6<I>R</I>,7<I>R</I>)-7-[(2-carboxy-2-phenylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.0<SUP>2,4</SUP>]octane-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2R,4R,6R,7R)-7-[(2-carboxy-2-phenylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,4R,6R,7R)-4-methyl-8-oxidanylidene-7-[(3-oxidanyl-3-oxidanylidene-2-phenyl-propanoyl)amino]-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,4R,6R,7R)-7-[(2-carboxy-2-phenyl-acetyl)amino]-8-keto-4-methyl-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16N2O6S/c1-16-7-17(16,15(24)25)19-12(21)10(13(19)26-16)18-11(20)9(14(22)23)8-5-3-2-4-6-8/h2-6,9-10,13H,7H2,1H3,(H,18,20)(H,22,23)(H,24,25)/t9?,10-,13-,16-,17-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IQWMGGZYJXVPML-DNJNLZKHSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
376.07290741

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16N2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
376.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CC1(N3C(S2)C(C3=O)NC(=O)C(C4=CC=CC=C4)C(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]12C[C@@]1(N3[C@H](S2)[C@@H](C3=O)NC(=O)C(C4=CC=CC=C4)C(=O)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
149

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.07290741

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  17  5
11  15  5
13  29  6
19  21  3
20  22  8
20  23  8
22  24  8
23  25  8
24  26  8
25  26  8
14  9  5

$$$$