ContaminantDB: Showing structure for CHEM007742: 4-(2,2,3-TRIMETHYLCYCLOPENTYL)BUTANOIC ACID

25099817
  -OEChem-10091916323D

36 36  0     1  0  0  0  0  0999 V2000
    4.5183    0.9510    0.6201 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1646   -0.7397    1.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8432    0.6985   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7291   -0.1696   -0.7010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0379   -0.2890   -0.1374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9527   -1.5723   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4370   -1.6489    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7043    0.3113   -0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5124    1.1213    1.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1109    1.9630   -0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2649    0.0547    0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7382   -0.5814   -1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736   -0.0805   -1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -0.0184    0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9236   -0.2296   -1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3653   -0.3545   -1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3473   -1.7419    0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867   -2.3490   -0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9374   -2.4627   -0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445   -1.8529    1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9341    0.3731    0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988    1.3286   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6442    1.7887    1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966    0.2631    2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3435    1.6743    1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380    2.6244   -0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529    2.5332   -0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3505    1.7167   -1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0485    0.0441    1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0609   -0.6763    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6554    1.0427    0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6753   -1.6012   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5089   -0.6450   -2.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2550    0.9210   -1.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8690   -0.7439   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945    0.9953    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 36  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25099817

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
110
46
55
142
64
114
131
59
130
18
113
12
102
23
124
35
116
37
15
123
91
32
105
126
10
79
28
70
92
143
25
82
119
68
66
48
43
78
103
120
86
61
122
129
3
51
115
133
73
31
4
93
62
7
97
9
98
127
52
50
53
136
106
134
125
40
132
42
19
128
140
118
22
29
141
139
88
20
44
74
2
60
121
47
16
117
57
67
38
71
76
101
45
137
95
135
34
99
104
56
27
85
21
72
84
24
89
30
58
94
54
65
26
17
39
8
90
77
49
69
87
138
6
109
81
83
75
13
100
80
41
111
33
11
112
63
108
14
36
5
96
107

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
13 0.06
14 0.66
2 -0.57
36 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 1 2 14 anion
3 3 9 10 hydrophobe
5 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
017EFE2900000001

> <PUBCHEM_MMFF94_ENERGY>
31.6418

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18342748420423095407
12251169 10 18260546749271279652
12932764 1 18041007228161956380
13024252 1 14923948959744260445
13214271 11 16917067780658534893
13296909 8 18114174211856932333
13581323 91 18186240632057733022
13764800 53 17989214728334573906
14144814 61 18261112954656949926
15342168 16 16056591131580255432
15775835 57 18260267438773495754
16945 1 18408047299452934223
17846911 113 18201721743218964699
18186145 218 17845379860015774750
200 152 16371006334176589243
20510252 161 18342742871093441793
20528008 55 17989209247966938111
20645477 70 13623525762668674536
22926399 37 14764346063300503090
23402539 116 18336256904009998655
23419403 2 17554009489477765165
23559900 14 18272381840940701470
2748010 2 17975146340061422943
5706482 22 18261386686029106975
90316 7 18186806846455831581

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
7.52
1.53
1.21
5.46
0.06
0.11
0.59
1.86
-1.03
-0.06
0.45
0.17
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
542.922

> <PUBCHEM_SHAPE_VOLUME>
168.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007742: 4-(2,2,3-TRIMETHYLCYCLOPENTYL)BUTANOIC ACID

Structure for CHEM007742: 4-(2,2,3-TRIMETHYLCYCLOPENTYL)BUTANOIC ACID