ContaminantDB: Showing structure for CHEM045777: Methyl-5-oxopyrrolidine-2-carboxalate

500249
  -OEChem-10101916403D

19 19  0     1  0  0  0  0  0999 V2000
    2.2836   -0.4654   -0.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0351    0.8168    0.3527 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0878    1.4593    0.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0566    0.5246   -0.8646 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0645   -0.3720   -0.8620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4409   -1.5805   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165   -1.0175    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0068    0.2083    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785    0.3345   -0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4415    0.0920    0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3534   -0.5924   -1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3305   -2.1263    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9101   -2.2841   -0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0932   -0.7085    1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3291   -1.7303    0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333    1.3315   -1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2172    0.2989    1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    1.0017   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458   -0.6463    0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
500249

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
5
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.28
16 0.37
2 -0.57
3 -0.57
4 -0.73
5 0.36
7 0.06
8 0.57
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 4 donor
5 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0007A21900000001

> <PUBCHEM_MMFF94_ENERGY>
18.3208

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 9151178636098732514
15310529 11 16443340949552747934
16945 1 17894916191530831879
20645464 45 18343581858795274534
20653085 51 16343717520558292881
21040471 1 18335154084930447695
23235685 24 18342453716525087336
23552423 10 17678179510455182942
29004967 10 18413110567541477162
369184 2 17060336357323163054
5084963 1 17846216704275978907

> <PUBCHEM_SHAPE_MULTIPOLES>
183.21
4.15
1.27
0.86
2.07
0.18
0.04
-0.69
-1.08
-0.3
-0.09
-0.09
0.05
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
370.054

> <PUBCHEM_SHAPE_VOLUME>
108.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045777: Methyl-5-oxopyrrolidine-2-carboxalate

Structure for CHEM045777: Methyl-5-oxopyrrolidine-2-carboxalate