ContaminantDB: Showing structure for CHEM004644: ALLYL CROTONATE

5354763
  -OEChem-10091915103D

19 18  0     0  0  0  0  0  0999 V2000
   -0.6614   -0.2579   -0.1834 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496    1.6841    0.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8828    0.4885   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183   -0.4590   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725    0.4752   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0074    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0231   -0.4555   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0771   -0.8664    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0162   -0.6166    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702    1.0333    0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8721    1.2090   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227   -1.5165   -0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0469    1.0697    0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0398   -1.0393   -1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7414   -0.5596   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8251   -1.9218   -0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6229   -0.7724    1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8186   -1.3185    0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0477   -0.0573    1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5354763

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
5
16
2
3
20
12
13
10
7
18
21
4
11
17
6
8
14
15
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
12 0.15
13 0.15
14 0.15
18 0.15
19 0.15
2 -0.57
3 0.42
4 -0.14
5 0.71
6 -0.29
7 -0.29
8 0.14
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 8 hydrophobe
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051B50B00000001

> <PUBCHEM_MMFF94_ENERGY>
8.4206

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18060137647821054206
11062470 55 12823297900942662851
12032990 46 18411140212439420838
12932764 1 16844996944919909220
14252887 29 18131078112492070918
14325111 11 18408602556513195276
14390081 3 8574717905491750039
18342897 55 8142086429433222473
20871998 22 18130234739849733430
21119208 17 15213019349267268403
21293036 1 13479134605294721731
22485316 2 18335414664527396202

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
7.36
1.08
0.65
0.44
0.33
-0.01
-2.97
-0.62
-0.19
-0.05
0.17
-0.04
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
322.344

> <PUBCHEM_SHAPE_VOLUME>
108.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM004644: ALLYL CROTONATE

Structure for CHEM004644: ALLYL CROTONATE