Showing structure for FDB011412 (2-(4-Methylphenyl)propanal)

60990
  -OEChem-09042105223D

23 23  0     1  0  0  0  0  0999 V2000
    2.2583    1.6915    0.7109 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9068   -0.6410    0.0992 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4400   -0.3776    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4169   -1.0354    0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753    0.5267   -0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634   -1.2294   -1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043    0.1154   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891   -0.7890    0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475    0.7733   -0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357    0.5870    0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7712    0.3785   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1165   -1.3704    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0319   -1.7427    1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753    1.0508   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9164   -2.1343   -1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5208   -1.4933   -1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964   -0.5152   -2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4463   -1.3065    1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8367    1.4817   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    0.4193    0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0930    0.6324   -1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3419   -0.5054    0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0269    1.2081    0.5744 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  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  2  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 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>
60990

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
6
4
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.45
11 0.14
13 0.15
14 0.15
18 0.15
19 0.15
2 0.2
20 0.06
3 -0.14
4 -0.15
5 -0.15
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000EE3E00000001

> <PUBCHEM_MMFF94_ENERGY>
24.9243

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17603587456289647433
11031198 65 18131073774643459348
12326174 3 18130785612640195062
12932741 1 18410022038999421586
12932764 1 18261391113861054511
13538477 17 15697707177430278454
15219456 202 18411142467370980858
15310529 11 17275101721772330835
15775835 57 17821723931705406080
16945 1 17458064859060196663
18186145 218 18337953390100678701
19026448 5 17489868220288212463
20201158 50 18411418397492203842
20645464 45 18334289889933393426
20645476 183 16200144439033670997
20653085 51 18059582317466813121
20715346 28 18335433403649082923
21040471 1 17531243894491414247
23235685 24 17385729066973827119
23552423 10 16443908236996273434
2748010 2 17678191592435550359
3248919 1 17703785907858089867
369184 2 18260539039467360075
5084963 1 17023744481496432210
6333449 129 18261668276759197835

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.9
1.28
1.1
1.58
0.07
0.15
0.6
0.01
-0.37
-0.16
-0.53
-0.03
0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
451.38

> <PUBCHEM_SHAPE_VOLUME>
128.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI