Bovine Metabolome Database: Showing structure for BMDB0002039 (2-Pyrrolidinone)

12025
  -OEChem-10042218593D

13 13  0     0  0  0  0  0  0999 V2000
   -2.0479    0.0086    0.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135    1.1205    0.0322 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242   -0.7051    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956    0.7667   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430   -1.2047   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284    0.0139   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5469   -0.8220    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2376   -1.2469   -0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0209    1.3780    0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694    0.9414   -1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2956   -2.0299    0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0193   -1.4998   -1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215    2.0758    0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12025

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
13 0.37
2 -0.73
4 0.3
5 0.06
6 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00002EF900000001

> <PUBCHEM_MMFF94_ENERGY>
5.2576

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9511160959130198490
16714656 1 18412270523414690206
20096714 4 18339363088149985004
21015797 1 9150297935869465678
21040471 1 18339643467904753924
29004967 10 18187652383533995089
5943 1 12849873049751931242

> <PUBCHEM_SHAPE_MULTIPOLES>
112.63
1.97
1.22
0.61
0.53
0.07
-0.01
-0.08
0.08
-0.26
-0.04
-0.05
0.03
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
221.406

> <PUBCHEM_SHAPE_VOLUME>
69.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0002039 (2-Pyrrolidinone)

Structure for BMDB0002039 (2-Pyrrolidinone)