ContaminantDB: Showing structure for CHEM043340: (S)-tert-butyl 6-(5-(7-bromo-9,9-difluoro-9H-fluoren-2-yl)-1H-imidazol-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate

59611150
  -OEChem-10101915013D

61 66  0     1  0  0  0  0  0999 V2000
   -9.2154   -1.0245    0.5301 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5463   -2.1424   -0.1510 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5585   -1.3138    1.8629 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1907   -1.9787    0.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2094   -2.3042   -0.9588 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7633   -0.3213    0.1495 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888    0.7528    0.4845 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7588    1.8572   -0.8701 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9120    1.6518    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2614    2.9514   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1475    2.4189    1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7293    1.5800    1.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0357    0.3535   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450    0.4845    0.9627 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6842    1.0525    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499   -1.5966   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862    1.4080   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4543    2.0827   -1.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798   -3.2854   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8507    1.3295   -0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3648   -3.5131    0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990   -3.3366   -1.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7457   -4.3109    0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4720    0.1722    0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6116    2.4202   -0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    0.1349    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6256    1.2274   -0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7555   -0.9962    0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091    2.3755   -0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0269    0.8920   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1325   -0.4102    0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1643    1.6201   -0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3625   -0.9985    0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4109    1.0319   -0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5089   -0.2645    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1145    2.0248    0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1448    2.9388    1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6672    3.8298    0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6366    2.9165   -1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2110    2.5366    1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0820    1.2544    2.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1629    0.4768   -1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8410   -0.2777    0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4423   -0.1459    1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884    0.1603    1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    2.7184   -2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792   -2.7517   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062   -4.3838   -0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9591   -4.0880    1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109   -5.3165    0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3382   -3.4234    1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793   -4.4997   -0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368   -2.4389   -2.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7947   -3.4263   -2.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373   -4.2069   -2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9122   -0.6898    0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1303    3.3260   -1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5831    3.2259   -1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1045    2.6217   -0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4219   -2.0006    0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3084    1.5981   -0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5 16  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 45  1  0  0  0  0
  8 15  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  1  0  0  0  0
 14 44  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 46  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 47  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  1  0  0  0  0
 24 56  1  0  0  0  0
 25 29  2  0  0  0  0
 25 57  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 58  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 59  1  0  0  0  0
 33 35  2  0  0  0  0
 33 60  1  0  0  0  0
 34 35  1  0  0  0  0
 34 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59611150

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.11
10 -0.2
11 -0.2
12 0.09
13 0.4
14 0.48
15 0.01
16 0.78
17 -0.2
18 0.08
19 0.28
2 -0.34
20 0.05
24 -0.15
25 -0.15
26 -0.14
28 0.97
29 -0.15
3 -0.34
31 -0.14
32 -0.15
33 -0.15
34 -0.15
35 0.11
36 0.1
37 0.1
38 0.1
39 0.1
4 -0.43
45 0.27
46 0.15
5 -0.57
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.66
60 0.15
61 0.15
7 0.03
8 -0.57
9 -0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 hydrophobe
1 5 acceptor
1 7 donor
3 7 8 15 cation
4 19 21 22 23 hydrophobe
5 26 27 28 30 31 rings
5 6 9 12 13 14 rings
5 7 8 15 17 18 rings
6 20 24 25 26 27 29 rings
6 30 31 32 33 34 35 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
2

> <PUBCHEM_CONFORMER_ID>
038D980E00000001

> <PUBCHEM_MMFF94_ENERGY>
96.757

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.911

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18194399992174102549
10165383 225 18342736373836902504
10316853 100 18335144176425584558
10533779 47 18190202143891313219
10835480 77 18337665335102819133
11135926 11 18338784697847151020
11181472 205 17631742543680375569
117089 54 17483407318055148470
11719270 70 18408604794708368076
13402501 40 18335423447846539738
13533116 47 18131347475360008369
1361 2 18408886239340823826
13617811 41 18260276260795110668
13835254 42 18340768135278516840
14068700 686 18337950100103651876
14394314 77 18271807947758840593
15082195 135 18041860453965439948
15183329 4 17022902350511632281
15361156 5 18114475517061443887
15419008 42 17825929460602590789
15721738 202 18059012778675162747
16067689 302 18413110568254367839
16990366 60 18049157766732446242
16992610 120 18263934414440496268
18365409 1 18196934598831226270
19301679 30 18337107874085745497
19315958 150 18411139134740408569
1979834 28 18412538808694501930
20721686 56 18334298648147741795
21130935 74 18340488877073434899
21197605 99 18411419531411640398
21267235 1 18040719195392904017
22149856 69 18339090310788712433
23559900 14 18335136497182165453
24771750 20 17752779196968450301
3004659 81 17749111101465238549
32027 91 17902781964872745950
3383291 50 17967818288847670587
3633792 109 18339638933400809033
404807 14 17406283127391942103
4073 2 18335985345490405531
4093350 32 17561086877815931151
4340502 62 18343578573762672916
437795 51 18273219695077025924
4403749 210 18124023796528529456
5265222 85 18122629624522377080
58902169 19 11891333188276267257
59755656 215 18408886221981249134
6441014 3 17328864292649892226
9831232 110 18261395503744802071

> <PUBCHEM_SHAPE_MULTIPOLES>
685
22.45
4.19
1.12
26.21
4.23
0
-3.07
4.6
-7.38
-0.84
-0.63
0.07
2.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
1510.056

> <PUBCHEM_SHAPE_VOLUME>
380.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043340: (S)-tert-butyl 6-(5-(7-bromo-9,9-difluoro-9H-fluoren-2-yl)-1H-imidazol-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate

Structure for CHEM043340: (S)-tert-butyl 6-(5-(7-bromo-9,9-difluoro-9H-fluoren-2-yl)-1H-imidazol-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate