ContaminantDB: Showing structure for CHEM044379: 1-cyanoallyl acetate

85891
  -OEChem-10101915443D

16 15  0     1  0  0  0  0  0999 V2000
    0.4369   -0.7727    0.3079 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8609    0.5721   -0.9170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856    2.4621    0.3685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6901   -0.0929   -0.2387 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9270   -0.7051    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576   -0.3346   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7421   -1.1356    0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6298    1.3333    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8649   -1.3265   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6804   -0.2221   -1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0596   -0.6559    1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386   -2.1896    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932   -1.0088    1.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7160   -0.7807    0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7351   -1.7582    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7837   -1.4156   -1.4580 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  6  2  0  0  0  0
  3  8  3  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
85891

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
4
6
8
12
1
9
7
3
11
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.43
11 0.15
15 0.15
16 0.15
2 -0.57
3 -0.56
4 0.62
5 -0.29
6 0.66
7 0.06
8 0.36
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00014F8300000002

> <PUBCHEM_MMFF94_ENERGY>
8.341

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18272640285849070507
20653091 64 17983305016844754555
21040471 1 17763751987847020136
23552333 60 17821443586363135770
23552423 10 18187369787697732266
23552449 1 18269832034457263856
23552449 11 18055912336589542675
29004967 10 18339363088255642579
5084963 1 17749390334637461758

> <PUBCHEM_SHAPE_MULTIPOLES>
168.5
3.75
1.89
0.76
0.29
1.33
-0.05
-2.35
-0.07
-0.56
0.25
0.14
0
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
320.343

> <PUBCHEM_SHAPE_VOLUME>
101.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044379: 1-cyanoallyl acetate

Structure for CHEM044379: 1-cyanoallyl acetate