70507882
  -OEChem-05132417422D

 54 57  0     1  0  0  0  0  0999 V2000
    9.2365    2.6968    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715    0.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8764   -0.6155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5236   -0.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442    1.8782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854    1.3877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715    3.1004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854    2.3877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8242    1.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2365    1.0787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2771    2.3919    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2771    1.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6333    2.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6333    1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5455    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6050    2.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994    3.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1854   -1.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9329    3.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5162   -2.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    4.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721    2.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5381   -2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8252   -3.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608    3.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056    2.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8690   -2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1561   -4.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780   -3.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1542    3.2275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7981    0.6403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041    2.1552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977    1.9739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1349    2.8400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2688    2.9771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2688    0.7984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1349    0.9355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977    1.8015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7332    3.6990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4080    3.9067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6385    4.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5671   -2.0551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7328   -1.2755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    4.6024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096    1.8906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3465   -1.5121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4317   -3.3896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233    4.1864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440    1.4746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2625   -2.7160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3477   -4.5935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008    2.6224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7631   -4.2567    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 18  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
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 40  1  0  0  0  0
  8 11  1  0  0  0  0
  8 31  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 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 45  1  0  0  0  0
 22 26  2  0  0  0  0
 22 46  1  0  0  0  0
 23 27  1  0  0  0  0
 23 47  1  0  0  0  0
 24 28  2  0  0  0  0
 24 48  1  0  0  0  0
 25 29  2  0  0  0  0
 25 49  1  0  0  0  0
 26 29  1  0  0  0  0
 26 50  1  0  0  0  0
 27 30  2  0  0  0  0
 27 51  1  0  0  0  0
 28 30  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70507882

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
670

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAABYAWAAAAAwYAAABYAAAAABQAAAHgQQAAAADCjl2AayCIPABAiIAiHSGAACAABgABAIiIGICIgKZjqgtTmXMAAk1gG4qAeYyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24N2O4S/c1-23(2)19(22(28)29-14-16-11-7-4-8-12-16)25-20(27)18(21(25)30-23)24-17(26)13-15-9-5-3-6-10-15/h3-12,18-19,21H,13-14H2,1-2H3,(H,24,26)/t18?,19-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GGQOPMSHVAFWBK-IZOREMLJSA-N

> <PUBCHEM_XLOGP3>
3.7

> <PUBCHEM_EXACT_MASS>
424.14567842

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
424.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)OCC4=CC=CC=C4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1([C@@H](N2[C@H](S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)OCC4=CC=CC=C4)C

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.14567842

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
10  15  6
19  21  8
19  22  8
20  23  8
20  24  8
21  25  8
22  26  8
23  27  8
24  28  8
25  29  8
26  29  8
27  30  8
28  30  8
11  7  3
8  31  6

$$$$