56606114
  -OEChem-05092401012D

 47 49  0     1  0  0  0  0  0999 V2000
    4.0097    4.0526    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.2365   -0.1507    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715   -2.1724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8764   -3.4630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5236   -2.9277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442   -0.9692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4545    2.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1266    1.9269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854   -1.4597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715    0.2530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854   -0.4597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8242   -0.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2365   -1.7687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2771   -0.4556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2771   -1.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6333   -0.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6333   -1.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5455   -2.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6050   -0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994    0.7047    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9329    0.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1602    1.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721   -0.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    1.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056   -0.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608    0.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7153    3.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1542    0.3801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7981   -2.2072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041   -0.6923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977   -0.8735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1349   -0.0075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2688    0.1296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2688   -2.0491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1349   -1.9119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977   -1.0459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7332    0.8515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7377    0.1062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0679   -4.0526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096   -0.9568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    1.7550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440   -1.3729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233    1.3389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008   -0.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2767    3.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0720    3.8512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  4 40  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 28  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
 14 10  1  1  0  0  0
 10 19  1  0  0  0  0
 10 38  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  6  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 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  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 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 27  2  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56606114

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
681

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAgAAAAAAAAAAAABYAWAAAAAwAAAABYAAAAABAAAAHgQwCAAADSjF2AayCIPABgiIAiHSGAACAABgABAIiIGIAIgKYD6olTGUYAAm9gG4iAeYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19IN2O6S/c1-18(2)12(16(24)25)21-14(23)11(15(21)28-18)20-13(22)10(17(26)27-8-19)9-6-4-3-5-7-9/h3-7,10-12,15H,8H2,1-2H3,(H,20,22)(H,24,25)/t10?,11-,12+,15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HDGWZCNCZYCNQM-UKAJUAJCSA-N

> <PUBCHEM_XLOGP3>
2.2

> <PUBCHEM_EXACT_MASS>
518.00086

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19IN2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
518.3

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

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

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
518.00086

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
14  10  5
11  29  6
13  18  6
20  22  3
21  23  8
21  24  8
23  25  8
24  26  8
25  27  8
26  27  8

$$$$