ContaminantDB: Showing structure for CHEM043098: Benzaldehyde, 4-[(3-fluorophenyl)methoxy]-

880119
  -OEChem-10101914543D

28 29  0     0  0  0  0  0  0999 V2000
    5.0597   -2.0025   -0.1319 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536    0.0829    0.4005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2951   -0.3392    0.5120 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068    0.3575   -0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625    0.3889   -0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930    0.0401    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0218   -0.8314   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9168    1.5170    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8253    0.2898   -1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1411   -0.2517    1.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0536   -0.0439   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3643   -0.8609   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2593    1.4876    0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056    0.2478   -1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5214   -0.2938    1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9831    0.2985    0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4928   -0.0868   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6274    1.3894   -1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -0.3502   -1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5501   -1.7413   -0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621    2.4482    0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288    0.5254   -1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320   -0.4467    2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7410    2.3902    0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6063    0.4454   -2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1630   -0.5230    1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0284    0.2753    0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8533    0.1203   -1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  8 13  2  0  0  0  0
  8 21  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
 10 15  2  0  0  0  0
 10 23  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
880119

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.19
10 -0.15
11 0.09
12 0.19
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.42
2 -0.36
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.06
3 -0.57
4 -0.14
5 0.42
6 0.08
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
6 4 7 8 12 13 16 rings
6 6 9 10 11 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
000D6DF700000001

> <PUBCHEM_MMFF94_ENERGY>
49.0436

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 17988924492257705392
10912923 1 17417813962854389123
11287383 113 18410292549209254363
12107183 9 17125943992745887763
12236239 1 17489587865933988711
12390115 104 17096357334077334285
12616971 3 17703502246616269573
12916748 109 17022900155356024309
13167372 99 18060144193757876289
13167823 11 18201715171613339358
13533116 47 18202282481359505506
13862211 1 16226045635208461995
14123238 8 15698283317507840193
1420 363 17530966891139907907
14386348 63 17967251996565380798
14573314 32 17821725001009792422
15042514 8 16515979185031510819
15242439 84 17821447954128565403
17834072 33 17846213392908824343
17844677 252 18408608041181703357
19050596 39 16988840588073133190
19141452 34 18260551168851006507
200 152 18272086089292121297
20279233 1 18041001751777882418
20645477 70 18410854331164043622
21065201 7 17095517392380622848
21267235 1 18273219664864678302
220451 1 18201441410540063807
2215653 11 17894628141133433255
2297311 6 17095527270884369261
23175994 123 18187085066000299509
23402539 116 17240756316227298975
23536379 177 18343301457834590633
23557571 272 17313104094865979999
23559900 14 17240491346266587996
239999 70 17967816055258733010
26918003 58 18410575106343670008
2838139 119 18129659674480203697
300161 21 17346873468324920628
34797466 226 17168155541690890694
351380 180 18408884048886319213
3545911 37 18411699919950964036
474 4 17701245070184577128
5374978 207 16558749014192740170
542803 24 17275387616133368925
573450 72 16845570898453026734
59755656 215 17385438796041543483
9971528 1 18186240645159263844

> <PUBCHEM_SHAPE_MULTIPOLES>
330.84
13.63
1.17
1.05
4.52
0.11
0.02
1.87
1.06
-2.12
0.01
0.81
-0.03
0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
711.007

> <PUBCHEM_SHAPE_VOLUME>
183.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043098: Benzaldehyde, 4-[(3-fluorophenyl)methoxy]-

Structure for CHEM043098: Benzaldehyde, 4-[(3-fluorophenyl)methoxy]-