ContaminantDB: Showing structure for CHEM045049: 1-butoxy-2,3-difluorobenzene

2782939
  -OEChem-10101916073D

25 25  0     0  0  0  0  0  0999 V2000
   -0.8840   -1.9903   -0.3964 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4357   -1.6056    0.4918 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584    0.1634   -0.8834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0438   -0.1938   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2066    0.2821    0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042    0.6662   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4290   -0.6054    0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5236    0.3534   -0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3391   -0.7460   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941    1.6451   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6436   -0.5512    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2988    1.8402    0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1233    0.7418    0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3286   -0.1816   -1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.2381   -0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9102    0.2816    1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4690    1.3133    0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134    0.6481    0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0134    1.7030   -0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2080   -1.6380    0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7711   -0.6046   -0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2499   -0.2456    1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646    2.5087   -0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6732    2.8469    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1392    0.8932    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2782939

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.19
10 -0.15
11 0.19
12 -0.15
13 -0.15
2 -0.19
23 0.15
24 0.15
25 0.15
3 -0.36
6 0.28
8 0.08
9 0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 7 hydrophobe
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
002A76DB00000001

> <PUBCHEM_MMFF94_ENERGY>
25.7833

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18339932532199634869
12251169 10 18412262844066035836
124424 183 17846491513780100320
13024252 1 14779266393461536125
13214271 11 18201435861363397381
13897977 58 18410579521960817052
14420673 8 18049442540111911618
15219456 202 17845662447499843454
16945 1 18266198179167241717
17804303 29 18412830196334568228
19422 9 18041003955444303844
20279233 1 17918277528414117884
20645464 45 17989209230718490676
20645477 70 12901818382091467216
20828058 44 18409446960648972784
20871998 184 18272375295210010647
21650355 55 18410293640015195345
2297311 6 18271539636777699580
23402539 116 18201429299159472653
2748010 2 18196394532347331151
42 15 18408603639546482898
43471831 8 18334296422632125803
5706482 22 18341330007368063711
573450 72 18260541191673321472

> <PUBCHEM_SHAPE_MULTIPOLES>
247.12
8.36
1.64
0.76
12.54
0.16
0.01
1.18
-2.33
-1.68
-0.02
0.09
-0.01
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
500.707

> <PUBCHEM_SHAPE_VOLUME>
145.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045049: 1-butoxy-2,3-difluorobenzene

Structure for CHEM045049: 1-butoxy-2,3-difluorobenzene