70529426
  -OEChem-05102416362D

 39 41  0     1  0  0  0  0  0999 V2000
    9.2365    0.6310    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715   -1.3907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5287    1.4043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5468    0.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442   -0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854   -0.6780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715    1.0347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854    0.3220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2771    0.3261    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8242   -0.1780    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2771   -0.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2365   -0.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6333   -0.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6333    0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5455   -1.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6050    0.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994    1.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9329    1.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721    0.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    1.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608    1.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1542    1.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041    0.0894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7332    1.6332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2688   -1.2674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1349   -1.1302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977   -0.2642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1306   -2.3989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1519   -2.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4080    1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6385    2.0488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0303    1.7687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096   -0.1751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    2.5367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440   -0.5912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233    2.1206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008    0.5567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  1  0  0  0  0
  3 34  1  0  0  0  0
  4 14  2  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  6  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70529426

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
572

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAABYAWAAAAAwAAAABYAAAAABAAAAHgQQCAAADCjF2ASyCIPAAgiIAiXSWAACAABgAhAIiIGIAIgIYDqglTGUYAAi1gCoiAcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5R)-3-methyl-2-methylene-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5R)-3-methyl-2-methylene-7-oxo-6-[(1-oxo-2-phenylethyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>R</I>)-3-methyl-2-methylidene-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(5R)-3-methyl-2-methylidene-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5R)-3-methyl-2-methylidene-7-oxidanylidene-6-(2-phenylethanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5R)-7-keto-3-methyl-2-methylene-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16N2O4S/c1-9-16(2,15(21)22)23-14-12(13(20)18(9)14)17-11(19)8-10-6-4-3-5-7-10/h3-7,12,14H,1,8H2,2H3,(H,17,19)(H,21,22)/t12?,14-,16?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MYWAUIBARURSTF-CXOJTPOUSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
332.08307817

> <PUBCHEM_MOLECULAR_FORMULA>
C16H16N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
332.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C(=C)N2[C@H](S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.08307817

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
10  13  3
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8
9  7  3
8  24  6

$$$$