ContaminantDB: Showing structure for CHEM012948: 4-Pentenenitrile

11604
  -OEChem-09292107143D

13 12  0     0  0  0  0  0  0999 V2000
    2.1163   -1.0524   -0.0590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047    1.0048   -0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170    1.1653    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151    0.0137    0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4985   -0.0745    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1120   -1.0569   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675    0.7215   -1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125    1.9756   -0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6863    1.4812    1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212    1.9642   -0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6329    0.1969    1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6918   -1.7306    0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337   -1.2802   -1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  2  0  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11604

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
8
7
9
3
5
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.56
11 0.15
12 0.15
13 0.15
2 0.14
3 0.2
4 -0.29
5 0.36
6 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 6 hydrophobe

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00002D5400000001

> <PUBCHEM_MMFF94_ENERGY>
0.9043

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9655577404770566321
16714656 1 18116718400280507197
18185500 45 18054787544568166615
23552449 11 18264753531945401809
24536 1 18339626910800806513
29004967 10 18262800794973208401

> <PUBCHEM_SHAPE_MULTIPOLES>
118.5
2.93
1.35
0.66
0.12
0.03
0
-1.34
0
-0.14
0.07
0.08
0.04
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
210.408

> <PUBCHEM_SHAPE_VOLUME>
75

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM012948: 4-Pentenenitrile

Structure for CHEM012948: 4-Pentenenitrile