ContaminantDB: Showing structure for CHEM063582: 3-(4-Methoxyphenyl)propan-1-ol

79406
  -OEChem-12022200153D

26 26  0     0  0  0  0  0  0999 V2000
   -4.9852   -0.4268    1.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    0.2211    0.4970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8281    0.2044   -0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7381   -0.1020    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3849    0.2086   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2071   -0.1544   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217    1.3904   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585   -0.9693   -0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5719    1.3944    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7088   -0.9654   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155    0.2166    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -1.0176    0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0001   -0.5329   -1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021    1.1742   -1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999    0.6511    1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4528   -1.0578    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5360    0.8038   -0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3965   -0.9365   -0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471    2.3143   -0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1040   -1.8966   -0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390    2.3181    0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2268   -1.9149   -0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7075   -1.2931    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3703   -1.3774   -0.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256   -1.7673    1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3673   -0.8301    0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 23  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  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  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
79406

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
6
8
3
9
11
4
5
10
2
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 -0.15
11 0.08
12 0.28
19 0.15
2 -0.36
20 0.15
21 0.15
22 0.15
23 0.4
3 0.14
5 -0.14
6 0.28
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 2 acceptor
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0001362E00000001

> <PUBCHEM_MMFF94_ENERGY>
32.7958

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18342173375440815924
11062470 55 11600004366434155094
12032990 46 18337952290620654086
12251169 10 18343584057797372679
13760787 5 18412255160306155692
14252887 29 18271531913841101062
14943859 89 13542460973085462383
15375462 189 18334002883118342642
16945 1 18271509949694568324
17844478 74 18260541208336433908
20645477 70 18198047102503132855
20871998 22 18200319792789572302
21119208 17 12612752428193385571
21293036 1 7997969089494270476
21501502 16 18122904493100525239
22485316 2 17385719201549901803
231179 274 12679464170584507787
23402539 116 17989198244993994301
23559900 14 10953752071599825218
26918003 58 18410295822449113835
2748010 2 17912072859786743980
4047638 21 12967132722032470750
42 15 18410014334234047161
53655031 270 17989488502350533256

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
8.09
1.22
0.85
5.16
0.24
0.01
-2.28
-2.82
-0.76
0.01
0.42
-0.06
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
473.077

> <PUBCHEM_SHAPE_VOLUME>
139.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM063582: 3-(4-Methoxyphenyl)propan-1-ol

Structure for CHEM063582: 3-(4-Methoxyphenyl)propan-1-ol