ContaminantDB: Showing structure for CHEM043137: Ethyl-2-(ethoxymethylene-4,4-difluoro (acetoacetate)

53395411
  -OEChem-10101914553D

27 26  0     0  0  0  0  0  0999 V2000
   -1.8304    0.8820    1.5415 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784    2.6965    0.5330 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982   -1.3200   -0.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6188   -0.2412   -0.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307   -1.7124    0.8452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    2.3812   -1.2909 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711    0.3874   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630   -2.6397   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0831   -0.9924    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248    1.4799   -0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800    0.6378   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7972    0.4281    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1188   -2.8438   -0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013    1.4419    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9105   -0.5854    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0527   -3.3757   -0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8461   -2.7574    1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6258    0.9331    1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1019    1.1719   -0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204    1.6203   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8349   -2.1020   -0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0553   -2.7114   -1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5054   -3.8444   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650    0.8791   -0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6358   -1.3485    1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0946   -1.1068   -0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8370   -0.1021    0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  3  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 10 14  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53395411

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
78
36
61
32
37
65
62
53
44
64
35
57
49
33
38
26
52
19
15
21
55
63
24
42
60
46
50
76
66
12
9
30
45
80
58
56
17
7
67
47
23
59
27
10
41
25
74
2
77
16
70
28
73
34
54
8
5
40
69
72
71
18
75
51
48
4
14
6
68
3
31
11
79
81
43
29
39
22
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.34
10 0.49
11 -0.07
12 0.28
14 0.74
2 -0.34
20 0.15
3 -0.43
4 -0.36
5 -0.57
6 -0.57
7 0.03
8 0.28
9 0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
032EBFD300000001

> <PUBCHEM_MMFF94_ENERGY>
26.2062

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.304

> <PUBCHEM_SHAPE_FINGERPRINT>
13134695 92 17696181887704722599
14178000 15 17836925973003300815
14617773 55 18195541495453934413
15490181 7 18045782286765230926
16945 1 18270699622130101445
18410436 195 17910954969751340895
21041028 32 18121232136563725763
21296965 67 18194394730569814966
21501502 16 18337397153381861076
21524375 3 18190184472982261832
22112679 90 18193859229804856989
23402539 116 18341886450198599359
23419403 2 17699262650286880905
257057 1 17981323705265217263
2748010 2 17612034776482216484
3086196 2 18341324595862336002
58734987 24 18412824685590814631
7364860 26 17258220670521890821
81228 2 18336271240088781186

> <PUBCHEM_SHAPE_MULTIPOLES>
270.67
6
3.13
0.93
8.01
0.24
0.09
-3.15
0.28
-3.95
-0.21
-0.34
0.29
-0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
528.113

> <PUBCHEM_SHAPE_VOLUME>
162.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043137: Ethyl-2-(ethoxymethylene-4,4-difluoro (acetoacetate)

Structure for CHEM043137: Ethyl-2-(ethoxymethylene-4,4-difluoro (acetoacetate)