ContaminantDB: Showing structure for CHEM009178: Allyl glycidyl ether

7838
  -OEChem-09292109573D

18 18  0     1  0  0  0  0  0999 V2000
   -2.6847   -0.9774   -0.2151 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573    0.1292    0.3149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9268    0.0222    0.4509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3079    0.2984   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7392    0.5116   -0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099    0.5630   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254    0.1300    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7661   -0.6769   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7536   -0.0597    1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0983    0.3583    0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4508    0.9250   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829    1.6050   -0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7543    0.0959   -1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5993    0.1451   -1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6072    1.6566   -0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9459    0.5022    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6287   -0.9534    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947   -1.0738   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  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
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 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>
7838

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
24
20
28
27
2
23
16
25
4
19
21
1
30
6
26
9
5
29
17
8
22
18
14
7
13
10
12
15
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.3
10 0.1
11 0.1
16 0.15
17 0.15
18 0.15
2 -0.56
3 -0.05
4 -0.05
5 0.38
6 0.42
7 -0.29
8 -0.3
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00001E9E00000003

> <PUBCHEM_MMFF94_ENERGY>
11.4255

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410293609707577728
12932764 1 14273731906033726297
14325111 11 18412262860934525648
177051 138 18202283619256625262
21293036 1 14273462478608897628
22485316 2 18410569578921317274
23402539 116 17775278340846984845
3248919 1 16916797300439522709
5460574 1 8862947173220119944

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
6.68
0.84
0.69
1.64
0.07
-0.01
1.28
0.06
-0.03
0.06
0.04
-0.02
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
283.01

> <PUBCHEM_SHAPE_VOLUME>
97.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009178: Allyl glycidyl ether

Structure for CHEM009178: Allyl glycidyl ether