5471
  -OEChem-06201306042D

 41 43  0     1  0  0  0  0  0999 V2000
    8.9192    0.3870    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2568    0.1071    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2542   -1.6347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5591   -2.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2064   -2.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0269   -0.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1372    2.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8094    2.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9681   -0.9220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2542    0.7907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9681    0.0780    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.5070   -0.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9192   -1.2310    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9598    0.0821    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9598   -0.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3160    0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3160   -1.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2282   -2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2878    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5821    1.2424    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6156    0.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8429    2.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398    1.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    0.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8724    0.6905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4808   -1.6694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1989    0.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9516   -1.5114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8176   -1.3742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6804   -0.3358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8176    0.5302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9516    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6804   -0.5082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4159    1.3892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1446    1.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7507   -3.5149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8735    2.2356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920   -0.4679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216    1.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2989    3.5149    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 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  4 37  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 22  1  0  0  0  0
  7 41  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 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  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  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  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 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 34  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5471

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
640

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOABgAAAAAAAAAAAAAABYAWJAAAAAAAAABYAAAAABgAAAHgQQCAAADSjF2ASyCYPAAgiMAiHSGAADAIBgCBBIiJmIAIgKYB4olSGUQAAm9gG4CAKYAAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
6-[[2-carboxy-1-oxo-2-(3-thiophenyl)ethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,3-dimethyl-7-oxidanylidene-6-[(3-oxidanyl-3-oxidanylidene-2-thiophen-3-yl-propanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
OHKOGUYZJXTSFX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.8

> <PUBCHEM_EXACT_MASS>
384.044978

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16N2O6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
384.42734

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CSC=C3)C(=O)O)C(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
178

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.044978

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  1  3
14  10  3
13  18  3
20  19  3
2  24  8
2  25  8
21  23  8
21  24  8
23  25  8

$$$$