ContaminantDB: Showing structure for CHEM005816: GERANIC ACID

5275520
  -OEChem-10111919583D

28 27  0     0  0  0  0  0  0999 V2000
   -3.5412   -1.8488    0.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1733    0.3024   -0.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3507    0.9448    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0883   -0.2493   -0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1506    0.7606    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513    0.0186   -0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5747   -0.2212    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971    1.9628    0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8406   -0.3536   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0202    0.0730   -0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3214   -0.8468    1.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3038   -0.5424   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7447    1.1332    1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5532    1.8412   -0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612   -0.4803   -1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466   -1.1539   -0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7884    0.4808   -1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2410    2.5694    1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2352    2.5939   -0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503    1.6964    1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126   -1.2400   -0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4167    0.7837    0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132   -0.8461   -0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1544    0.5084   -1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325   -1.8616    1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8188   -0.2606    2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2684   -0.9035    1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4996   -2.0352    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 28  1  0  0  0  0
  2 12  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  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  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 12  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
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5275520

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
30
35
51
22
12
17
45
2
15
23
4
29
40
19
37
26
28
46
44
39
6
47
7
33
5
21
32
25
43
10
8
16
13
11
36
42
9
49
52
20
50
27
31
3
14
48
24
41
38
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.65
10 0.14
11 0.14
12 0.71
17 0.15
2 -0.57
21 0.15
28 0.5
3 0.14
4 0.14
5 -0.28
6 -0.29
7 -0.28
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 8 hydrophobe
3 1 2 12 anion
3 7 10 11 hydrophobe
4 3 4 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00507F8000000001

> <PUBCHEM_MMFF94_ENERGY>
19.4246

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17458345238751603708
11132069 177 17203602718085152446
114248 4 14490193821103507630
11987891 27 17894344488602872790
12815109 37 18409728460778360709
12932764 1 17822861862185143628
14251717 144 17022900134440201354
14943859 89 8718826487765505900
177051 138 18408603630798533070
17834072 33 18260271867417508564
18186145 218 13551188913719533477
200 152 17312822675829208676
20279233 1 17632300064251036063
20281407 28 18130791169895034543
20528008 55 16702297957874915551
20645477 70 15213295288663813128
20828058 21 18131636656267605852
21061003 4 16774076284549394737
22485316 2 18113896065558769526
22959321 94 18411697711958180139
23402539 116 18411975871088029471
23402655 69 16588295060320670598
23532345 42 18340195384488320160
23557571 272 17988652830780599964
23559900 14 18129385895624938358
573450 72 18261947453664485864
5902787 121 18339922731126236051

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
9.09
1.39
0.91
3.48
0.19
0.17
-2.09
0.18
-1.5
0.3
0.69
-0.08
-0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
445.049

> <PUBCHEM_SHAPE_VOLUME>
146

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005816: GERANIC ACID

Structure for CHEM005816: GERANIC ACID