Showing structure for FDB004558 (p-Ethylacetophenone)

13642
  -OEChem-10201916003D

23 23  0     0  0  0  0  0  0999 V2000
   -3.1482   -1.1457   -0.1774 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7040    0.0068    0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887    0.0344    0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729   -0.0434    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871    1.2020    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325   -1.2134    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4014    1.1769    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -1.2386    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982    0.0585   -0.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5208   -0.0700   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3113    1.2325   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4937    0.9099    1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5272   -0.8379    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992    2.1591    0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -2.1514    0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201    2.1296    0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563   -2.2017    0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6491   -0.8274   -1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9832    0.0781   -0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153    0.9434   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0097    1.8175   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756    1.8005    0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3763    1.0003   -0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  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>
13642

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.42
11 0.06
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.14
3 0.14
4 0.09
5 -0.15
6 -0.15
7 -0.15
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 9 hydrophobe
6 2 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000354A00000001

> <PUBCHEM_MMFF94_ENERGY>
25.4504

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 16081085974319738006
11062470 55 16950282892645569716
11206711 2 18408597054755275325
12032990 46 18342181097834393874
12897270 3 18413103939947983992
12932764 1 17846768620463717531
14325111 11 18410571799097597528
14911166 2 18412545414006115044
14993402 34 18113338639096782462
15775835 57 18334013856769995405
16945 1 18410847772147264578
18186145 218 18343019990957541936
19026448 4 16702297966517500122
19026448 5 16732698350634251624
193761 8 17545600510004781066
20645476 183 17894925069803550998
21293036 1 18409452513772622228
23235685 24 18408598150019213320
23402539 116 18341606006609514980
23402655 69 18196635330010970157
23463225 33 18262230007057958274
23552423 10 18044936770855571954
23559900 14 18343303670175251692
2748010 2 18050281767291903344
3312278 4 18411982438393646761
5084963 1 18272087253185969801
528886 8 18411410687951963689
53812653 166 18342166752564452344

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.84
1.38
0.73
0.86
0.04
0.06
-0.49
1.15
-0.58
-0.04
0.38
-0.02
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
451.692

> <PUBCHEM_SHAPE_VOLUME>
128.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI