Showing structure for FDB011794 ((R)-3-Octyl acetate)

11593514
  -OEChem-12282200413D

32 31  0     1  0  0  0  0  0999 V2000
    2.1946   -0.0033    0.2526 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616   -1.7912   -1.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254   -0.0798    0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0218    0.6750   -0.1910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5506    0.4883   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7355   -0.3636    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732    2.1279    0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0898    0.1727   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299    2.8451   -0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2671   -0.6851    0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091   -1.3059   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -2.0801    0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2355   -0.0810    1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832   -1.1367    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307    0.6849   -1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5302    0.5225   -1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6914    1.5134    0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7340   -0.4194    1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6102   -1.3891   -0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608    2.1550    1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2005    2.6845   -0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2302    1.1898    0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0923    0.2440   -1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953    2.8333   -1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3137    3.8897    0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2353    2.3829    0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2063   -0.2551   -0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3188   -0.7494    1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1799   -1.7002   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478   -2.0554    1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0818   -1.6610    0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1672   -3.1215    0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11593514

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
53
60
47
56
71
35
18
64
55
9
67
22
36
54
59
24
4
62
5
65
45
66
8
17
26
57
46
70
49
72
69
68
2
58
33
44
48
19
10
15
6
25
12
50
7
20
28
61
23
38
13
30
41
39
14
16
51
3
63
37
52
34
11
27
32
43
31
42
29
40
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.66
12 0.06
2 -0.57
4 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 2 acceptor
1 9 hydrophobe
4 3 5 6 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00B0E72A00000001

> <PUBCHEM_MMFF94_ENERGY>
10.1808

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18265613380541300740
12346645 6 18340768246804338732
12532896 13 17762901365738353924
14251717 144 18412825789666584487
14252887 29 18129944472969868826
15477762 27 18412545396683885847
18186145 218 17748820813879891169
20339313 130 18342740689270991921
20369508 70 18187638081530607635
20559304 39 18059859471453398289
20645477 70 18411981390701376759
20671657 53 18336264535802905873
20708731 107 18411142454306906372
20871998 22 18127693734113040222
21501925 9 18341605988817832899
2255824 54 18410858780148639047
22959321 4 18410575093965118137
23532345 1 18264773332161640449
3071541 37 18263368143237164236
7364860 26 18341333378754120580
81228 2 17693097362283157280
81539 233 18190179173114106796

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
7.83
2.55
0.8
12.92
1.11
0.06
-2.61
-0.51
-3.98
-0.06
-0.31
-0.27
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
428.929

> <PUBCHEM_SHAPE_VOLUME>
150.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI