24856237
  -OEChem-04242402122D

 44 45  0     1  0  0  0  0  0999 V2000
    2.7929    2.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1730    0.1116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    3.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -1.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1730    2.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -3.4401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.5599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    1.5599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.5599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5000    0.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2071   -0.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -0.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -0.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2071    2.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -1.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -1.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8801   -0.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6554    3.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -3.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    1.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.9629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.8430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.6161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030   -0.6301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970   -0.6301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030   -2.2501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970   -2.2501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4417   -1.0339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3186   -1.0339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3186   -0.1571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0938    3.5017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0938    4.3785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2170    4.3785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560   -4.4770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030   -4.2501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760   -3.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 15  1  0  0  0  0
  2 22  1  0  0  0  0
  3 18  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  2  0  0  0  0
  5 18  2  0  0  0  0
  6 21  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  2  0  0  0  0
 17 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 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>
24856237

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
515

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAABYAAAAAAAwAAAAAAAAAAABAAAAHgAIAAAADYyBmAIyDoIABACIAiFSGACCCAAgIAAaiAGGDIgMZjKEtTuUMChkxDEIqAeY2POOoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H20N2O6/c1-10(2)16(11-6-8-12(22-3)9-7-11)13(19)17(14(20)23-4)18(16)15(21)24-5/h6-10H,1-5H3/t16-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MFCNPPLTGGUOKM-INIZCTEOSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
336.13213636

> <PUBCHEM_MOLECULAR_FORMULA>
C16H20N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
336.34

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

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

> <PUBCHEM_CACTVS_TPSA>
85.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.13213636

> <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>
12  16  8
12  17  8
16  19  8
17  20  8
19  21  8
20  21  8
9  10  6

$$$$