ContaminantDB: Showing structure for CHEM043803: Fenproporex

61810
  -OEChem-03112018263D

30 30  0     1  0  0  0  0  0999 V2000
    1.6880    0.2867    0.7984 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1870   -0.1185   -0.9863 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4137    0.0587    0.1108 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7499    0.3803    1.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125    0.2150    0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850   -1.3884   -0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8047    0.0496   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997    1.2942   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7506   -1.0129    0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1338    0.2874    0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9583    1.1415   -0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0091   -1.1655   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6129   -0.0883   -0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2807    0.0602   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3387    0.7266   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6546    1.4110    1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6899   -0.2531    1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    1.2446    1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5808   -1.6442   -0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5752   -2.0999    0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959   -1.5793   -1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7364    0.7003   -0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423   -0.9860   -0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1966    2.2549   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2942   -1.8570    1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    1.3159    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2178   -0.3756    1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4283    1.9800   -1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5197   -2.1226   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5929   -0.2070   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  3  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  2  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61810

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.9
10 0.2
11 -0.15
12 -0.15
13 -0.15
14 0.36
18 0.36
2 -0.56
24 0.15
25 0.15
28 0.15
29 0.15
3 0.27
30 0.15
4 0.14
5 -0.14
7 0.27
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
1 2 acceptor
6 5 8 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000F17200000002

> <PUBCHEM_MMFF94_ENERGY>
21.0839

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18334862735560056187
10912923 1 16950276313151402496
11401426 45 13551188900787236474
117890 112 15863786193051065852
12507557 5 12251906988312705871
13288520 33 14549019879190818224
13690532 89 17632860832661699120
1420 363 17346883360093409326
14251718 22 18409450310654846382
14350574 20 17632577183919872626
14528608 73 17895196640732993468
14573314 32 18410015403707446854
15048467 5 15502094155181857572
15242439 84 18342174470958195736
17834072 33 17821728364428127314
17834072 8 18343585140419145302
17834076 25 16225765220550641992
17870717 6 18341619213074969263
19489759 90 18260264148833802216
200 152 16702302347289229082
20300324 65 18186800283850973149
20325693 3 18335137596767133105
20645477 56 18260828155782039261
20645477 70 18200877258476367238
21150785 3 18336270136862253308
2297311 6 18411704296359153773
23402539 116 18040427802676908271
23557571 272 18412267207468225453
23559900 14 18341324595656816024
23590187 198 14189578533376617900
300161 21 16660358199715193840
42788 4 17676488354556047112
449060 50 13912323473692758704
49783359 22 12895353278956918324
542803 24 16950281806398625952

> <PUBCHEM_SHAPE_MULTIPOLES>
278.15
12.22
1.17
0.94
15.66
0.1
-0.03
-0.45
3.75
-1.24
0.1
0.12
-0.05
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
555.197

> <PUBCHEM_SHAPE_VOLUME>
162.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043803: Fenproporex

Structure for CHEM043803: Fenproporex