70511683
  -OEChem-05062403132D

 60 63  0     1  0  0  0  0  0999 V2000
    4.0097    5.4520    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2365    1.2487    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715   -0.7731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8764   -2.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5236   -1.5283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442    0.4301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4545    3.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1266    3.3263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854   -0.0604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715    1.6524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854    0.9396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8242    0.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2365   -0.3694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2771    0.9438    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2771   -0.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6333    1.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6333   -0.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5455   -1.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6050    1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994    2.1041    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1854   -3.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9329    1.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1602    3.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5162   -3.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721    0.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    2.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8252   -4.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5381   -3.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056    0.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1561   -5.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8690   -4.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7153    4.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780   -5.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1542    1.7794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7981   -0.8078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041    0.7071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977    0.5258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1349    1.3919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2688    1.5290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2688   -0.6497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1349   -0.5126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977    0.3535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7332    2.2509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7377    1.5055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5671   -3.5032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7328   -2.7236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096    0.4425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    3.1543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4317   -4.8377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3465   -2.9602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440    0.0265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233    2.7383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008    1.1743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3477   -6.0416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2625   -4.1641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2767    4.4802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0720    5.2506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7631   -5.7048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  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 21  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 23  1  0  0  0  0
  7 34  1  0  0  0  0
  8 23  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
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 45  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  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 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 46  1  0  0  0  0
 21 24  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  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 32  1  0  0  0  0
 27 51  1  0  0  0  0
 28 33  2  0  0  0  0
 28 52  1  0  0  0  0
 29 31  2  0  0  0  0
 29 53  1  0  0  0  0
 30 31  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 32 35  2  0  0  0  0
 32 56  1  0  0  0  0
 33 35  1  0  0  0  0
 33 57  1  0  0  0  0
 34 58  1  0  0  0  0
 34 59  1  0  0  0  0
 35 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70511683

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
827

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABEAAAAAAAAAAAAAABYAWAAAAAwYAAABYAAAAABQAAAHgYQAAAADSjl2EayCIPABAiIAiHSGAACAABgABAIiIGICIgKZj6otTmXMAAm9gG4qAeYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H25ClN2O6S/c1-25(2)19(24(32)33-13-15-9-5-3-6-10-15)28-21(30)18(22(28)35-25)27-20(29)17(23(31)34-14-26)16-11-7-4-8-12-16/h3-12,17-19,22H,13-14H2,1-2H3,(H,27,29)/t17?,18?,19-,22+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NBLZLFDZPHCUSL-UEWYOLLUSA-N

> <PUBCHEM_XLOGP3>
4

> <PUBCHEM_EXACT_MASS>
516.1121854

> <PUBCHEM_MOLECULAR_FORMULA>
C25H25ClN2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
517.0

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

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

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
516.1121854

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  3
11  36  6
13  18  6
20  19  3
22  25  8
22  26  8
24  27  8
24  28  8
25  29  8
26  30  8
27  32  8
28  33  8
29  31  8
30  31  8
32  35  8
33  35  8

$$$$