ContaminantDB: Showing structure for CHEM013842: Phenol, 3,4-bis(1-methylethyl)-

92304
  -OEChem-10091910363D

34 35  0     0  0  0  0  0  0999 V2000
   -3.2484    2.9015    0.6260 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2477    2.9010    0.6298 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.8697   -0.9463   -0.4198 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8681   -0.9460   -0.4225 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0020   -0.1648   -0.5058 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2624    0.7815   -0.1438 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2611    0.7824   -0.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014   -1.3059    0.6463 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022   -0.6828   -1.9171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5704    0.4012   -0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5746    0.4001   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011   -0.9409    2.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5962    1.2864    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950    1.2865    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740   -0.9006   -0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8723   -0.8997   -0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -2.1969    2.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9258    0.8701    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9245    0.8699    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2038   -1.3172   -0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2019   -1.3165   -0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2295   -0.4316   -0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2278   -0.4315   -0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900   -0.3435    2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876   -0.3430    2.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173   -1.6302   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1155   -1.6288   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -1.9512    3.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8791   -2.8100    2.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804   -2.8103    2.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7268    1.5596    0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7258    1.5590    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4262   -2.3348   -0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4241   -2.3336   -0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 26  1  0  0  0  0
 16 21  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 22  2  0  0  0  0
 18 31  1  0  0  0  0
 19 23  2  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92304

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 0.08
11 0.08
12 0.28
13 0.18
14 0.18
15 -0.15
16 -0.15
18 -0.15
19 -0.15
2 -0.18
20 -0.15
21 -0.15
22 0.18
23 0.18
26 0.15
27 0.15
3 -0.18
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.18
5 1.51
6 -0.35
7 -0.35
8 -0.55
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 9 acceptor
6 10 13 15 18 20 22 rings
6 11 14 16 19 21 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
0001689000000001

> <PUBCHEM_MMFF94_ENERGY>
46.8747

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18342739623950278052
12107183 9 17692816986437974178
12166972 35 18343304781839298984
12236239 1 18334012779139288757
12549972 3 18189343536293516888
12592029 89 18059861640691594262
12788726 201 14836133100327270882
13167823 11 18343863316175404406
14251764 18 18408322190513733812
14341114 176 18342178885936896613
15183329 4 18411702063044868098
17844677 252 18272657843654595612
18186145 218 18113891671928688036
200 152 17703792513802452310
21033650 10 17976853941875794284
21267235 1 18343589542074906013
21315763 129 18343865498066516740
221357 26 18343018899835479544
22393880 68 18261381214225434861
22956985 138 15649552850248006178
23402539 116 18342735222115163149
23536379 177 18202283589054658542
23559900 14 18114748252011945492
23569943 247 17825948122589783706
3004659 81 18412261740301632164
351380 180 18413388752225378260
4073 2 18261958556398026218
4214541 1 18271807891270332861
474 4 18113902705562735845
5104073 3 18273214175047122465
54446538 1 18343300366253845741
59755656 215 18261108552110126599
59755656 520 17749107798540546395
633830 44 18260823821558430149
7495541 125 16916779742839901139
9981440 41 17403447971538951944

> <PUBCHEM_SHAPE_MULTIPOLES>
461.18
15
2.36
1.45
0.03
1.68
-1.18
-1.81
3.67
0
-0.95
0
-1.08
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
920.892

> <PUBCHEM_SHAPE_VOLUME>
275.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM013842: Phenol, 3,4-bis(1-methylethyl)-

Structure for CHEM013842: Phenol, 3,4-bis(1-methylethyl)-