ContaminantDB: Showing structure for CHEM026249: Neothujol

10550
  -OEChem-10012102533D

29 30  0     1  0  0  0  0  0999 V2000
   -2.2907    1.6091    0.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5539    0.2904   -0.0234 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1988   -0.7199    0.7740 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4083    0.4748    1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6374   -0.7372    0.3063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3863    0.9241   -1.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7987    0.5555   -0.5272 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9071   -0.0586   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076   -1.9754   -0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9420    1.0388   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080   -1.4018    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -1.6836    1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452    1.2540    1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2531    0.2946    2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3064   -0.7392    1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309    0.4987   -2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2326    2.0069   -1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4965    0.4510   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8700   -0.1704   -1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359   -2.0243   -1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7556   -2.8881    0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391   -1.9764   -0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059    1.1486    0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9056    0.8050   -0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054    2.0064   -0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4936   -1.4024    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070   -1.6197   -0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657   -2.2322   -0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1709    1.3428    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  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  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  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
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10550

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
12 0.1
13 0.1
14 0.1
2 -0.19
29 0.4
3 -0.19
4 -0.2
5 0.09
6 0.09
7 0.28
8 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 8 10 11 hydrophobe
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
0000293600000004

> <PUBCHEM_MMFF94_ENERGY>
31.4628

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13086224747884410097
12716758 59 18343015549771168042
12897270 3 18263925612717019574
12932764 1 18340782510727981474
13024252 1 15791745095502519084
14128692 85 17983585387693207670
15310529 11 18272088331096192950
16945 1 18265619972861990538
20525323 117 18261393415968637548
20653085 51 18188788144823165448
21040471 1 18265318522256208313
21501502 16 18408600370754630190
21930827 45 18272076193676935105
23235687 12 18335134267924918158
23402539 116 17970335134512451982
23552423 10 18186800270844842930
2748010 2 18260270732813042670
29004967 10 17132116861667243946
369184 2 18342462534251104072
5084963 1 16661784145604850836
528886 8 18259984846941712226
68250623 7 18409167705574437054

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.6
1.66
1.06
1.44
0.37
-0.21
0.06
0.51
-0.57
0.17
-0.03
-0.11
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
451.333

> <PUBCHEM_SHAPE_VOLUME>
132.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM026249: Neothujol

Structure for CHEM026249: Neothujol