70507909
  -OEChem-04252402522D

 55 58  0     1  0  0  0  0  0999 V2000
    8.4540    1.7666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4967    2.4617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -0.2551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0939   -1.5456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7412   -1.0104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4982    3.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5029    0.4576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4946    1.4638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5029    1.4576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4540    0.1486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0418    0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4946    1.4617    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4946    0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8508    1.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8508    0.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7630   -0.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964    2.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9964    2.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029   -2.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4982    3.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7338   -3.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    4.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    3.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7556   -3.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0428   -4.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018    4.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0865   -3.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3736   -4.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018    4.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3955   -4.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3717    2.2974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0156   -0.2898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2152    1.0438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3524    1.9098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4864    2.0470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4864   -0.1318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3524    0.0054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2152    0.8714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1836    0.9275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0343    2.7706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4134    2.1220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1028    1.7221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7846   -2.9853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9503   -2.2056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    4.0637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1871    2.6657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5640   -2.4423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6492   -4.3198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129    5.4683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    4.0703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4800   -3.6462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5652   -5.5237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929    5.4716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9806   -5.1869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
 12  2  1  6  0  0  0
  2 41  1  0  0  0  0
  3 13  2  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 40  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  6  0  0  0
 10 11  1  0  0  0  0
 10 16  1  6  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 46  1  0  0  0  0
 23 27  2  0  0  0  0
 23 47  1  0  0  0  0
 24 28  1  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 30  2  0  0  0  0
 26 50  1  0  0  0  0
 27 30  1  0  0  0  0
 27 51  1  0  0  0  0
 28 31  2  0  0  0  0
 28 52  1  0  0  0  0
 29 31  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70507909

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
717

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAABYAWAAAAAwYAAABYAAAAABQAAAHgQQCAAADCzl2AayCIPABgiIAiHSGAICAABgABAIiAHICIkKZjqgtTmXMAAk1gG4qAeYyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
benzyl (2S,5R,6S)-6-hydroxy-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,6S)-6-hydroxy-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>,6<I>S</I>)-6-hydroxy-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,6S)-6-hydroxy-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,6S)-3,3-dimethyl-6-oxidanyl-7-oxidanylidene-6-(2-phenylethanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,5R,6S)-6-hydroxy-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/C23H24N2O5S/c1-22(2)18(19(27)30-14-16-11-7-4-8-12-16)25-20(28)23(29,21(25)31-22)24-17(26)13-15-9-5-3-6-10-15/h3-12,18,21,29H,13-14H2,1-2H3,(H,24,26)/t18-,21+,23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DQJDESVLBRLUAN-ZEYPLWLESA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
440.14059304

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
440.5

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

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.14059304

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  16  6
12  2  6
20  22  8
20  23  8
21  24  8
21  25  8
22  26  8
23  27  8
24  28  8
25  29  8
26  30  8
27  30  8
28  31  8
29  31  8
9  32  6

$$$$