ContaminantDB: Showing structure for CHEM005549: ETHYL ACETOACETATE ETHYLENEGLYCOL KETAL

80865
  -OEChem-10091915303D

26 26  0     0  0  0  0  0  0999 V2000
    0.9567    1.0724   -0.7427 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8997   -0.3240    0.8939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6794   -0.1708   -0.4903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017   -1.5124    1.2602 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4775   -0.2401   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -1.2611   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3399    1.8500    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3617    0.8456    1.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6826   -0.4948   -1.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8263   -1.0219    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8770    0.1563    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7086    1.1008   -0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7261   -2.2788   -0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465   -1.2474   -1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6343    2.6679    0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3361    2.2636    0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9918    1.1574    2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591    0.6324    1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154   -0.4106   -2.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695    0.2428   -1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1146   -1.4838   -1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4447   -0.7593    0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6165    0.6380    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6337    1.3729   -0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1465    2.0135   -0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9614    0.6400   -1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  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
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
80865

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.56
10 0.66
11 0.28
2 -0.56
3 -0.43
4 -0.57
5 0.56
6 0.06
7 0.28
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 4 acceptor
5 1 2 5 7 8 rings

> <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>
00013BE100000001

> <PUBCHEM_MMFF94_ENERGY>
19.8906

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.338

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13872398454231290852
12725867 57 17917711245465951764
12932764 1 18410295822148744959
13571099 52 17773857856794498193
13839132 238 18118684550403975868
14648413 74 18264500648613544244
15775835 57 17167868547565062093
16945 1 18271530796996356927
18186145 218 18273495650704307933
201361 129 15285644256913599404
20233049 118 18187365381045547156
20653085 51 18201725071939931899
21130352 189 18272937111202453072
21922407 69 15721070815962509702
21947302 44 18130499816551630393
230 275 18342166770034406689
2748010 2 18199475543731338695
3060560 45 17845644838250059199
5084963 1 18341060708549901111

> <PUBCHEM_SHAPE_MULTIPOLES>
223.48
4.44
1.6
1.28
4.29
0.39
-0.24
0.87
1.37
-0.49
-0.1
-0.29
-0.06
0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
441.011

> <PUBCHEM_SHAPE_VOLUME>
134.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005549: ETHYL ACETOACETATE ETHYLENEGLYCOL KETAL

Structure for CHEM005549: ETHYL ACETOACETATE ETHYLENEGLYCOL KETAL