5904
  -OEChem-05302104152D

 41 43  0     1  0  0  0  0  0999 V2000
    9.2365    1.2974    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715   -0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8764   -2.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5236   -1.4796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442    0.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854   -0.0116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715    1.7011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854    0.9884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8242    0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2365   -0.3207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2771    0.9925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2771   -0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6333    1.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6333   -0.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5455   -1.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6050    1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994    2.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9329    1.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    2.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721    0.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608    2.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056    0.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1542    1.8282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7981   -0.7591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041    0.7558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977    0.5746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1349    1.4406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2688    1.5777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2688   -0.6010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1349   -0.4639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977    0.4022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7332    2.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0679   -2.6045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4080    2.5074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6385    2.7152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    3.2031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096    0.4913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233    2.7870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440    0.0752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008    1.2230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  1  0  0  0  0
  3 34  1  0  0  0  0
  4 15  2  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
 11  7  1  1  0  0  0
  7 16  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  6  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  6  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  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
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  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 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5904

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
530

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAABYAWAAAAAwAAAABYAAAAABAAAAHgQQCAAADCjF2ASyCIPAAgiIAiHSGAACAABgABAIiIGIAIgKYDqglTGUYAAklgC4iAcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JGSARLDLIJGVTE-MBNYWOFBSA-N

> <PUBCHEM_XLOGP3>
1.8

> <PUBCHEM_EXACT_MASS>
334.09872823

> <PUBCHEM_MOLECULAR_FORMULA>
C16H18N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
334.4

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

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

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.09872823

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  15  6
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8
11  7  5
8  24  6

$$$$
