ContaminantDB: Showing structure for CHEM005602: ETHYL 2-FURANPROPIONATE

61450
  -OEChem-09042104593D

24 24  0     0  0  0  0  0  0999 V2000
    2.3287    0.7656    0.7500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083    0.4737   -0.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103   -1.6444    0.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062   -0.9193    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3970    0.0967   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0764   -0.3224    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759   -0.4910    0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115   -0.6774   -0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0727    0.0660   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203    0.2783   -0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953    1.1341    0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9742    1.2400   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5945   -1.7965   -0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6210   -1.2776    1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3152    0.4403   -1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026    0.9638    0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595   -1.5093   -1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2818   -0.7585   -0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2480   -0.2679    1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066    0.3363   -0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9745    2.0072    0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0273    0.9628   -0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7643    2.0794    0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7976    1.5969   -1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  2  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61450

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
96
49
5
104
107
12
26
100
31
89
20
102
7
46
34
48
27
75
113
24
109
84
55
39
44
45
69
43
95
112
65
110
37
92
4
79
40
28
33
93
23
9
35
60
32
2
111
52
63
80
68
86
72
6
50
83
16
97
101
56
98
105
29
76
3
61
53
47
77
17
30
21
103
108
8
87
14
58
90
41
78
36
70
15
82
59
88
106
91
51
71
22
11
54
94
81
13
25
85
10
74
38
19
64
57
42
18
73
67
62
99
66

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.28
10 -0.15
11 -0.01
17 0.15
2 -0.43
20 0.15
21 0.15
3 -0.57
4 0.18
5 0.06
6 -0.04
7 0.66
8 -0.15
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 acceptor
5 1 6 8 10 11 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>
0000F00A00000001

> <PUBCHEM_MMFF94_ENERGY>
6.0294

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18409445921061256277
11062470 55 18260267451568629279
11471102 20 17988926669637150460
11543360 7 17060046082316996837
12500047 106 18410292544545483110
12932764 1 15068616145259078446
13690532 89 11600003245653555613
14123238 8 17095526201690739237
14252887 29 11746933161990162944
14325111 11 18340207483342581922
14993402 34 15985384503596848461
15242439 84 18342463633910509542
18186145 218 18411981347171227559
200 152 16343986892348805235
20279233 1 18272375286662397110
20432913 95 10737287922519393725
20645477 56 18334295379102096669
20645477 70 17775292620990797862
20767249 442 18260264144306674267
21119208 17 17060619996868335076
212847 35 18261391118219247408
23402539 116 18342448244715549517
23402655 69 17917712396232350476
3060560 45 17561085795995551038
4028521 119 18412542081370254805
4047638 21 18409731746380784890
449060 50 18335143098398680263
4990 188 18131917043974129415
522135 26 17917430899965270318

> <PUBCHEM_SHAPE_MULTIPOLES>
229.35
9.66
1.23
0.75
6.33
0.08
-0.03
-3.6
-1.25
0.3
0.11
-0.32
-0.01
0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
460.171

> <PUBCHEM_SHAPE_VOLUME>
136.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005602: ETHYL 2-FURANPROPIONATE

Structure for CHEM005602: ETHYL 2-FURANPROPIONATE