ContaminantDB: Showing structure for CHEM004736: TRANS-ANETHOLE

637563
  -OEChem-10181916063D

23 23  0     0  0  0  0  0  0999 V2000
    3.2018    0.5781    0.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8635   -0.2451   -0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190    1.0770   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0582   -1.2906   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8689    0.3081    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473    1.3536   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4244   -1.0140    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2879   -0.5338   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2833    0.3242    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7361   -0.0196    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892   -0.5379    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982    1.9221   -0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2705   -2.3272   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    2.3852   -0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853   -1.8731    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -1.5394   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0689    1.3301    0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1869    0.0874    1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2504    0.6586   -0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9044   -1.0454   -0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0173   -1.1537   -0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9437   -1.1231    1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1083   -0.1391    0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
637563

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 0.14
11 0.28
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
2 0.03
3 -0.15
4 -0.15
5 0.08
6 -0.15
7 -0.15
8 -0.18
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 10 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>
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>
0009BA7B00000001

> <PUBCHEM_MMFF94_ENERGY>
34.9657

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18334855030562897784
10219947 1 18409451388100858893
11062470 55 14045743724844365249
11401426 45 18343013402276898892
11471102 20 18409726266044778285
12032990 46 18409453561554920174
12932764 1 16153973759628905491
13380535 76 18411702093030758207
13690532 89 18410011026629304698
14325111 11 18339079392664639317
14993402 34 18342740727704041135
16945 1 18335406980925615396
18511873 20 18343301500156548493
193761 8 17689997838830058406
20201158 50 18333733507280548707
20645477 70 18337947866984187591
20871998 22 18198628718036281934
23235685 24 18410568504778462698
23402539 116 15985099692016241233
23402655 69 18341321198965315413
2748010 2 18122339073720016468
366044 4 18411699902328256026
528886 8 18412258454234919475
53655031 270 18341332210332852377

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
7.12
1.24
0.62
3.28
0.06
0
-0.35
-0.52
-0.38
0.02
0.04
-0.01
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
449.083

> <PUBCHEM_SHAPE_VOLUME>
129.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM004736: TRANS-ANETHOLE

Structure for CHEM004736: TRANS-ANETHOLE