71886
  -OEChem-05142406552D

 43 45  0     1  0  0  0  0  0999 V2000
    9.2365    0.3320    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715   -1.6897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8764   -2.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5236   -2.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442   -0.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854   -0.9770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715    0.7357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1602    2.1528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4545    2.8614    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7489    3.5699    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    8.2854    0.0230    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8242   -0.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2365   -1.2860    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2771    0.0271    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2771   -0.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6333    0.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6333   -1.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5455   -2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6050    0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994    1.1874    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9329    0.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721   -0.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    1.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056   -0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608    1.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1897    0.6355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7981   -1.7244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041   -0.2096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977   -0.3908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1349    0.4752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2688    0.6123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2688   -1.5664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1349   -1.4292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977   -0.5632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7332    1.3342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4619    1.6267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0679   -3.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096   -0.4741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    2.2377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440   -0.8902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233    1.8216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008    0.2577    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 15  2  0  0  0  0
  3 18  1  0  0  0  0
  3 38  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  2  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
 11 14  1  0  0  0  0
 11 27  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 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  CHG  2   9   1  10  -1
M  END
> <PUBCHEM_COMPOUND_CID>
71886

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
672

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAABYAWAAAAAwAAAABYAAAAABAAAAHgQYCAAADCjF2ASyCIPAAgiKAiHSGACCAABgABAIiIGIBIgKYDqglTGUYABklgC4iAcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[(2-azido-2-phenyl-ethanoyl)amino]-3,3-dimethyl-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H17N5O4S/c1-16(2)11(15(24)25)21-13(23)10(14(21)26-16)18-12(22)9(19-20-17)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,22)(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
ODFHGIPNGIAMDK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.8

> <PUBCHEM_EXACT_MASS>
375.10012521

> <PUBCHEM_MOLECULAR_FORMULA>
C16H17N5O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
375.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N=[N+]=[N-])C(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N=[N+]=[N-])C(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
375.10012521

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  1  3
13  18  3
20  19  3
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
14  7  3

$$$$