Showing structure for FDB004846 (Propyl angelate)

6437044
  -OEChem-10012102363D

24 23  0     0  0  0  0  0  0999 V2000
   -0.5236   -0.1666    0.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788   -0.4096   -1.7702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686    0.1102    0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057   -0.0734   -0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2619    0.2020    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944   -0.4197    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5349   -0.3341   -0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2315   -1.7657    0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    0.7475    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9981    2.1094    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218   -0.7237    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6513    1.0138    1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9965   -0.9922   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8100    0.7821   -1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5132   -0.7088   -0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0053    0.3342    0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3405    1.0525   -0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503   -1.6990    1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4545   -2.2088    1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199   -2.4374   -0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3371    0.7242    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412    2.7509    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791    2.1206   -0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906    2.5554   -0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6437044

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
30
27
23
46
24
40
34
18
31
32
28
15
3
42
19
11
45
13
7
26
41
38
39
16
5
47
21
17
4
37
14
10
1
20
35
22
29
8
36
6
12
43
33
44
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 0.14
2 -0.57
21 0.15
4 0.28
6 -0.12
7 0.71
8 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 2 acceptor
1 5 hydrophobe
1 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
006238B400000002

> <PUBCHEM_MMFF94_ENERGY>
12.584

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16153699946916036013
12162725 195 18202004292122291401
12897270 3 10303805514449357242
12932764 1 18334576836999262567
14390081 3 14548733980840982515
15501101 241 17894628132527485998
15775835 57 17988077923516725520
170605 34 18201163259683508041
20539784 86 18261110785492808712
20715346 28 17385995161735921975
20871998 22 18124874552203746514
21040471 1 16271918346318482494
3248919 1 17561089077366492707
449060 62 18341898540658105441

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
5.73
1.51
1.03
7.17
0.37
0.38
0.58
-1.39
-1.86
-0.26
-0.1
-0.15
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
359.943

> <PUBCHEM_SHAPE_VOLUME>
123.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI