ContaminantDB: Showing structure for CHEM020050: Fenclofenac

65394
  -OEChem-10091914373D

29 30  0     0  0  0  0  0  0999 V2000
    1.9640   -0.4580    2.8475 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   -0.1501   -1.1728 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0508   -0.4365    0.6177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570   -2.9915   -0.5436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6254   -1.3584    1.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9985    0.3742   -0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697    0.5950    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3363   -0.9981   -1.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8260    1.4419   -0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5686    1.8835    0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727   -0.3695    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5247    2.7304   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3962    2.9512    0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2907   -0.3721    1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.3015   -1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2314   -1.7671   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155   -0.3044    0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640   -0.2337   -1.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -0.2352   -0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283   -1.5875   -1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8515   -0.9307   -1.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7099    1.2844   -1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998    2.0749    1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696    3.5616   -0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    3.9541    0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449   -0.3098   -1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4262   -0.3053    1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0727   -0.1823   -2.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1359   -3.4901    0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4 16  1  0  0  0  0
  4 29  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  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
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65394

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 -0.15
11 0.08
12 -0.15
13 -0.15
14 0.18
15 -0.15
16 0.66
17 -0.15
18 -0.15
19 0.18
2 -0.18
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.5
3 -0.17
4 -0.65
5 -0.57
6 -0.14
7 0.08
8 0.2
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 16 anion
6 11 14 15 17 18 19 rings
6 6 7 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0000FF7200000001

> <PUBCHEM_MMFF94_ENERGY>
52.9875

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17703498892283825420
10764073 3 11436111524471191075
11543360 7 18411427206981649188
11640471 11 17750520563781953836
12173636 292 18051124788127179581
12236239 1 17749108855117721084
12363563 72 18267286815742801303
12553582 1 18336539542812712987
12714826 92 17988646276601931746
12788726 201 18260545607026172433
13009979 54 17823960257026347930
13538477 17 18188762838696444600
13583140 156 17844786141476197434
14787075 74 17827352490858286312
15669948 3 18262228924557245089
15842332 3 17750219323354788706
16752209 62 18335124393864020675
16945 1 18339633426598633785
17357779 13 17987777718672485853
1813 80 18198348540471822079
18222031 100 18128809936258360079
200 152 17385726927895568707
20645476 183 18117555129003986293
20871999 31 18342449297505237893
21061003 4 16487255473767148464
21452121 199 18120361314537589813
23402539 116 18408326596722983366
23493267 7 18269552749792262448
23557571 272 18273500048202485460
23559900 14 18200307694436398398
23598288 3 18114738231826811827
23598291 2 17459739333364494098
23598294 1 18408880711659515011
238078 22 18042412489853288003
2748010 2 18127947875976089689
474 4 17023198093480470380
4921388 177 18271816657229752564
603831 33 17894625976311686626
6049 1 17775276171149691016
621550 5 17703518791035918184
633830 44 14332555825955077552
7615 1 17604693483367058920
77492 1 17749381517006156792
81228 2 18271797983197414969
88987 49 18266442227192228200

> <PUBCHEM_SHAPE_MULTIPOLES>
377.14
8.19
2.5
1.73
6.81
0.56
1.05
-2.22
-2.6
-4.71
-0.07
1.66
-0.3
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
793.279

> <PUBCHEM_SHAPE_VOLUME>
213.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM020050: Fenclofenac

Structure for CHEM020050: Fenclofenac