T3DB: Showing structure for T3D1705: Methyl cyanoacrylate

8711
  -OEChem-10171908083D

13 12  0     0  0  0  0  0  0999 V2000
   -1.0698    0.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627   -1.3309   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    1.4484    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609   -0.4077   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7192   -0.5747   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673    1.2296    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065   -1.8232    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067    0.5397   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9447    0.8302   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5733    2.3177    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9433    0.8299    0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5654   -2.6988    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767   -2.0106    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  2  0  0  0  0
  3  8  3  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8711

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
12 0.15
13 0.15
2 -0.57
3 -0.56
4 0.71
5 0.08
6 0.28
7 -0.3
8 0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
1 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0000220700000001

> <PUBCHEM_MMFF94_ENERGY>
12.2689

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18342455962824884953
16714656 1 17979639266378466774
20096714 4 18338798918378326888
21040471 1 18410573972287739204
23552423 10 18408601431332341287
23552449 1 17330553662437152994
24536 1 18338780248155673059
5084963 1 18057614359098653264

> <PUBCHEM_SHAPE_MULTIPOLES>
147.92
3.09
1.82
0.58
1.14
0.19
0
-1.26
0
-0.61
0
-0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
283.565

> <PUBCHEM_SHAPE_VOLUME>
89.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D1705: Methyl cyanoacrylate

Structure for T3D1705: Methyl cyanoacrylate