ContaminantDB: Showing structure for CHEM024852: 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-methylenedioxyphenyl)-1-propanol

10067873
  -OEChem-09042103113D

51 53  0     1  0  0  0  0  0999 V2000
    0.1701   -0.6870   -0.1532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5015   -0.6102    3.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3300    1.8534   -1.5325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0956    0.2903   -1.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0582    1.8940    0.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9779   -2.6207   -0.9781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2724   -0.1891    1.7624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2190   -1.1410    1.1415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5716   -0.0904    1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7080   -2.5772    1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7538    0.9057    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6018   -1.0023    1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4907   -0.3698   -0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9720    0.9569   -0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9803    0.0645   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8260   -0.9284    0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319    0.9305   -0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3956   -1.3468   -0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1830    0.2771   -0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780    1.2540   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418   -1.0232   -0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6765    1.4246   -1.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6223    0.6229   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4387    0.4265    0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909    3.1971    0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525   -2.9217   -2.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0767    1.4103    1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8448    0.8181    1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481   -1.1609    1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4647   -2.6793    0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1158   -3.2376    0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1138   -2.9557    1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696    1.6165   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4678   -1.7840    2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6226   -1.6301    0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6506   -0.5667    3.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6788    2.2466   -0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4427   -1.7899   -1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7403    1.1591   -2.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3599    2.2590   -1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7111    1.6550   -1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553    0.0033   -1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5217   -0.5859    0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3185    3.1981    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942    3.6357   -0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7577    3.8336    0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978   -2.2983   -2.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -2.7756   -3.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452   -3.9705   -2.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6547    1.1983    1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0333    2.4365    0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 36  1  0  0  0  0
  3 14  1  0  0  0  0
  3 22  1  0  0  0  0
  4 15  1  0  0  0  0
  4 22  1  0  0  0  0
  5 17  1  0  0  0  0
  5 25  1  0  0  0  0
  6 18  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  2  0  0  0  0
 12 34  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 27  2  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10067873

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
8
50
76
54
80
95
44
13
14
29
70
81
79
90
101
94
58
27
22
9
51
74
96
111
48
7
1
37
82
15
18
46
73
3
12
55
78
88
91
66
89
93
49
23
87
21
43
69
63
40
104
110
33
28
64
6
11
31
60
38
108
65
56
19
16
71
62
98
106
10
42
20
107
24
30
26
83
97
5
75
59
86
36
41
61
53
99
100
85
102
105
109
2
103
45
4
32
47
77
67
57
39
17
72
92
34
52
68
35
84
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.36
11 -0.15
12 -0.15
13 0.08
14 0.08
15 0.08
16 -0.15
17 0.08
18 0.08
19 -0.14
2 -0.68
20 -0.15
21 -0.15
22 0.56
23 0.28
24 -0.29
25 0.28
26 0.28
27 -0.3
3 -0.36
33 0.15
34 0.15
35 0.15
36 0.4
37 0.15
38 0.15
4 -0.36
43 0.15
5 -0.36
50 0.15
51 0.15
6 -0.36
7 0.42
8 0.28
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 2 donor
1 27 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 3 4 14 15 22 rings
6 13 17 18 19 20 21 rings
6 9 11 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00999FA100000008

> <PUBCHEM_MMFF94_ENERGY>
97.5359

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.988

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18266480774972329960
10930396 42 18192403434526315144
11796584 16 16950569909058488410
12236239 1 16630533912098622956
12403259 415 18260833747634332017
12596602 18 14057013753610750157
13402501 40 18260547826981465173
13583140 156 18187375379639917218
13911987 19 18199486509263484756
14251757 17 18336267834527732157
14466204 15 17894347787380505312
14767858 380 16702018699417775642
14950920 106 11098154236183764901
15183329 4 17095522881633813104
15238133 3 16370732521643133062
15537594 2 15769782325733196919
17138139 8 16629376165146814935
17349148 13 17917443007525817114
1813 80 14764340540447125979
18608769 82 17676497172625131249
19489759 90 17603870026356450689
200 152 17560810913477206163
20511986 3 17131002961946519529
21033648 144 18195255635273585432
21033648 29 18187362181347769457
21859007 373 18188194477670351380
221357 26 18411416181695709437
22393880 68 18334007303235594019
23559900 14 18343018934305760825
23569917 315 17918001577183179974
23598288 3 16341758088407390403
2838139 119 18113612413181586557
4072396 5 18408599254638191834
46194498 28 18263937681801955229
59755656 520 16732697285746496531
6004065 56 18130781317345988000
6328613 192 16443357506905044788
7226269 152 18040156210504958936
9981440 41 17095249107580756011

> <PUBCHEM_SHAPE_MULTIPOLES>
520.43
14.53
2.61
1.87
4.46
0.47
-0.43
-6.43
2.88
1.16
0.72
-1.45
0.63
2.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
1112.474

> <PUBCHEM_SHAPE_VOLUME>
290.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM024852: 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-methylenedioxyphenyl)-1-propanol

Structure for CHEM024852: 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-methylenedioxyphenyl)-1-propanol