ContaminantDB: Showing structure for CHEM004666: ALLYL PROPIONATE

61319
  -OEChem-09042102063D

18 17  0     0  0  0  0  0  0999 V2000
   -0.2235   -0.3836   -0.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    1.3958    0.0887 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0578   -0.8856    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4589   -0.3176    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0042    0.1969   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326    0.5205   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5892   -0.2677   -0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5987   -0.2587    0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506   -1.5583    0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910   -1.4488   -0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597    0.2477    1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985   -1.1242    0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6967    0.3581   -0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497    1.1082    0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2210    1.2002   -1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808   -0.8791   -1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4879   -0.8529    0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5583    0.3355    1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  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 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61319

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
25
4
2
21
9
24
15
27
16
22
28
11
10
5
13
17
3
20
7
12
8
23
19
18
14
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
16 0.15
17 0.15
18 0.15
2 -0.57
3 0.06
5 0.66
6 0.42
7 -0.29
8 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 4 hydrophobe
1 8 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>
0000EF8700000001

> <PUBCHEM_MMFF94_ENERGY>
3.0025

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17988923357879839750
11062470 55 13902188179428450659
12897270 3 8070024475966604471
12932764 1 18340194245920871503
14325111 11 18410011052594163879
14390081 3 8646767794242401855
21293036 1 13695593256099849787
29004967 10 18411697651997150722
3248919 1 16917073282574905741
5460574 1 9655573024004086294

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
5.94
0.97
0.66
1.25
0.19
-0.01
-1.21
-0.71
-0.35
-0.02
0.18
-0.02
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
278.294

> <PUBCHEM_SHAPE_VOLUME>
97.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM004666: ALLYL PROPIONATE

Structure for CHEM004666: ALLYL PROPIONATE