ContaminantDB: Showing structure for CHEM004415: Methyl phenkapton

62519
  -OEChem-10091907393D

28 28  0     0  0  0  0  0  0999 V2000
    1.9006   -2.9177    0.3164 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4992    2.6835   -0.5804 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3196   -0.1013    1.4906 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682   -0.2716    1.8507 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6372   -0.1803    0.3242 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7388    0.1074   -0.0794 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4733    1.5658   -0.7699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2184   -0.8270   -1.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0725   -0.2110    0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007    0.0054    0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5819   -1.3420    0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6676    1.0340    0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668    1.1480   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6811   -1.2280   -0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2736    0.0171   -0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7781    2.7580   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2455   -2.2403   -1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982    0.9951    0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6550   -0.7465   -0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    1.9226    1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0895   -2.0986   -1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1296    0.0909   -1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8458    2.9737   -0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2153    3.5802   -0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4999    2.6744    0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5433   -2.6583   -1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2491   -2.6073   -1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9518   -2.5637   -0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62519

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.46
11 0.18
12 -0.15
13 0.18
14 -0.15
15 -0.15
16 0.28
17 0.28
2 -0.18
20 0.15
21 0.15
22 0.15
3 -0.48
4 -0.33
5 -0.68
6 1.47
7 -0.55
8 -0.55
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 9 11 12 13 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>
0000F43700000001

> <PUBCHEM_MMFF94_ENERGY>
26.5551

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10759866 29 18272368685050035934
11543360 7 18341612654622848464
12363563 72 15123498190733795665
12553582 1 16917346992103221451
12670546 177 18273217538075060484
12707595 3 16128367194638086131
12730499 353 18260559934478279650
12788726 201 17131563743205226385
14251757 5 18202283628337124619
16752209 62 16414914132910184139
18186145 218 17704064101590381171
18915474 69 17775289373995274542
20645477 70 18200603501233821894
20693207 138 17417518224750179169
20871999 31 18201154476865888259
21709351 56 18410296887337291454
21864079 5 17459463356331251857
22393880 68 18343585135881695334
23402655 69 18411986823666142544
2838139 119 18189057667644902684
3060560 45 18410018736802651686
312425 83 18411983520498799140
5281201 14 18336271136872273068
58051976 100 18131068277333123363
59027123 10 18411699863599294556
633830 44 17967534540857053634

> <PUBCHEM_SHAPE_MULTIPOLES>
357.25
11.73
2.81
1.39
6.22
0.35
-0.3
3.94
3.38
-0.94
0.71
0.39
-0.3
-0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
640.116

> <PUBCHEM_SHAPE_VOLUME>
234.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM004415: Methyl phenkapton

Structure for CHEM004415: Methyl phenkapton