Showing structure for FDB029336 (alpha-Ketooctanoic acid)

67600
  -OEChem-09042100453D

25 24  0     0  0  0  0  0  0999 V2000
    2.0106    1.5989    0.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    0.5135   -0.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3303   -1.5708   -0.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8332   -0.5012    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    0.3093    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5722    0.3692    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3873   -0.5612   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091   -0.4651    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6483    0.2879   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636    0.3779    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714   -0.3583   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8320   -1.1040    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8067   -1.2040   -0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1052    0.9505   -0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822    0.9768    0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921    1.0048   -0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5711    1.0460    0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4258   -1.2061    0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3517   -1.2162   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418   -1.0902    0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183   -1.1170   -0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7281    0.9320    0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6534    0.9228   -0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5349   -0.3529   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1602    0.0669   -0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  1  0  0  0  0
  2 25  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67600

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.57
10 0.51
11 0.72
2 -0.65
25 0.5
3 -0.57
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 9 hydrophobe
3 2 3 11 anion
5 4 5 6 7 8 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>
2

> <PUBCHEM_CONFORMER_ID>
0001081000000001

> <PUBCHEM_MMFF94_ENERGY>
5.1066

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.515

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18272370879909666475
11471102 20 18409729560427125450
11987891 38 18412546518018769543
12932764 1 17023168462089365499
14123238 8 17775566442377516677
14251717 144 18411419475281549446
15242439 84 18113617885365300299
15477762 27 18411420600979160270
17834072 33 18341893047563193239
17834076 25 18410575093258288276
18186145 218 17821719564092846331
20279233 1 17894919533268634970
20645477 70 18338234864898522094
20719005 15 18410856564530855819
21119208 17 18343582949716811751
22485316 2 18342173384321030639
23402539 116 18060695083706523461
23402655 69 18412543206514211669
42 15 18409449176477635535
42788 4 18409729560738264373
522135 26 18408041805746598758

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
10.74
1.1
0.59
8.8
0.01
0
-0.24
0.43
-0.89
0
0.09
-0.01
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
387.891

> <PUBCHEM_SHAPE_VOLUME>
130.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI