ContaminantDB: Showing structure for CHEM020780: Ethyl 2-oxopyrrolidin-2-ylacetate

109094
  -OEChem-10091915053D

25 25  0     0  0  0  0  0  0999 V2000
   -1.5293   -0.5588    1.9778 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    0.3167   -0.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390   -1.7525   -0.1773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9813   -0.5846   -0.3115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237    0.1877   -1.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6390    0.8337   -1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353    0.9988    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6471   -0.1502    0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0503   -1.5984   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4426   -1.0371   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288    0.9241    0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521    2.4206    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268   -0.4591   -2.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441    0.9348   -1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4688    0.1555   -1.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8191    1.7779   -1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5125    0.9355    0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420    1.9385    0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1235   -2.2900    0.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.1336   -1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108    0.5197    1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3500    0.7078   -0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174    2.9182    0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537    2.8365   -0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9172    2.6517    1.1359 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 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
109094

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
70
63
43
66
12
8
71
35
46
38
19
22
31
54
55
17
21
4
27
20
41
60
13
37
52
61
64
58
56
39
2
62
9
34
65
40
16
11
32
50
49
36
51
28
10
3
68
14
18
6
42
57
48
53
69
67
59
15
24
30
7
25
26
47
33
44
29
23
5
45

> <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>
4.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0001AA2600000001

> <PUBCHEM_MMFF94_ENERGY>
13.3969

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16878238488842487605
124424 183 17968364655473191354
15775835 57 17918556825410217345
16945 1 18120363264299618431
17357990 137 17058956371435351328
17834069 17 18268447856581014047
19837323 101 15625406617124116043
20645464 45 17748820808767291921
20653085 51 18270396079875135597
21130352 189 18265329504550783756
21947302 44 18335410240753240376
228727 97 17202760539559949125
25610 171 16950285087585095189
27216 239 17899127501649584328
369184 2 18410575054994044247
5084963 1 17631443475868227847
63268167 104 18201998807148263344
81228 2 17042610284864596146

> <PUBCHEM_SHAPE_MULTIPOLES>
224.37
4.44
1.94
1.26
1.3
0.32
0.27
2.09
-0.03
1.73
-0.03
-1.07
-0.03
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
442.958

> <PUBCHEM_SHAPE_VOLUME>
135.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM020780: Ethyl 2-oxopyrrolidin-2-ylacetate

Structure for CHEM020780: Ethyl 2-oxopyrrolidin-2-ylacetate