ContaminantDB: Showing structure for CHEM010844: Cyclohexanol, 2-(1,1-dimethylethyl)-, acetate, (1R,2R)-rel-

88480
  -OEChem-10101916253D

36 36  0     1  0  0  0  0  0999 V2000
   -0.9306    0.6004    0.3249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7383    1.2874   -0.9388 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428   -0.4221   -0.4188 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9446    0.8191   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133   -0.0699   -0.7730 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2049   -1.4725    0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1195   -1.3250   -1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945   -2.7180    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0483   -2.3740   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277    1.8357   -1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3218    1.4601    1.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    0.4210    0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269    0.9822    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9575    0.9757    1.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5995   -0.8694   -1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3371    0.5885   -1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8145   -1.1098    1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324   -1.8051    0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116   -1.7626   -2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719   -1.1090   -1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4084   -3.4196    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -3.2306   -0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709   -3.2822   -0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5692   -2.0092    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6084    2.6694   -0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413    2.2815   -1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555    1.3770   -2.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285    0.7830    2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985    2.1449    1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0717    2.1205    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0326    1.3105    0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214   -0.1937   -0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972   -0.1230    1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4736    1.6639    2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9767   -0.0371    1.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9873    1.3082    1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  6  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
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
88480

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
14 0.06
2 -0.57
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
000159A000000001

> <PUBCHEM_MMFF94_ENERGY>
42.4638

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18337956670980796351
10702982 57 18409444804021625606
11680611 10 17896867949498434330
12202030 40 13624347084743121584
12326174 3 18054517902194630023
12423570 1 8501269536545092878
14617773 55 18049443939542515710
14817 1 10472794176675439675
15076042 46 18048595121077143758
15775835 57 18271804592788047537
16945 1 18190751842398735494
17834069 17 18335434451747443731
18511873 20 18342178843456416540
19837323 101 17203339930669272029
20510252 161 17978502371271080458
20711985 344 17836669769339652006
21501502 16 18194126441643499100
21524375 3 18343866614915846973
22802520 49 17983878936155179892
23419403 2 9994018916535335446
23559900 14 18202008751047560668
2748010 2 18409735036378884030
276578 36 18341344300676366145
305870 269 18268712697213028753
353137 74 18048023361855628543
430814 3 18337967743427740313
5084963 1 18118385470630411294
528862 383 18263076609135550179
63268167 104 18270108003185453257
6992083 37 18041265673634938500
81228 2 17979074117296411987

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.02
2.59
1.23
0.05
1.64
-0.04
-2.39
-0.49
-0.5
-0.17
-0.24
-0.37
-0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
548.729

> <PUBCHEM_SHAPE_VOLUME>
163.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM010844: Cyclohexanol, 2-(1,1-dimethylethyl)-, acetate, (1R,2R)-rel-

Structure for CHEM010844: Cyclohexanol, 2-(1,1-dimethylethyl)-, acetate, (1R,2R)-rel-