ContaminantDB: Showing structure for CHEM013885: 1,3-Propanediol, 2-ethyl-2-[(2-propenyloxy)methyl]-

12683
  -OEChem-10101916153D

30 29  0     0  0  0  0  0  0999 V2000
   -1.2686    0.2039   -0.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6173   -0.0948    0.2837 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3464    2.4133   -0.2949 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879   -0.0237   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1811   -1.3081   -0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1143    0.1189    0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3733   -0.0320    0.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3270    1.1795   -1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0597   -2.6273   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4572    0.2952    0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6258    0.3810   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6268   -0.5059   -0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898   -1.3452   -1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3466   -1.2514   -1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0657    1.0157    1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195   -0.7350    1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820    0.8839    1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -0.8691    1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050    1.2128   -1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577    1.1158   -1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1267   -2.6866    0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610   -3.4591   -0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8979   -2.7836    0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7189   -0.9970   -0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4378    2.6030   -0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369   -0.5772    1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4258    1.1991    1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6576    1.2212   -0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4502   -0.3863   -0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442   -1.3604    0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 24  1  0  0  0  0
  3  8  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12683

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
41
17
36
43
30
13
14
39
28
21
4
20
40
3
16
37
38
8
6
42
35
23
25
10
22
7
19
27
34
32
12
9
5
31
2
33
26
11
29
15
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
10 0.42
11 -0.29
12 -0.3
2 -0.68
24 0.4
25 0.4
28 0.15
29 0.15
3 -0.68
30 0.15
6 0.28
7 0.28
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0000318B00000001

> <PUBCHEM_MMFF94_ENERGY>
26.7827

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18409449167956162384
124424 183 17313103046698715577
12932764 1 17275101717925847489
14251717 144 18410856559935390231
14344429 50 17458067062083020340
14993402 34 18410301332660084844
15477762 27 18410576167353722095
20201158 50 18335141973154366971
20233049 118 13839977811739940103
20279233 1 18260834782932310483
20511035 2 17752217329345688800
20606313 2 18334013899756799573
20645477 70 18334293189201727007
21730867 7 17917990547015117819
23402539 116 18114731677521939301
23557571 272 17240478109899957887
3060560 45 18338526325430953804
3248919 1 18337121107159007489
58051976 378 18412824711919898199
581208 293 18413670205938138551

> <PUBCHEM_SHAPE_MULTIPOLES>
229.35
6.3
1.91
0.97
8.09
0.55
0
0.25
0.18
-1.42
-0.46
-0.29
-0.06
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
423.925

> <PUBCHEM_SHAPE_VOLUME>
143.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM013885: 1,3-Propanediol, 2-ethyl-2-[(2-propenyloxy)methyl]-

Structure for CHEM013885: 1,3-Propanediol, 2-ethyl-2-[(2-propenyloxy)methyl]-