Showing structure for FDB016171 (4-Isopropyl-3-cyclohexene-1-carboxylic acid)

62117
  -OEChem-09042108123D

28 28  0     1  0  0  0  0  0999 V2000
   -3.5779   -0.9916   -0.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4034    1.1642    0.3458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -0.0452   -0.3457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6425    1.2380   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448    1.0662   -0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204   -0.2444    0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8633   -1.2134    0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167   -0.3495    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6370   -1.2608    0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8914    0.1395   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544   -0.1855   -1.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5329    0.6825    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228   -0.2660   -1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7549    1.5080    1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0452    2.0793   -0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712    1.9192    0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9704    1.1347   -1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356   -2.1591    0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2227   -1.1631    1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173   -1.3435    0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0865   -2.1848    0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032    0.8269   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9796   -0.8918   -2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5326   -0.3807   -1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0692    0.6479    2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539    1.7054    0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016    0.4769    1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5388   -0.8915   -0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 28  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62117

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
10 0.66
2 -0.57
21 0.15
28 0.5
3 0.06
5 0.14
6 -0.28
7 0.14
8 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 1 2 10 anion
3 8 11 12 hydrophobe
6 3 4 5 6 7 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000F2A500000002

> <PUBCHEM_MMFF94_ENERGY>
11.299

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.427

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 17676482856871431304
10219947 1 16515404062286184134
11062470 55 17561362893904772704
11132069 177 18409162199421049809
11543360 7 16630230493986479461
12032990 46 18410299133130634803
12932764 1 18411695448357102988
13296908 3 17917711305252440126
13538477 17 17240768432103233074
13705890 14 16988846090058231630
13760787 5 17603587413065706902
14144814 61 18333729113280916163
14325111 11 18410853252525527705
14993402 34 17821734948338744302
15310529 11 15769775740983452626
15775835 57 18334297530743535881
16945 1 18113618988554684386
17846911 113 18335692849806961264
18186145 218 18343302539580981536
19026448 4 17275103929111214358
19026448 5 15985105214721451259
193761 8 17614004413886851595
20645476 183 17168439258588060978
20645477 70 16415202221930685852
21293036 1 18259991491382732870
23235685 24 18260546714526419138
23380061 330 18409162229596428349
23402539 116 18340757183416613462
23402655 69 18191285110804177501
23463225 33 17968652718671401194
23559900 14 18410862066885122230
2748010 2 17973448989906855339
3248919 1 17458347424652697442
449060 50 17203040898035183968
53812653 166 18411130333866940792
7364860 26 18195801860983403130

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
6.26
1.31
0.93
0.61
0.01
-0.09
-0.41
-0.29
0.42
0.13
-0.8
-0.01
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
468.636

> <PUBCHEM_SHAPE_VOLUME>
138.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI