24856238
  -OEChem-05092416582D

 40 41  0     1  0  0  0  0  0999 V2000
    2.7929    1.5170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1730   -0.6384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    2.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -1.8631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1730    1.2582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.1901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.8099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.1901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5000   -0.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2071   -0.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -1.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -1.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2071    1.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -2.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -2.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -3.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8801   -1.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6554    3.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800   -0.1901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.2129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.5930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.3661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030   -1.3801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970   -1.3801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030   -3.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970   -3.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -3.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4417   -1.7839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3186   -1.7839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3186   -0.9071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0938    2.7517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0938    3.6285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2170    3.6285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 14  2  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 15 18  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  2  0  0  0  0
 16 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24856238

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
473

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAABYAAAAAAAwAAAAAAAAAAABAAAAHgAIAAAADYiBmAIyCIIABACIAiFSGACCAAAgAAAaiAGABIgIYDKAlTGUIAhghCAIiAcYiMCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(3S)-4-oxo-3-phenyl-3-propan-2-yldiazetidine-1,2-dicarboxylic acid dimethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
dimethyl (3<I>S</I>)-4-oxo-3-phenyl-3-propan-2-yldiazetidine-1,2-dicarboxylate

> <PUBCHEM_IUPAC_NAME>
dimethyl (3S)-4-oxo-3-phenyl-3-propan-2-yldiazetidine-1,2-dicarboxylate

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18N2O5/c1-10(2)15(11-8-6-5-7-9-11)12(18)16(13(19)21-3)17(15)14(20)22-4/h5-10H,1-4H3/t15-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XTEUDLFCDXLLCT-HNNXBMFYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
306.12157168

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
306.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1(C(=O)N(N1C(=O)OC)C(=O)OC)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[C@@]1(C(=O)N(N1C(=O)OC)C(=O)OC)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
76.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
306.12157168

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
11  15  8
11  16  8
15  18  8
16  19  8
18  20  8
19  20  8
8  9  6

$$$$