ContaminantDB: Showing structure for CHEM045534: methyl 2-oxopyrrolidin-1-acetate

108835
  -OEChem-10101916303D

22 22  0     0  0  0  0  0  0999 V2000
   -1.4838   -1.9942   -0.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137    0.3312   -0.4687 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251   -0.6134    1.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158    0.2251   -0.4562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1553    1.5243   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6394    1.3238    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7526   -0.1433    0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6007   -0.7923   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5774    0.0357   -1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180   -0.1364    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9135    0.2394    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577    2.2876   -0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6263    1.7694    0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1875    1.4906   -0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0476    2.0029    0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7072   -0.5759    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072   -0.2792    1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5638   -0.8746   -1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.9038   -1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8003    0.6434   -0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027   -0.8062    0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119    0.8320    1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
108835

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
6
17
13
5
9
3
8
14
7
15
4
10
11
2
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.66
11 0.28
2 -0.43
3 -0.57
4 -0.66
5 0.3
7 0.06
8 0.57
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 acceptor
5 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001A92300000001

> <PUBCHEM_MMFF94_ENERGY>
16.0341

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18343020020995763809
11031198 65 16128383644399863324
12932764 1 17821720629234329300
13024252 1 15140678068782081949
13839132 238 17986965041666176541
15775835 57 18335704892737107705
20645464 45 18060143115256360741
20871998 184 18201164355269667863
21040471 1 18268441143979660271
21061003 4 14851892438947133220
23235685 24 17917429783110476833
23402539 116 18273205409672979333
23552423 10 17900549178910974309
3248919 1 18341606023546745550
369184 2 18334293150035227437
75552 356 18410575110469857989

> <PUBCHEM_SHAPE_MULTIPOLES>
203.79
5.2
1.39
0.89
4.25
0.2
0
-0.84
-1.1
-1.12
0.04
0.19
0.04
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
405.184

> <PUBCHEM_SHAPE_VOLUME>
122.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045534: methyl 2-oxopyrrolidin-1-acetate

Structure for CHEM045534: methyl 2-oxopyrrolidin-1-acetate