Showing structure for FDB015274 (2-Methylpropyl 3-oxobutanoate)

522677
  -OEChem-09042107383D

25 24  0     0  0  0  0  0  0999 V2000
   -0.6913    0.2797    0.2211 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6613   -1.5209   -0.2711 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3025   -1.0006   -0.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160    0.2781    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8494   -0.5457    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2307    1.4367   -0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3543   -0.6122    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6148    0.6653    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5094   -0.3441    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311    0.1685    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1226    1.1951    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569    0.7132    1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980   -1.3719    0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577   -0.9604   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409    2.0171   -0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2667    1.0722   -1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3799    2.1200   -0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2619   -0.0355    0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2981   -1.4216    0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4589   -1.0628   -0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504    1.0456    1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4468    1.4815   -0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0951    0.7345   -0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120    1.5808    1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    2.0093   -0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
522677

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
10 0.45
11 0.06
2 -0.57
3 -0.57
5 0.28
8 0.12
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 8 anion
3 4 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0007F9B500000001

> <PUBCHEM_MMFF94_ENERGY>
9.4522

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.304

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408326587811158604
10608611 8 18408601427084814301
11062470 55 18410576197117708904
124424 183 8574716788932056867
12932764 1 14907892726797876387
14123238 8 18412826923237075337
14325111 11 18411419514025328258
170605 34 18409730651322639858
18186145 218 18131638880612310992
190213 19 16370444457833103633
1986462 14 18261395516376372549
20281407 28 10447925109172188693
20645477 70 18059863826940717758
21119208 17 14045748131386040977
21293036 1 18131914879210274768
23402539 116 17967524723179233599
23402655 69 18201997703526421125
449060 50 18340206392442052684

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
8.47
1.3
0.67
0.29
0.07
0.01
1.48
-0.18
-0.03
0.18
0.15
0.06
0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
389.575

> <PUBCHEM_SHAPE_VOLUME>
131

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI