51403951
  -OEChem-04202410312D

 42 44  0     1  0  0  0  0  0999 V2000
    9.2365    0.3914    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715   -1.6303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8764   -2.9208    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.5236   -2.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442   -0.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4545    2.9208    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1266    2.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854   -0.9176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715    0.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854    0.0824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8242   -0.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2365   -1.2266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2771    0.0866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2771   -0.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6333    0.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6333   -1.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5455   -2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6050    0.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994    1.2468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9329    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1602    2.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    1.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721    0.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608    1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056   -0.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1542    0.9222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7981   -1.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041   -0.1501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977   -0.3314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1349    0.5346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2688    0.6718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2688   -1.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1349   -1.3698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977   -0.5038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7332    1.3937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4619    1.6862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    2.2971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096   -0.4147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233    1.8810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440   -0.8308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008    0.3171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 21  1  0  0  0  0
  7 21  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
 13  9  1  6  0  0  0
  9 18  1  0  0  0  0
  9 36  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  1  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  1  0  0  0
 12 28  1  0  0  0  0
 13 14  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
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  1  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  CHG  2   3  -1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
51403951

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
634

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAABYAWAAAAAwAAAABYAAAAABAAAAHgQQAAAADSjF2ASyCIPAAAiIAiHSGAACAABgABAIiIGIAIgKYD6olTGUIAAm9gG4iAeYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,5S,6S)-6-[[(2R)-2-carboxylato-2-phenyl-acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,5<I>S</I>,6<I>S</I>)-6-[[(2<I>R</I>)-2-carboxylato-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,5S,6S)-6-[[(2R)-2-carboxylato-2-phenyl-acetyl]amino]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/p-2/t9-,10+,11-,14+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FPPNZSSZRUTDAP-DEKYYXRVSA-L

> <PUBCHEM_XLOGP3>
2.4

> <PUBCHEM_EXACT_MASS>
376.07290741

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16N2O6S-2

> <PUBCHEM_MOLECULAR_WEIGHT>
376.4

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

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

> <PUBCHEM_CACTVS_TPSA>
155

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.07290741

> <PUBCHEM_TOTAL_CHARGE>
-2

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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  27  5
12  17  5
19  21  5
20  22  8
20  23  8
22  24  8
23  25  8
24  26  8
25  26  8
13  9  6

$$$$