Showing structure for FDB013868 (4-Isopropyl-2-methoxy-1-methylbenzene)

80790
  -OEChem-10012103163D

28 28  0     0  0  0  0  0  0999 V2000
   -1.9726   -1.4415   -0.5338 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196    0.0858    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542    0.3592    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2589   -0.6756   -0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1654   -0.4078   -1.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0017   -0.9099    1.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790    1.6500    0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117   -0.4197   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870    0.8711   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6916    1.9059    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506    1.1634   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654   -2.1809    0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1488    1.0217    0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6146   -1.6864   -0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519   -1.3834   -1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2557   -0.5069   -1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9207    0.3000   -2.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393   -0.5631    2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902   -1.0144    1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812   -1.9053    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626    2.4676    0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0472    2.9162    0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5363    0.6437   -0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5226    0.8575    0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2411    2.2328   -0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9827   -1.5263    1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6446   -2.7015    1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759   -2.9253    0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
80790

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.36
10 -0.15
11 0.14
12 0.28
14 0.15
2 0.14
21 0.15
22 0.15
3 -0.14
4 -0.15
7 -0.15
8 0.08
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 5 6 hydrophobe
6 3 4 7 8 9 10 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>
00013B9600000001

> <PUBCHEM_MMFF94_ENERGY>
40.1587

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18201147832424530114
12716758 59 18198626531966058142
12932764 1 17967533454478487828
13380535 76 18269266872838310775
13538477 17 18260548888054151546
14128692 85 18336556026495865700
15310529 11 17023471841230721116
161256 15 18052824937697758501
16945 1 18339924801089781384
193761 8 18195806495179106353
20588541 1 18271249305013902509
20645476 183 17968673621965897134
20645477 70 17764021763750230375
20711983 138 17632022931565343530
20715346 28 17775001310512228166
20871998 184 18202281420096154887
20871998 22 18198351842890248430
21040471 1 18125159325329958708
21501502 16 18338515369138471901
22802520 49 17987533519516678206
232386 152 18336253566651779658
2334 1 18196368336793406577
23402539 116 18127953240247765869
23552423 10 18189335843236974996
23559900 14 18271246020223712278
2748010 2 18269828877630005453
3312278 4 18408605863970374586
369184 2 18260822662043945120
81228 2 18200876149826113696

> <PUBCHEM_SHAPE_MULTIPOLES>
241.09
4.89
2.01
0.94
1.58
0.25
0.02
1.24
0.09
-1.61
-0.33
0.7
0.21
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
489.017

> <PUBCHEM_SHAPE_VOLUME>
142.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI