24856313
  -OEChem-04252412192D

 44 46  0     1  0  0  0  0  0999 V2000
    3.8317    1.5170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2119   -0.6384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9871    2.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9871   -1.8631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2119    1.2582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388   -0.1901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388    0.8099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5388   -0.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388   -0.1901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9511    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388    0.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388   -1.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2460   -0.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4049   -1.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728   -1.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2460    1.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4049   -2.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728   -2.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388   -3.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9190   -1.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6942    3.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8203   -0.7425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4880    0.9289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989    1.1853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989   -1.5655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4880   -1.3091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    0.9164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    0.2451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -0.6253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -1.2965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9418   -1.3801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359   -1.3801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9418   -3.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359   -3.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388   -3.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4806   -1.7839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3574   -1.7839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3574   -0.9071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1326    2.7517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1326    3.6285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2558    3.6285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 16  1  0  0  0  0
  2 23  1  0  0  0  0
  3 19  1  0  0  0  0
  3 24  1  0  0  0  0
  4 16  2  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  1  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  0  0  0  0
 18 21  2  0  0  0  0
 18 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24856313

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
525

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAABYAYAAAAAwAAAAAAAAAAABAAAAHgAIAAAADYiBmAIyCIIABACIAiFSGACCAAAgAAAaiAGABIgIYDKAlTGUIAhghCAIiAcYiMCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
dimethyl (3S)-3-cyclopentyl-4-oxo-3-phenyl-diazetidine-1,2-dicarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(3S)-3-cyclopentyl-4-oxo-3-phenyldiazetidine-1,2-dicarboxylic acid dimethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
dimethyl (3<I>S</I>)-3-cyclopentyl-4-oxo-3-phenyldiazetidine-1,2-dicarboxylate

> <PUBCHEM_IUPAC_NAME>
dimethyl (3S)-3-cyclopentyl-4-oxo-3-phenyldiazetidine-1,2-dicarboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dimethyl (3S)-3-cyclopentyl-4-oxidanylidene-3-phenyl-1,2-diazetidine-1,2-dicarboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S)-3-cyclopentyl-4-keto-3-phenyl-diazetidine-1,2-dicarboxylic acid dimethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H20N2O5/c1-23-15(21)18-14(20)17(13-10-6-7-11-13,19(18)16(22)24-2)12-8-4-3-5-9-12/h3-5,8-9,13H,6-7,10-11H2,1-2H3/t17-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZRHWCAFAIHTQKD-QGZVFWFLSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
332.13722174

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
332.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)N1C(=O)C(N1C(=O)OC)(C2CCCC2)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)N1C(=O)[C@](N1C(=O)OC)(C2CCCC2)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
76.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.13722174

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
15  17  8
15  18  8
17  20  8
18  21  8
20  22  8
21  22  8
9  15  5

$$$$