ContaminantDB: Showing structure for CHEM003902: 1-Methyl-2-pyrrolidone

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13387
  -OEChem-10201915363D

16 16  0     0  0  0  0  0  0999 V2000
    1.0953   -1.7042    0.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109    0.5758    0.0065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    0.3643    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992    1.3470   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2120   -0.9910   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2782   -0.7974   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133    1.2054    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7445    0.5790   -0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424    0.3907    1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7776    1.6553   -1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867    2.2264    0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276   -1.2275   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5745   -1.7915    0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965    0.4539    0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8473    1.9166    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9668    1.7321   -0.9148 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  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  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
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13387

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
2 -0.66
4 0.3
5 0.06
6 0.57
7 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
0000344B00000001

> <PUBCHEM_MMFF94_ENERGY>
7.4873

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18049164667894629332
20096714 4 18412548699518926745
21040471 1 18338800151013030212
23552423 10 18261677077268298814
29004967 10 18115036302319692969
5943 1 13817201814674776733

> <PUBCHEM_SHAPE_MULTIPOLES>
133.21
2.08
1.71
0.61
0.39
0.42
0
-0.48
-0.07
0.18
0.02
-0.04
-0.03
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
260.874

> <PUBCHEM_SHAPE_VOLUME>
82.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM003902: 1-Methyl-2-pyrrolidone

Structure for CHEM003902: 1-Methyl-2-pyrrolidone